Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385412/Gau-8774.inp" -scrdir="/scratch/webmo-1704971/385412/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8775. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------- O3S sulfur trioxide ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.43534 B2 1.43534 B3 1.43534 A1 119.99998 A2 119.99998 D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.435339 3 8 0 1.243040 0.000000 -0.717669 4 8 0 -1.243040 0.000000 -0.717669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.435339 0.000000 3 O 1.435339 2.486080 0.000000 4 O 1.435339 2.486080 2.486080 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.000000 0.000000 2 8 0 0.000000 1.435339 0.000000 3 8 0 -1.243040 -0.717669 0.000000 4 8 0 1.243040 -0.717669 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2243372 10.2243372 5.1121686 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 S 3 1.00 0.000000000000 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 S 1 1.00 0.000000000000 0.5560090000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2131830000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4204030000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1360450000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4050000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 P 2 1.00 0.000000000000 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 P 1 1.00 0.000000000000 0.8079940000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2774600000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7714100000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1300000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 182 primitive gaussians, 124 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4405534857 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 5.22D-04 NBF= 49 12 33 22 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 33 22 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1") (A1') (E') (E') (A2') (A1') (A2") (A2") (E") (E") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=38267277. 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(RB3LYP) = -623.900426161 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1") (A1') (E') (E') (A2') (A1') (A2") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E") (E") (A1") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -89.12664 -19.21669 -19.21669 -19.21668 -8.18879 Alpha occ. eigenvalues -- -6.15351 -6.14962 -6.14962 -1.22899 -1.10015 Alpha occ. eigenvalues -- -1.10015 -0.64862 -0.56741 -0.54733 -0.54733 Alpha occ. eigenvalues -- -0.43942 -0.43942 -0.41321 -0.41321 -0.36003 Alpha virt. eigenvalues -- -0.11590 -0.11012 0.03721 0.04103 0.04611 Alpha virt. eigenvalues -- 0.04611 0.12645 0.12645 0.15364 0.17021 Alpha virt. eigenvalues -- 0.17021 0.17780 0.17780 0.23014 0.24137 Alpha virt. eigenvalues -- 0.24799 0.25732 0.25732 0.27941 0.31858 Alpha virt. eigenvalues -- 0.31858 0.37924 0.37924 0.41984 0.41984 Alpha virt. eigenvalues -- 0.53091 0.75723 0.75723 0.76279 0.91611 Alpha virt. eigenvalues -- 0.98586 0.98586 1.02391 1.02391 1.07789 Alpha virt. eigenvalues -- 1.07974 1.08350 1.08350 1.35561 1.35561 Alpha virt. eigenvalues -- 1.37637 1.37637 1.40823 1.42927 1.45052 Alpha virt. eigenvalues -- 1.45052 1.47126 1.48812 1.50606 1.69772 Alpha virt. eigenvalues -- 1.80900 1.80900 1.83763 1.83763 1.90346 Alpha virt. eigenvalues -- 1.90346 2.08928 2.08928 2.15639 2.36547 Alpha virt. eigenvalues -- 2.36547 2.47880 2.80742 2.80742 4.86644 Alpha virt. eigenvalues -- 4.86644 4.89757 4.89757 4.91503 4.92349 Alpha virt. eigenvalues -- 4.95106 5.23762 5.23762 6.62993 6.62993 Alpha virt. eigenvalues -- 6.63000 6.68604 6.68604 6.69294 6.71553 Alpha virt. eigenvalues -- 6.79468 6.85928 6.85928 7.09174 7.09174 Alpha virt. eigenvalues -- 7.10300 7.22529 7.22529 8.25146 17.05719 Alpha virt. eigenvalues -- 17.44020 17.44020 49.79710 49.79710 49.80716 Alpha virt. eigenvalues -- 189.39061 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A1')--O Eigenvalues -- -89.12664 -19.21669 -19.21669 -19.21668 -8.18879 1 1 S 1S 0.41092 0.00000 0.00000 0.00000 -0.11969 2 2S 0.65435 0.00000 0.00000 -0.00002 -0.32041 3 3S 0.01543 -0.00000 0.00000 0.00022 0.51914 4 4S -0.00484 0.00000 0.00000 -0.00069 0.59005 5 5S 0.00237 -0.00000 0.00000 0.00133 0.05980 6 6S -0.00047 -0.00000 0.00000 0.01076 -0.02616 7 7S -0.00018 0.00000 0.00000 -0.00277 -0.00334 8 7PX 0.00000 0.00000 0.00087 0.00000 0.00000 9 7PY -0.00000 -0.00087 0.00000 -0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 12 8PY 0.00000 -0.00001 0.00000 -0.00000 -0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 15 9PY -0.00000 0.00002 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00002 0.00000 0.00000 18 10PY 0.00000 -0.00002 0.00000 -0.00000 -0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 -0.00371 0.00000 0.00000 21 11PY -0.00000 0.00371 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.01156 0.00000 0.00000 24 12PY 0.00000 -0.01156 0.00000 -0.00000 -0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 13D 0 -0.00005 -0.00000 0.00000 0.00003 -0.00020 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 -0.00024 0.00000 -0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00024 0.00000 0.00000 31 14D 0 -0.00029 0.00000 0.00000 -0.00178 -0.00245 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 -0.00025 0.00000 -0.00000 -0.00000 35 14D-2 0.00000 0.00000 0.00025 0.00000 0.00000 36 2 O 1S 0.00000 0.45013 0.00000 0.31829 -0.00011 37 2S -0.00001 0.38360 0.00000 0.27124 -0.00016 38 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 39 2PY -0.00004 -0.00120 0.00000 -0.00087 -0.00015 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00015 0.01115 0.00000 0.00800 0.00120 42 3PX 0.00000 0.00000 -0.00000 0.00000 0.00000 43 3PY 0.00008 0.00021 0.00000 0.00017 0.00040 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4S -0.00063 -0.00980 0.00000 -0.00776 -0.00471 46 4PX 0.00000 0.00000 0.00057 0.00000 0.00000 47 4PY 0.00045 0.00212 0.00000 0.00255 0.00382 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5S 0.00026 0.01877 0.00000 0.00142 0.00640 50 5PX 0.00000 0.00000 -0.00172 0.00000 0.00000 51 5PY -0.00020 -0.00552 0.00000 0.00015 -0.00394 52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D 0 -0.00002 -0.00012 0.00000 -0.00012 -0.00011 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 -0.00002 -0.00024 0.00000 -0.00019 -0.00007 57 6D-2 0.00000 0.00000 0.00007 0.00000 0.00000 58 7D 0 0.00013 0.00031 0.00000 0.00041 0.00092 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 0.00018 0.00061 0.00000 0.00053 0.00106 62 7D-2 0.00000 0.00000 -0.00033 0.00000 0.00000 63 3 O 1S 0.00000 -0.22506 0.38982 0.31829 -0.00011 64 2S -0.00001 -0.19180 0.33221 0.27124 -0.00016 65 2PX 0.00003 -0.00053 0.00090 0.00075 0.00013 66 2PY 0.00002 -0.00029 0.00053 0.00043 0.00008 67 2PZ 0.00000 0.00000 0.00000 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-0.02397 100 4PX -0.00000 0.00000 -0.00044 -0.00000 0.00000 101 4PY -0.00000 0.00000 -0.00000 -0.00012 0.00000 102 4PZ -0.00011 -0.00000 -0.00000 0.00000 0.00000 103 5S 0.00000 0.00000 -0.00010 0.00000 0.00281 104 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 105 5PY -0.00000 0.00000 -0.00000 0.00003 0.00000 106 5PZ -0.00011 -0.00000 0.00000 0.00000 0.00000 107 6D 0 0.00000 -0.00000 0.00000 -0.00000 0.00000 108 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 109 6D-1 0.00000 -0.00000 0.00000 -0.00000 0.00000 110 6D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 111 6D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 112 7D 0 0.00000 0.00000 0.00000 -0.00000 -0.00000 113 7D+1 0.00000 0.00000 -0.00000 0.00000 -0.00000 114 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 115 7D+2 -0.00000 -0.00000 -0.00002 0.00000 0.00000 116 7D-2 -0.00000 0.00000 -0.00000 -0.00001 0.00000 91 92 93 94 95 91 2S 0.52581 92 2PX 0.00000 0.12989 93 2PY 0.00000 0.00000 0.15397 94 2PZ 0.00000 0.00000 0.00000 0.13957 95 3S -0.09359 0.00000 0.00000 0.00000 0.71831 96 3PX 0.00000 0.11756 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.13868 -0.00000 0.00000 98 3PZ 0.00000 0.00000 -0.00000 0.12571 0.00000 99 4S -0.03982 0.00000 0.00000 0.00000 0.49144 100 4PX 0.00000 0.02665 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.03668 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.03524 0.00000 103 5S 0.00375 0.00000 0.00000 0.00000 -0.04018 104 5PX 0.00000 0.00060 0.00000 0.00000 0.00000 105 5PY 0.00000 0.00000 0.00090 0.00000 0.00000 106 5PZ 0.00000 0.00000 0.00000 0.00116 0.00000 107 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 110 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 111 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 112 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 114 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 115 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 116 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 96 97 98 99 100 96 3PX 0.28473 97 3PY 0.00000 0.33370 98 3PZ 0.00000 -0.00000 0.30232 99 4S 0.00000 0.00000 0.00000 0.61863 100 4PX 0.12513 0.00000 0.00000 0.00000 0.14516 101 4PY 0.00000 0.17115 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.16437 0.00000 0.00000 103 5S 0.00000 0.00000 0.00000 -0.06135 0.00000 104 5PX 0.00334 0.00000 0.00000 0.00000 0.00771 105 5PY 0.00000 0.00534 0.00000 0.00000 0.00000 106 5PZ 0.00000 0.00000 0.00704 0.00000 0.00000 107 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 110 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 114 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 115 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 116 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 101 102 103 104 105 101 4PY 0.22969 102 4PZ 0.00000 0.22899 103 5S 0.00000 0.00000 0.04888 104 5PX 0.00000 0.00000 0.00000 0.00612 105 5PY 0.01339 0.00000 0.00000 -0.00000 0.00364 106 5PZ 0.00000 0.01868 0.00000 0.00000 -0.00000 107 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 110 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 111 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 116 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5PZ 0.00492 107 6D 0 0.00000 0.00007 108 6D+1 0.00000 0.00000 0.00007 109 6D-1 0.00000 0.00000 -0.00000 0.00002 110 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00013 111 6D-2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 112 7D 0 0.00000 0.00010 -0.00000 -0.00000 -0.00000 113 7D+1 0.00000 -0.00000 0.00019 -0.00000 0.00000 114 7D-1 0.00000 -0.00000 -0.00000 0.00006 -0.00000 115 7D+2 0.00000 -0.00000 0.00000 -0.00000 0.00025 116 7D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 111 112 113 114 115 111 6D-2 0.00019 112 7D 0 -0.00000 0.00084 113 7D+1 0.00000 -0.00000 0.00279 114 7D-1 0.00000 -0.00000 -0.00000 0.00093 115 7D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00317 116 7D-2 0.00030 -0.00000 0.00000 0.00000 0.00000 116 116 7D-2 0.00277 Gross orbital populations: 1 1 1 S 1S 0.77430 2 2S 1.19251 3 3S 0.92688 4 4S 1.05961 5 5S 1.03955 6 6S 0.05720 7 7S 0.02451 8 7PX 0.01601 9 7PY 0.01601 10 7PZ 0.00149 11 8PX 0.62078 12 8PY 0.62078 13 8PZ 0.61804 14 9PX 1.33858 15 9PY 1.33858 16 9PZ 1.34008 17 10PX 0.36613 18 10PY 0.36613 19 10PZ 0.31879 20 11PX 0.38252 21 11PY 0.38252 22 11PZ 0.65122 23 12PX 0.14939 24 12PY 0.14939 25 12PZ 0.12644 26 13D 0 0.00676 27 13D+1 0.02894 28 13D-1 0.02894 29 13D+2 0.06304 30 13D-2 0.06304 31 14D 0 0.00793 32 14D+1 0.15112 33 14D-1 0.15112 34 14D+2 0.24681 35 14D-2 0.24681 36 2 O 1S 1.08409 37 2S 0.90905 38 2PX 0.36591 39 2PY 0.27172 40 2PZ 0.31029 41 3S 1.04123 42 3PX 0.75198 43 3PY 0.60753 44 3PZ 0.65008 45 4S 0.93723 46 4PX 0.57569 47 4PY 0.33907 48 4PZ 0.53355 49 5S -0.11219 50 5PX 0.02296 51 5PY 0.02683 52 5PZ 0.01849 53 6D 0 0.00038 54 6D+1 0.00001 55 6D-1 0.00062 56 6D+2 0.00125 57 6D-2 0.00061 58 7D 0 0.00332 59 7D+1 -0.00001 60 7D-1 0.01491 61 7D+2 0.01173 62 7D-2 0.00967 63 3 O 1S 1.08409 64 2S 0.90905 65 2PX 0.29527 66 2PY 0.34237 67 2PZ 0.31029 68 3S 1.04123 69 3PX 0.64365 70 3PY 0.71587 71 3PZ 0.65008 72 4S 0.93723 73 4PX 0.39823 74 4PY 0.51654 75 4PZ 0.53355 76 5S -0.11219 77 5PX 0.02586 78 5PY 0.02393 79 5PZ 0.01849 80 6D 0 0.00038 81 6D+1 0.00047 82 6D-1 0.00016 83 6D+2 0.00077 84 6D-2 0.00109 85 7D 0 0.00332 86 7D+1 0.01118 87 7D-1 0.00372 88 7D+2 0.01018 89 7D-2 0.01121 90 4 O 1S 1.08409 91 2S 0.90905 92 2PX 0.29527 93 2PY 0.34237 94 2PZ 0.31029 95 3S 1.04123 96 3PX 0.64365 97 3PY 0.71587 98 3PZ 0.65008 99 4S 0.93723 100 4PX 0.39823 101 4PY 0.51654 102 4PZ 0.53355 103 5S -0.11219 104 5PX 0.02586 105 5PY 0.02393 106 5PZ 0.01849 107 6D 0 0.00038 108 6D+1 0.00047 109 6D-1 0.00016 110 6D+2 0.00077 111 6D-2 0.00109 112 7D 0 0.00332 113 7D+1 0.01118 114 7D-1 0.00372 115 7D+2 0.01018 116 7D-2 0.01121 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.464424 0.469179 0.469179 0.469179 2 O 0.469179 7.936467 -0.014816 -0.014816 3 O 0.469179 -0.014816 7.936467 -0.014816 4 O 0.469179 -0.014816 -0.014816 7.936467 Mulliken charges: 1 1 S 1.128040 2 O -0.376013 3 O -0.376013 4 O -0.376013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.128040 2 O -0.376013 3 O -0.376013 4 O -0.376013 Electronic spatial extent (au): = 242.1820 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4365 YY= -31.4365 ZZ= -25.3769 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0199 YY= -2.0199 ZZ= 4.0397 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.3010 ZZZ= -0.0000 XYY= -0.0000 XXY= 2.3010 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8239 YYYY= -130.8239 ZZZZ= -21.3531 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -43.6080 XXZZ= -24.7791 YYZZ= -24.7791 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.824405534857D+02 E-N=-1.843209316774D+03 KE= 6.226924731910D+02 Symmetry A1 KE= 4.592011737836D+02 Symmetry A2 KE= 4.607057922107D+00 Symmetry B1 KE= 1.149333176835D+02 Symmetry B2 KE= 4.395092380178D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -89.126637 121.058907 2 (E')--O -19.216692 29.130464 3 (E')--O -19.216692 29.130464 4 (A1')--O -19.216679 29.130652 5 (A1')--O -8.188792 18.443862 6 (A2")--O -6.153509 17.610089 7 (E')--O -6.149618 17.604936 8 (E')--O -6.149618 17.604936 9 (A1')--O -1.228990 2.852298 10 (E')--O -1.100149 3.068835 11 (E')--O -1.100149 3.068835 12 (A1')--O -0.648620 3.298677 13 (A2")--O -0.567412 2.061844 14 (E')--O -0.547327 2.698330 15 (E')--O -0.547327 2.698330 16 (E')--O -0.439423 2.313626 17 (E')--O -0.439423 2.313626 18 (E")--O -0.413205 2.303529 19 (E")--O -0.413205 2.303529 20 (A2')--O -0.360034 2.650468 21 (A1')--V -0.115896 2.273880 22 (A2")--V -0.110119 3.017963 23 (A2")--V 0.037211 0.227800 24 (A1')--V 0.041026 1.076313 25 (E')--V 0.046114 0.335908 26 (E')--V 0.046114 0.335908 27 (E')--V 0.126448 1.174444 28 (E')--V 0.126448 1.174444 29 (A1')--V 0.153639 0.609802 30 (E")--V 0.170208 0.584612 31 (E")--V 0.170208 0.584612 32 (E')--V 0.177804 1.855273 33 (E')--V 0.177804 1.855273 34 (A1')--V 0.230141 0.809109 35 (A2')--V 0.241366 0.504143 36 (A2")--V 0.247992 0.639889 37 (E')--V 0.257320 0.558460 38 (E')--V 0.257320 0.558460 39 (A2")--V 0.279413 0.895697 40 (E')--V 0.318582 1.622238 41 (E')--V 0.318582 1.622238 42 (E")--V 0.379240 1.921335 43 (E")--V 0.379240 1.921335 44 (E')--V 0.419841 0.838576 45 (E')--V 0.419841 0.838576 46 (A1')--V 0.530908 3.375300 47 (E')--V 0.757225 2.632945 48 (E')--V 0.757225 2.632945 49 (A1')--V 0.762791 1.983343 50 (A1')--V 0.916113 2.098566 51 (E")--V 0.985856 2.633554 52 (E")--V 0.985856 2.633554 53 (E')--V 1.023907 2.770102 54 (E')--V 1.023907 2.770102 55 (A2')--V 1.077894 2.745490 56 (A2")--V 1.079740 2.668256 57 (E')--V 1.083497 3.296737 58 (E')--V 1.083497 3.296737 59 (E")--V 1.355608 2.350707 60 (E")--V 1.355608 2.350707 61 (E')--V 1.376372 2.753602 62 (E')--V 1.376372 2.753602 63 (A1")--V 1.408226 2.295667 64 (A1')--V 1.429271 3.983135 65 (E')--V 1.450524 4.414620 66 (E')--V 1.450524 4.414620 67 (A2')--V 1.471258 2.676554 68 (A1')--V 1.488123 2.976032 69 (A2")--V 1.506061 5.692295 70 (A2")--V 1.697720 2.912845 71 (E')--V 1.808999 5.042357 72 (E')--V 1.808999 5.042357 73 (E")--V 1.837631 3.224077 74 (E")--V 1.837631 3.224077 75 (E')--V 1.903464 3.744517 76 (E')--V 1.903464 3.744517 77 (E")--V 2.089283 4.507537 78 (E")--V 2.089283 4.507537 79 (A1')--V 2.156388 4.665803 80 (E')--V 2.365475 3.659471 81 (E')--V 2.365475 3.659471 82 (A1')--V 2.478800 5.097235 83 (E')--V 2.807420 5.323126 84 (E')--V 2.807420 5.323126 85 (E")--V 4.866443 11.753803 86 (E")--V 4.866443 11.753803 87 (E')--V 4.897566 11.801275 88 (E')--V 4.897566 11.801275 89 (A1')--V 4.915033 12.363498 90 (A2")--V 4.923494 11.787248 91 (A2')--V 4.951061 11.754465 92 (E')--V 5.237622 12.329853 93 (E')--V 5.237622 12.329853 94 (E")--V 6.629933 10.144208 95 (E")--V 6.629933 10.144208 96 (A1")--V 6.630000 10.130690 97 (E')--V 6.686042 10.196928 98 (E')--V 6.686042 10.196928 99 (A1')--V 6.692943 10.267001 100 (A2')--V 6.715532 10.274038 101 (A2")--V 6.794683 10.333341 102 (E")--V 6.859282 10.367214 103 (E")--V 6.859282 10.367214 104 (E')--V 7.091741 10.577804 105 (E')--V 7.091741 10.577804 106 (A1')--V 7.102998 11.338236 107 (E')--V 7.225288 10.762029 108 (E')--V 7.225288 10.762029 109 (A1')--V 8.251459 29.943807 110 (A2")--V 17.057188 55.582815 111 (E')--V 17.440203 55.832402 112 (E')--V 17.440203 55.832402 113 (E')--V 49.797095 123.719659 114 (E')--V 49.797095 123.719659 115 (A1')--V 49.807162 123.730123 116 (A1')--V 189.390610 487.741980 Total kinetic energy from orbitals= 6.226924731910D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: O3S sulfur trioxide Storage needed: 41042 in NPA, 54223 in NBO (********** available) GSVD: LWork= 6022 too small for GESVD, short by 8315 words or 8315 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -87.92954 2 S 1 S Cor( 2S) 1.99945 -9.18163 3 S 1 S Val( 3S) 0.95703 -0.56482 4 S 1 S Ryd( 6S) 0.00060 9.80438 5 S 1 S Ryd( 4S) 0.00003 2.42211 6 S 1 S Ryd( 5S) 0.00000 4.53369 7 S 1 S Ryd( 7S) 0.00000 180.11536 8 S 1 px Cor( 2p) 1.99983 -6.13379 9 S 1 px Val( 3p) 0.73024 -0.16995 10 S 1 px Ryd( 5p) 0.01564 1.05072 11 S 1 px Ryd( 6p) 0.00031 2.01132 12 S 1 px Ryd( 4p) 0.00004 0.24277 13 S 1 px Ryd( 7p) 0.00000 16.27042 14 S 1 py Cor( 2p) 1.99983 -6.13379 15 S 1 py Val( 3p) 0.73024 -0.16995 16 S 1 py Ryd( 5p) 0.01564 1.05072 17 S 1 py Ryd( 6p) 0.00031 2.01132 18 S 1 py Ryd( 4p) 0.00004 0.24277 19 S 1 py Ryd( 7p) 0.00000 16.27042 20 S 1 pz Cor( 2p) 1.99973 -6.14525 21 S 1 pz Val( 3p) 0.97417 -0.32864 22 S 1 pz Ryd( 5p) 0.00224 0.80959 23 S 1 pz Ryd( 6p) 0.00029 1.85434 24 S 1 pz Ryd( 4p) 0.00001 0.22147 25 S 1 pz Ryd( 7p) 0.00000 16.04294 26 S 1 dxy Ryd( 3d) 0.04632 1.10923 27 S 1 dxy Ryd( 4d) 0.00036 2.62688 28 S 1 dxz Ryd( 3d) 0.03958 0.63276 29 S 1 dxz Ryd( 4d) 0.00009 2.04730 30 S 1 dyz Ryd( 3d) 0.03958 0.63276 31 S 1 dyz Ryd( 4d) 0.00009 2.04730 32 S 1 dx2y2 Ryd( 3d) 0.04632 1.10923 33 S 1 dx2y2 Ryd( 4d) 0.00036 2.62688 34 S 1 dz2 Ryd( 3d) 0.00360 0.69054 35 S 1 dz2 Ryd( 4d) 0.00100 2.13628 36 O 2 S Cor( 1S) 1.99978 -18.98864 37 O 2 S Val( 2S) 1.83477 -1.07925 38 O 2 S Ryd( 3S) 0.00055 0.97842 39 O 2 S Ryd( 4S) 0.00013 2.21675 40 O 2 S Ryd( 5S) 0.00000 49.50588 41 O 2 px Val( 2p) 1.83274 -0.37253 42 O 2 px Ryd( 3p) 0.00080 0.37324 43 O 2 px Ryd( 4p) 0.00008 1.64501 44 O 2 px Ryd( 5p) 0.00001 4.24682 45 O 2 py Val( 2p) 1.45498 -0.42106 46 O 2 py Ryd( 3p) 0.00038 0.44089 47 O 2 py Ryd( 4p) 0.00017 1.85413 48 O 2 py Ryd( 5p) 0.00005 4.27910 49 O 2 pz Val( 2p) 1.63722 -0.37283 50 O 2 pz Ryd( 3p) 0.00056 0.32231 51 O 2 pz Ryd( 4p) 0.00008 1.60515 52 O 2 pz Ryd( 5p) 0.00001 4.19403 53 O 2 dxy Ryd( 3d) 0.00963 1.66586 54 O 2 dxy Ryd( 4d) 0.00000 6.82670 55 O 2 dxz Ryd( 3d) 0.00027 1.41172 56 O 2 dxz Ryd( 4d) 0.00001 6.64475 57 O 2 dyz Ryd( 3d) 0.00990 1.60404 58 O 2 dyz Ryd( 4d) 0.00003 6.76972 59 O 2 dx2y2 Ryd( 3d) 0.01309 1.66265 60 O 2 dx2y2 Ryd( 4d) 0.00001 6.81982 61 O 2 dz2 Ryd( 3d) 0.00374 1.49765 62 O 2 dz2 Ryd( 4d) 0.00001 6.70457 63 O 3 S Cor( 1S) 1.99978 -18.98864 64 O 3 S Val( 2S) 1.83477 -1.07925 65 O 3 S Ryd( 3S) 0.00055 0.97842 66 O 3 S Ryd( 4S) 0.00013 2.21675 67 O 3 S Ryd( 5S) 0.00000 49.50588 68 O 3 px Val( 2p) 1.54942 -0.40893 69 O 3 px Ryd( 3p) 0.00048 0.42398 70 O 3 px Ryd( 4p) 0.00015 1.80185 71 O 3 px Ryd( 5p) 0.00004 4.27103 72 O 3 py Val( 2p) 1.73830 -0.38466 73 O 3 py Ryd( 3p) 0.00069 0.39015 74 O 3 py Ryd( 4p) 0.00010 1.69729 75 O 3 py Ryd( 5p) 0.00002 4.25489 76 O 3 pz Val( 2p) 1.63722 -0.37283 77 O 3 pz Ryd( 3p) 0.00056 0.32231 78 O 3 pz Ryd( 4p) 0.00008 1.60515 79 O 3 pz Ryd( 5p) 0.00001 4.19403 80 O 3 dxy Ryd( 3d) 0.01222 1.66346 81 O 3 dxy Ryd( 4d) 0.00001 6.82154 82 O 3 dxz Ryd( 3d) 0.00749 1.55596 83 O 3 dxz Ryd( 4d) 0.00002 6.73847 84 O 3 dyz Ryd( 3d) 0.00268 1.45980 85 O 3 dyz Ryd( 4d) 0.00001 6.67599 86 O 3 dx2y2 Ryd( 3d) 0.01049 1.66506 87 O 3 dx2y2 Ryd( 4d) 0.00001 6.82498 88 O 3 dz2 Ryd( 3d) 0.00374 1.49765 89 O 3 dz2 Ryd( 4d) 0.00001 6.70457 90 O 4 S Cor( 1S) 1.99978 -18.98864 91 O 4 S Val( 2S) 1.83477 -1.07925 92 O 4 S Ryd( 3S) 0.00055 0.97842 93 O 4 S Ryd( 4S) 0.00013 2.21675 94 O 4 S Ryd( 5S) 0.00000 49.50588 95 O 4 px Val( 2p) 1.54942 -0.40893 96 O 4 px Ryd( 3p) 0.00048 0.42398 97 O 4 px Ryd( 4p) 0.00015 1.80185 98 O 4 px Ryd( 5p) 0.00004 4.27103 99 O 4 py Val( 2p) 1.73830 -0.38466 100 O 4 py Ryd( 3p) 0.00069 0.39015 101 O 4 py Ryd( 4p) 0.00010 1.69729 102 O 4 py Ryd( 5p) 0.00002 4.25489 103 O 4 pz Val( 2p) 1.63722 -0.37283 104 O 4 pz Ryd( 3p) 0.00056 0.32231 105 O 4 pz Ryd( 4p) 0.00008 1.60515 106 O 4 pz Ryd( 5p) 0.00001 4.19403 107 O 4 dxy Ryd( 3d) 0.01222 1.66346 108 O 4 dxy Ryd( 4d) 0.00001 6.82154 109 O 4 dxz Ryd( 3d) 0.00749 1.55596 110 O 4 dxz Ryd( 4d) 0.00002 6.73847 111 O 4 dyz Ryd( 3d) 0.00268 1.45980 112 O 4 dyz Ryd( 4d) 0.00001 6.67599 113 O 4 dx2y2 Ryd( 3d) 0.01049 1.66506 114 O 4 dx2y2 Ryd( 4d) 0.00001 6.82498 115 O 4 dz2 Ryd( 3d) 0.00374 1.49765 116 O 4 dz2 Ryd( 4d) 0.00001 6.70457 WARNING: Population inversion found on atom S 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 2.39703 9.99885 3.39169 0.21243 13.60297 O 2 -0.79901 1.99978 6.75972 0.03951 8.79901 O 3 -0.79901 1.99978 6.75972 0.03951 8.79901 O 4 -0.79901 1.99978 6.75972 0.03951 8.79901 ======================================================================= * Total * 0.00000 15.99820 23.67085 0.33095 40.00000 Natural Population -------------------------------------------------------- Core 15.99820 ( 99.9887% of 16) Valence 23.67085 ( 98.6286% of 24) Natural Minimal Basis 39.66905 ( 99.1726% of 40) Natural Rydberg Basis 0.33095 ( 0.8274% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 0.96)3p( 2.43)3d( 0.18)5p( 0.03) O 2 [core]2S( 1.83)2p( 4.92)3d( 0.04) O 3 [core]2S( 1.83)2p( 4.92)3d( 0.04) O 4 [core]2S( 1.83)2p( 4.92)3d( 0.04) 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 38.54623 1.45377 8 8 0 4 5 3 0.42 2(2) 1.90 38.54623 1.45377 8 8 0 4 5 3 0.42 3(1) 1.80 38.69612 1.30388 8 6 0 6 1 4 0.42 4(2) 1.80 38.69612 1.30388 8 6 0 6 1 4 0.42 5(1) 1.70 38.69612 1.30388 8 6 0 6 1 4 0.42 6(2) 1.70 38.69612 1.30388 8 6 0 6 1 4 0.42 7(1) 1.60 38.34480 1.65520 8 3 0 9 0 4 0.42 8(2) 1.60 38.34480 1.65520 8 3 0 9 0 4 0.42 9(1) 1.50 38.34480 1.65520 8 3 0 9 0 4 0.42 10(2) 1.50 38.34480 1.65520 8 3 0 9 0 4 0.42 11(1) 1.80 38.69612 1.30388 8 6 0 6 1 4 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 5 has been relabelled BD* NBO 21 has been relabelled RY -------------------------------------------------------- Core 15.99819 ( 99.989% of 16) Valence Lewis 20.81566 ( 86.732% of 24) ================== ============================ Total Lewis 36.81386 ( 92.035% of 40) ----------------------------------------------------- Valence non-Lewis 2.98454 ( 7.461% of 40) Rydberg non-Lewis 0.20160 ( 0.504% of 40) ================== ============================ Total non-Lewis 3.18614 ( 7.965% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98487) BD ( 1) S 1 - O 2 ( 35.50%) 0.5958* S 1 s( 33.27%)p 1.96( 65.15%)d 0.05( 1.58%) 0.0000 0.0001 -0.5768 -0.0018 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.8034 -0.0771 0.0104 -0.0003 -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 0.1214 -0.0199 0.0170 -0.0184 ( 64.50%) 0.8031* O 2 s( 21.39%)p 3.62( 77.51%)d 0.05( 1.09%) -0.0000 -0.4622 0.0165 0.0032 0.0001 0.0000 0.0000 0.0000 0.0000 0.8803 -0.0137 -0.0044 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0922 0.0012 0.0491 0.0011 2. (1.98487) BD ( 1) S 1 - O 3 ( 35.50%) 0.5958* S 1 s( 33.27%)p 1.96( 65.15%)d 0.05( 1.58%) -0.0000 -0.0001 0.5768 0.0018 0.0001 -0.0000 -0.0000 -0.0000 -0.6958 -0.0667 0.0090 -0.0002 -0.0000 -0.0000 -0.4017 -0.0385 0.0052 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1051 -0.0172 0.0000 0.0000 0.0000 0.0000 0.0607 -0.0099 -0.0170 0.0184 ( 64.50%) 0.8031* O 3 s( 21.39%)p 3.62( 77.51%)d 0.05( 1.09%) 0.0000 0.4622 -0.0165 -0.0032 -0.0001 0.7624 -0.0119 -0.0038 -0.0015 0.4402 -0.0068 -0.0022 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0798 0.0010 0.0000 0.0000 0.0000 0.0000 0.0461 0.0006 -0.0491 -0.0011 3. (1.99907) BD ( 2) S 1 - O 3 ( 24.92%) 0.4992* S 1 s( 0.00%)p 1.00( 95.93%)d 0.04( 4.07%) 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 0.0000 0.0000 0.9782 -0.0469 0.0167 -0.0028 -0.0001 0.0000 0.0000 -0.1745 -0.0085 -0.1007 -0.0049 0.0000 0.0000 0.0000 0.0000 ( 75.08%) 0.8665* O 3 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 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 0.9971 0.0039 0.0016 -0.0006 0.0000 0.0000 0.0656 0.0013 0.0379 0.0008 0.0000 0.0000 0.0000 0.0000 4. (1.98487) BD ( 1) S 1 - O 4 ( 35.50%) 0.5958* S 1 s( 33.27%)p 1.96( 65.15%)d 0.05( 1.58%) -0.0000 -0.0001 0.5768 0.0018 0.0001 -0.0000 -0.0000 0.0000 0.6958 0.0667 -0.0090 0.0002 0.0000 -0.0000 -0.4017 -0.0385 0.0052 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1051 0.0172 0.0000 0.0000 0.0000 0.0000 0.0607 -0.0099 -0.0170 0.0184 ( 64.50%) 0.8031* O 4 s( 21.39%)p 3.62( 77.51%)d 0.05( 1.09%) 0.0000 0.4622 -0.0165 -0.0032 -0.0001 -0.7624 0.0119 0.0038 0.0015 0.4402 -0.0068 -0.0022 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0798 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0461 0.0006 -0.0491 -0.0011 5. (1.96005) BD*( 1) O 2 - O 4 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 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 0.9966 0.0172 -0.0040 0.0013 0.0000 0.0000 -0.0083 0.0013 -0.0800 0.0017 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* O 4 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) -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 0.9966 0.0172 -0.0040 0.0013 -0.0000 -0.0000 -0.0734 0.0021 0.0328 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 6. (1.33383) BD ( 1) O 2 - O 4 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 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 0.9966 0.0172 -0.0040 0.0013 0.0000 0.0000 -0.0083 0.0013 -0.0800 0.0017 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 4 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) -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 0.9966 0.0172 -0.0040 0.0013 -0.0000 -0.0000 -0.0734 0.0021 0.0328 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 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 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. (1.99945) CR ( 2) S 1 s(100.00%) -0.0000 1.0000 0.0001 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 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 9. (1.99983) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) -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 -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 -0.0000 -0.0000 10. (1.99983) 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 -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 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 11. (1.99973) 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99978) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 13. (1.99978) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -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 14. (1.99978) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -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 15. (1.97462) LP ( 1) O 2 s( 78.51%)p 0.27( 21.46%)d 0.00( 0.03%) -0.0003 0.8861 0.0062 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.4632 0.0016 0.0065 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 -0.0004 0.0089 0.0002 16. (1.84217) LP ( 2) O 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0009 0.0005 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0715 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.97462) LP ( 1) O 3 s( 78.51%)p 0.27( 21.46%)d 0.00( 0.03%) -0.0003 0.8861 0.0062 0.0005 0.0000 -0.4011 -0.0014 -0.0056 -0.0026 -0.2316 -0.0008 -0.0032 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0002 0.0089 0.0002 18. (1.84217) LP ( 2) O 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4987 0.0004 -0.0002 0.0000 0.8638 -0.0008 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0358 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0620 0.0001 0.0000 0.0000 19. (1.97462) LP ( 1) O 4 s( 78.51%)p 0.27( 21.46%)d 0.00( 0.03%) -0.0003 0.8861 0.0062 0.0005 0.0000 0.4011 0.0014 0.0056 0.0026 -0.2316 -0.0008 -0.0032 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0002 0.0089 0.0002 20. (1.84217) LP ( 2) O 4 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.4987 -0.0004 0.0002 -0.0000 0.8638 -0.0008 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0358 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0620 0.0001 0.0000 0.0000 21. (0.07779) RY ( 1) S 1 s( 0.00%)p 1.00( 4.07%)d23.58( 95.93%) 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 0.0000 -0.0000 0.2014 -0.0096 0.0034 -0.0006 -0.0000 0.0000 0.0000 0.8472 0.0412 0.4891 0.0238 0.0000 0.0000 0.0000 0.0000 22. (0.06748) RY*( 2) S 1 s( 0.00%)p 1.00( 20.39%)d 3.90( 79.61%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1754 -0.4158 0.0125 0.0108 0.0005 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8919 -0.0225 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 23. (0.06748) RY*( 3) S 1 s( 0.00%)p 1.00( 20.39%)d 3.90( 79.61%) 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 0.1754 -0.4158 0.0125 0.0108 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8919 -0.0225 0.0000 -0.0000 24. (0.03967) RY*( 4) S 1 s( 0.00%)p 0.00( 0.00%)d 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 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 -0.4994 -0.0243 0.8650 0.0420 0.0000 0.0000 0.0000 0.0000 25. (0.00659) RY*( 5) S 1 s( 0.00%)p 1.00( 82.45%)d 0.21( 17.55%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0210 0.8905 0.1747 0.0222 0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4174 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (0.00659) RY*( 6) S 1 s( 0.00%)p 1.00( 82.45%)d 0.21( 17.55%) -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 -0.0210 0.8905 0.1747 0.0222 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4174 0.0356 -0.0000 0.0000 27. (0.00378) RY*( 7) S 1 s( 16.19%)p 0.00( 0.00%)d 5.18( 83.81%) -0.0000 -0.0000 -0.0291 0.4013 0.0014 -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 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.9150 0.0282 28. (0.00004) RY*( 8) S 1 s( 4.42%)p 0.00( 0.00%)d21.61( 95.58%) 29. (0.00003) RY*( 9) S 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 30. (0.00003) RY*(10) S 1 s( 99.73%)p 0.00( 0.00%)d 0.00( 0.27%) 31. (0.00003) RY*(11) S 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 32. (0.00000) RY*(12) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(13) S 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(14) S 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(15) S 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(16) S 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(17) S 1 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 38. (0.00000) RY*(18) S 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 39. (0.00000) RY*(19) S 1 s(100.00%) 40. (0.00000) RY*(20) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(21) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY*(22) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(23) S 1 s(100.00%) 44. (0.00000) RY*(24) S 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 45. (0.00000) RY*(25) S 1 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 46. (0.00000) RY*(26) S 1 s( 79.84%)p 0.00( 0.00%)d 0.25( 20.16%) 47. (0.00085) RY*( 1) O 2 s( 0.00%)p 1.00( 97.37%)d 0.03( 2.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.9599 0.1958 -0.1174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1452 0.0725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00078) RY*( 2) O 2 s( 0.00%)p 1.00( 78.86%)d 0.27( 21.14%) 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 -0.0392 0.8107 -0.3403 0.1182 0.0000 0.0000 -0.3220 0.0518 -0.2565 0.1981 0.0000 0.0000 0.0000 0.0000 49. (0.00071) RY*( 3) O 2 s( 14.52%)p 0.34( 4.95%)d 5.55( 80.54%) -0.0000 -0.0304 -0.2628 0.2741 0.0042 -0.0000 -0.0000 -0.0000 -0.0000 0.0924 -0.1088 0.0725 0.1544 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8045 0.0897 -0.3834 0.0563 50. (0.00035) RY*( 4) O 2 s( 0.00%)p 1.00( 9.40%)d 9.64( 90.60%) 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 -0.0046 0.2799 -0.1181 0.0410 0.0000 0.0000 0.9333 -0.1501 -0.0883 0.0682 0.0000 0.0000 0.0000 0.0000 51. (0.00025) RY*( 5) O 2 s( 0.00%)p 1.00( 25.88%)d 2.86( 74.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0622 0.2290 -0.4448 0.0686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8608 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.00023) RY*( 6) O 2 s( 19.23%)p 3.74( 71.93%)d 0.46( 8.84%) 0.0000 0.0137 -0.0178 0.4380 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0384 -0.7967 0.2782 0.0757 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2223 0.0756 0.1799 0.0297 53. (0.00013) RY*( 7) O 2 s( 15.79%)p 1.10( 17.44%)d 4.23( 66.77%) -0.0000 -0.0024 0.1864 0.3504 -0.0200 0.0000 0.0000 0.0000 0.0000 -0.0065 0.3457 0.2335 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3245 0.0606 0.7373 -0.1230 54. (0.00005) RY*( 8) O 2 s( 28.43%)p 2.41( 68.42%)d 0.11( 3.15%) 55. (0.00000) RY*( 9) O 2 s( 13.06%)p 6.65( 86.85%)d 0.01( 0.09%) 56. (0.00000) RY*(10) O 2 s( 80.24%)p 0.06( 4.91%)d 0.19( 14.85%) 57. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 58. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 59. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 77.27%)d 0.29( 22.73%) 60. (0.00000) RY*(14) O 2 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 61. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 62. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 8.34%)d10.99( 91.66%) 64. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 4.05%)d23.69( 95.95%) 65. (0.00000) RY*(19) O 2 s( 28.30%)p 1.60( 45.24%)d 0.94( 26.46%) 66. (0.00000) RY*(20) O 2 s( 0.40%)p 1.55( 0.62%)d99.99( 98.99%) 67. (0.00000) RY*(21) O 2 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 68. (0.00000) RY*(22) O 2 s( 0.16%)p 4.22( 0.67%)d99.99( 99.18%) 69. (0.00085) RY*( 1) O 3 s( 0.00%)p 1.00( 97.37%)d 0.03( 2.63%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0048 -0.4800 -0.0979 0.0587 -0.0084 0.8313 0.1696 -0.1017 0.0000 0.0000 0.0000 0.0000 0.0726 -0.0363 0.0000 0.0000 0.0000 0.0000 -0.1258 0.0628 0.0000 -0.0000 70. (0.00071) RY*( 2) O 3 s( 14.52%)p 0.34( 4.95%)d 5.55( 80.54%) -0.0000 -0.0304 -0.2628 0.2741 0.0042 -0.0800 0.0942 -0.0628 -0.1337 -0.0462 0.0544 -0.0363 -0.0772 0.0000 0.0000 0.0000 0.0000 0.6967 -0.0777 0.0000 0.0000 0.0000 0.0000 0.4022 -0.0449 -0.3834 0.0563 71. (0.00064) RY*( 3) O 3 s( 0.00%)p 1.00( 88.19%)d 0.13( 11.81%) 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 -0.0231 0.8578 -0.3603 0.1252 0.0000 0.0000 0.2359 -0.1814 0.1362 -0.1048 0.0000 0.0000 0.0000 0.0000 72. (0.00028) RY*( 4) O 3 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.4937 0.0794 0.8550 -0.1375 0.0000 0.0000 0.0000 0.0000 73. (0.00025) RY*( 5) O 3 s( 0.00%)p 1.00( 25.88%)d 2.86( 74.12%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0311 -0.1145 0.2224 -0.0343 0.0538 0.1983 -0.3852 0.0594 0.0000 0.0000 0.0000 0.0000 -0.4304 -0.0062 0.0000 0.0000 0.0000 0.0000 0.7455 0.0107 0.0000 -0.0000 74. (0.00023) RY*( 6) O 3 s( 19.23%)p 3.74( 71.93%)d 0.46( 8.84%) 0.0000 0.0137 -0.0178 0.4380 0.0030 0.0332 0.6899 -0.2409 -0.0655 0.0192 0.3983 -0.1391 -0.0378 0.0000 0.0000 0.0000 0.0000 -0.1925 -0.0655 0.0000 0.0000 0.0000 0.0000 -0.1111 -0.0378 0.1799 0.0297 75. (0.00013) RY*( 7) O 3 s( 15.79%)p 1.10( 17.44%)d 4.23( 66.77%) -0.0000 -0.0024 0.1864 0.3504 -0.0200 0.0057 -0.2994 -0.2022 0.0147 0.0033 -0.1729 -0.1168 0.0085 0.0000 0.0000 0.0000 0.0000 0.2810 -0.0524 0.0000 0.0000 0.0000 0.0000 0.1622 -0.0303 0.7373 -0.1230 76. (0.00005) RY*( 8) O 3 s( 28.43%)p 2.41( 68.42%)d 0.11( 3.15%) 77. (0.00000) RY*( 9) O 3 s( 2.32%)p41.90( 97.05%)d 0.27( 0.63%) 78. (0.00000) RY*(10) O 3 s( 15.76%)p 3.74( 58.91%)d 1.61( 25.33%) 79. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 80. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 81. (0.00000) RY*(13) O 3 s( 83.47%)p 0.09( 7.76%)d 0.10( 8.76%) 82. (0.00000) RY*(14) O 3 s( 0.35%)p 1.77( 0.61%)d99.99( 99.04%) 83. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 8.27%)d11.09( 91.73%) 84. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 3.16%)d30.69( 96.84%) 85. (0.00000) RY*(17) O 3 s( 2.97%)p31.96( 94.81%)d 0.75( 2.22%) 86. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 87. (0.00000) RY*(19) O 3 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 88. (0.00000) RY*(20) O 3 s( 0.09%)p 6.10( 0.57%)d99.99( 99.34%) 89. (0.00000) RY*(21) O 3 s( 16.90%)p 3.26( 55.05%)d 1.66( 28.04%) 90. (0.00000) RY*(22) O 3 s( 0.30%)p 2.61( 0.77%)d99.99( 98.93%) 91. (0.00085) RY*( 1) O 4 s( 0.00%)p 1.00( 97.37%)d 0.03( 2.63%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0048 0.4800 0.0979 -0.0587 -0.0084 0.8313 0.1696 -0.1017 0.0000 0.0000 0.0000 0.0000 -0.0726 0.0363 0.0000 0.0000 0.0000 0.0000 -0.1258 0.0628 0.0000 -0.0000 92. (0.00078) RY*( 2) O 4 s( 0.00%)p 1.00( 78.86%)d 0.27( 21.14%) 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 -0.0392 0.8107 -0.3403 0.1182 0.0000 0.0000 -0.3831 0.1975 -0.1506 -0.0542 0.0000 0.0000 0.0000 0.0000 93. (0.00071) RY*( 3) O 4 s( 14.52%)p 0.34( 4.95%)d 5.55( 80.54%) -0.0000 -0.0304 -0.2628 0.2741 0.0042 0.0800 -0.0942 0.0628 0.1337 -0.0462 0.0544 -0.0363 -0.0772 -0.0000 -0.0000 -0.0000 -0.0000 -0.6967 0.0777 -0.0000 -0.0000 -0.0000 -0.0000 0.4022 -0.0449 -0.3834 0.0563 94. (0.00035) RY*( 4) O 4 s( 0.00%)p 1.00( 9.40%)d 9.64( 90.60%) 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 -0.0046 0.2799 -0.1181 0.0410 0.0000 0.0000 0.3901 -0.0160 0.8524 -0.1641 0.0000 0.0000 0.0000 0.0000 95. (0.00025) RY*( 5) O 4 s( 0.00%)p 1.00( 25.88%)d 2.86( 74.12%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0311 0.1145 -0.2224 0.0343 0.0538 0.1983 -0.3852 0.0594 0.0000 0.0000 0.0000 0.0000 0.4304 0.0062 0.0000 0.0000 0.0000 0.0000 0.7455 0.0107 -0.0000 -0.0000 96. (0.00023) RY*( 6) O 4 s( 19.23%)p 3.74( 71.93%)d 0.46( 8.84%) 0.0000 0.0137 -0.0178 0.4380 0.0030 -0.0332 -0.6899 0.2409 0.0655 0.0192 0.3983 -0.1391 -0.0378 0.0000 0.0000 0.0000 0.0000 0.1925 0.0655 0.0000 0.0000 0.0000 0.0000 -0.1111 -0.0378 0.1799 0.0297 97. (0.00013) RY*( 7) O 4 s( 15.79%)p 1.10( 17.44%)d 4.23( 66.77%) 0.0000 -0.0024 0.1864 0.3504 -0.0200 -0.0057 0.2994 0.2022 -0.0147 0.0033 -0.1729 -0.1168 0.0085 0.0000 0.0000 0.0000 0.0000 -0.2810 0.0524 0.0000 0.0000 0.0000 0.0000 0.1622 -0.0303 0.7373 -0.1230 98. (0.00005) RY*( 8) O 4 s( 28.43%)p 2.41( 68.42%)d 0.11( 3.15%) 99. (0.00000) RY*( 9) O 4 s( 2.36%)p41.13( 97.00%)d 0.27( 0.64%) 100. (0.00000) RY*(10) O 4 s( 83.43%)p 0.09( 7.73%)d 0.11( 8.84%) 101. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 102. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 103. (0.00000) RY*(13) O 4 s( 24.90%)p 1.77( 44.18%)d 1.24( 30.92%) 104. (0.00000) RY*(14) O 4 s( 0.27%)p 2.44( 0.65%)d99.99( 99.08%) 105. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 8.42%)d10.88( 91.58%) 106. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 2.99%)d32.45( 97.01%) 107. (0.00000) RY*(17) O 4 s( 8.97%)p10.08( 90.41%)d 0.07( 0.62%) 108. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 109. (0.00000) RY*(19) O 4 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 110. (0.00000) RY*(20) O 4 s( 0.09%)p 6.17( 0.57%)d99.99( 99.34%) 111. (0.00000) RY*(21) O 4 s( 1.89%)p39.31( 74.22%)d12.65( 23.89%) 112. (0.00000) RY*(22) O 4 s( 0.25%)p 3.15( 0.79%)d99.99( 98.96%) 113. (0.14594) BD*( 1) S 1 - O 2 ( 64.50%) 0.8031* S 1 s( 33.27%)p 1.96( 65.15%)d 0.05( 1.58%) 0.0000 0.0001 -0.5768 -0.0018 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.8034 -0.0771 0.0104 -0.0003 -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 0.1214 -0.0199 0.0170 -0.0184 ( 35.50%) -0.5958* O 2 s( 21.39%)p 3.62( 77.51%)d 0.05( 1.09%) -0.0000 -0.4622 0.0165 0.0032 0.0001 0.0000 0.0000 0.0000 0.0000 0.8803 -0.0137 -0.0044 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0922 0.0012 0.0491 0.0011 114. (0.14594) BD*( 1) S 1 - O 3 ( 64.50%) 0.8031* S 1 s( 33.27%)p 1.96( 65.15%)d 0.05( 1.58%) -0.0000 -0.0001 0.5768 0.0018 0.0001 -0.0000 -0.0000 -0.0000 -0.6958 -0.0667 0.0090 -0.0002 -0.0000 -0.0000 -0.4017 -0.0385 0.0052 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1051 -0.0172 0.0000 0.0000 0.0000 0.0000 0.0607 -0.0099 -0.0170 0.0184 ( 35.50%) -0.5958* O 3 s( 21.39%)p 3.62( 77.51%)d 0.05( 1.09%) 0.0000 0.4622 -0.0165 -0.0032 -0.0001 0.7624 -0.0119 -0.0038 -0.0015 0.4402 -0.0068 -0.0022 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0798 0.0010 0.0000 0.0000 0.0000 0.0000 0.0461 0.0006 -0.0491 -0.0011 115. (0.58667) BD*( 2) S 1 - O 3 ( 75.08%) 0.8665* S 1 s( 0.00%)p 1.00( 95.93%)d 0.04( 4.07%) 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 0.0000 0.0000 0.9782 -0.0469 0.0167 -0.0028 -0.0001 0.0000 0.0000 -0.1745 -0.0085 -0.1007 -0.0049 0.0000 0.0000 0.0000 0.0000 ( 24.92%) -0.4992* O 3 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 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 0.9971 0.0039 0.0016 -0.0006 0.0000 0.0000 0.0656 0.0013 0.0379 0.0008 0.0000 0.0000 0.0000 0.0000 116. (0.14594) BD*( 1) S 1 - O 4 ( 64.50%) 0.8031* S 1 s( 33.27%)p 1.96( 65.15%)d 0.05( 1.58%) -0.0000 -0.0001 0.5768 0.0018 0.0001 -0.0000 -0.0000 0.0000 0.6958 0.0667 -0.0090 0.0002 0.0000 -0.0000 -0.4017 -0.0385 0.0052 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1051 0.0172 0.0000 0.0000 0.0000 0.0000 0.0607 -0.0099 -0.0170 0.0184 ( 35.50%) -0.5958* O 4 s( 21.39%)p 3.62( 77.51%)d 0.05( 1.09%) 0.0000 0.4622 -0.0165 -0.0032 -0.0001 -0.7624 0.0119 0.0038 0.0015 0.4402 -0.0068 -0.0022 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0798 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0461 0.0006 -0.0491 -0.0011 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 2) S 1 - O 3 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD*( 1) O 2 - O 4 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) O 2 - O 4 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 16. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) O 3 -- -- 90.0 120.0 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 60.0 -- -- -- -- 115. BD*( 2) S 1 - O 3 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 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 / 23. RY*( 3) S 1 1.55 2.01 0.050 1. BD ( 1) S 1 - O 2 /114. BD*( 1) S 1 - O 3 2.63 1.32 0.055 1. BD ( 1) S 1 - O 2 /116. BD*( 1) S 1 - O 4 2.63 1.32 0.055 2. BD ( 1) S 1 - O 3 / 22. RY*( 2) S 1 1.16 2.01 0.044 2. BD ( 1) S 1 - O 3 /113. BD*( 1) S 1 - O 2 2.63 1.32 0.055 2. BD ( 1) S 1 - O 3 /116. BD*( 1) S 1 - O 4 2.63 1.32 0.055 3. BD ( 2) S 1 - O 3 / 6. BD ( 1) O 2 - O 4 13.03 0.13 0.064 3. BD ( 2) S 1 - O 3 / 21. RY ( 1) S 1 0.51 1.06 0.021 3. BD ( 2) S 1 - O 3 /115. BD*( 2) S 1 - O 3 5.46 0.31 0.044 4. BD ( 1) S 1 - O 4 / 22. RY*( 2) S 1 1.16 2.01 0.044 4. BD ( 1) S 1 - O 4 /113. BD*( 1) S 1 - O 2 2.63 1.32 0.055 4. BD ( 1) S 1 - O 4 /114. BD*( 1) S 1 - O 3 2.63 1.32 0.055 5. BD*( 1) O 2 - O 4 / 24. RY*( 4) S 1 25.68 1.00 0.143 5. BD*( 1) O 2 - O 4 / 48. RY*( 2) O 2 0.67 1.50 0.029 5. BD*( 1) O 2 - O 4 / 63. RY*( 17) O 2 0.95 1.84 0.038 5. BD*( 1) O 2 - O 4 / 92. RY*( 2) O 4 0.67 1.50 0.029 5. BD*( 1) O 2 - O 4 /105. RY*( 15) O 4 0.95 1.84 0.038 6. BD ( 1) O 2 - O 4 / 21. RY ( 1) S 1 13.12 0.93 0.117 6. BD ( 1) O 2 - O 4 / 63. RY*( 17) O 2 0.79 1.80 0.041 6. BD ( 1) O 2 - O 4 /105. RY*( 15) O 4 0.79 1.80 0.041 6. BD ( 1) O 2 - O 4 /115. BD*( 2) S 1 - O 3 177.46 0.18 0.161 8. CR ( 2) S 1 / 52. RY*( 6) O 2 0.66 10.09 0.073 8. CR ( 2) S 1 / 74. RY*( 6) O 3 0.66 10.09 0.073 8. CR ( 2) S 1 / 96. RY*( 6) O 4 0.66 10.09 0.073 8. CR ( 2) S 1 /113. BD*( 1) S 1 - O 2 1.11 9.44 0.095 8. CR ( 2) S 1 /114. BD*( 1) S 1 - O 3 1.11 9.44 0.095 8. CR ( 2) S 1 /116. BD*( 1) S 1 - O 4 1.11 9.44 0.095 11. CR ( 5) S 1 /115. BD*( 2) S 1 - O 3 2.67 5.96 0.134 12. CR ( 1) O 2 / 23. RY*( 3) S 1 1.97 19.93 0.180 12. CR ( 1) O 2 / 26. RY*( 6) S 1 1.37 20.40 0.150 12. CR ( 1) O 2 /114. BD*( 1) S 1 - O 3 0.66 19.24 0.105 12. CR ( 1) O 2 /116. BD*( 1) S 1 - O 4 0.66 19.24 0.105 13. CR ( 1) O 3 / 22. RY*( 2) S 1 1.48 19.93 0.156 13. CR ( 1) O 3 / 25. RY*( 5) S 1 1.03 20.40 0.130 13. CR ( 1) O 3 /113. BD*( 1) S 1 - O 2 0.66 19.24 0.105 13. CR ( 1) O 3 /116. BD*( 1) S 1 - O 4 0.66 19.24 0.105 14. CR ( 1) O 4 / 22. RY*( 2) S 1 1.48 19.93 0.156 14. CR ( 1) O 4 / 25. RY*( 5) S 1 1.03 20.40 0.130 14. CR ( 1) O 4 /113. BD*( 1) S 1 - O 2 0.66 19.24 0.105 14. CR ( 1) O 4 /114. BD*( 1) S 1 - O 3 0.66 19.24 0.105 15. LP ( 1) O 2 / 23. RY*( 3) S 1 0.76 1.86 0.034 15. LP ( 1) O 2 / 26. RY*( 6) S 1 6.31 2.33 0.109 15. LP ( 1) O 2 / 27. RY*( 7) S 1 0.85 3.48 0.049 15. LP ( 1) O 2 / 30. RY*( 10) S 1 0.79 2.58 0.041 15. LP ( 1) O 2 / 39. RY*( 19) S 1 0.69 5.45 0.055 15. LP ( 1) O 2 / 45. RY*( 25) S 1 0.72 2.60 0.039 15. LP ( 1) O 2 / 46. RY*( 26) S 1 0.60 8.94 0.066 15. LP ( 1) O 2 /114. BD*( 1) S 1 - O 3 2.29 1.17 0.048 15. LP ( 1) O 2 /116. BD*( 1) S 1 - O 4 2.29 1.17 0.048 16. LP ( 2) O 2 / 22. RY*( 2) S 1 10.22 1.31 0.106 16. LP ( 2) O 2 / 25. RY*( 5) S 1 0.54 1.78 0.029 16. LP ( 2) O 2 / 51. RY*( 5) O 2 1.09 1.79 0.041 16. LP ( 2) O 2 /114. BD*( 1) S 1 - O 3 18.83 0.63 0.098 16. LP ( 2) O 2 /116. BD*( 1) S 1 - O 4 18.83 0.63 0.098 17. LP ( 1) O 3 / 22. RY*( 2) S 1 0.57 1.86 0.029 17. LP ( 1) O 3 / 25. RY*( 5) S 1 4.73 2.33 0.094 17. LP ( 1) O 3 / 26. RY*( 6) S 1 1.58 2.33 0.054 17. LP ( 1) O 3 / 27. RY*( 7) S 1 0.85 3.48 0.049 17. LP ( 1) O 3 / 30. RY*( 10) S 1 0.79 2.58 0.041 17. LP ( 1) O 3 / 37. RY*( 17) S 1 0.54 2.60 0.034 17. LP ( 1) O 3 / 39. RY*( 19) S 1 0.69 5.45 0.055 17. LP ( 1) O 3 / 46. RY*( 26) S 1 0.60 8.94 0.066 17. LP ( 1) O 3 /113. BD*( 1) S 1 - O 2 2.29 1.17 0.048 17. LP ( 1) O 3 /116. BD*( 1) S 1 - O 4 2.29 1.17 0.048 18. LP ( 2) O 3 / 22. RY*( 2) S 1 2.55 1.31 0.053 18. LP ( 2) O 3 / 23. RY*( 3) S 1 7.66 1.31 0.092 18. LP ( 2) O 3 / 73. RY*( 5) O 3 1.09 1.79 0.041 18. LP ( 2) O 3 /113. BD*( 1) S 1 - O 2 18.83 0.63 0.098 18. LP ( 2) O 3 /116. BD*( 1) S 1 - O 4 18.83 0.63 0.098 19. LP ( 1) O 4 / 22. RY*( 2) S 1 0.57 1.86 0.029 19. LP ( 1) O 4 / 25. RY*( 5) S 1 4.73 2.33 0.094 19. LP ( 1) O 4 / 26. RY*( 6) S 1 1.58 2.33 0.054 19. LP ( 1) O 4 / 27. RY*( 7) S 1 0.85 3.48 0.049 19. LP ( 1) O 4 / 30. RY*( 10) S 1 0.79 2.58 0.041 19. LP ( 1) O 4 / 37. RY*( 17) S 1 0.54 2.60 0.034 19. LP ( 1) O 4 / 39. RY*( 19) S 1 0.69 5.45 0.055 19. LP ( 1) O 4 / 46. RY*( 26) S 1 0.60 8.94 0.066 19. LP ( 1) O 4 /113. BD*( 1) S 1 - O 2 2.29 1.17 0.048 19. LP ( 1) O 4 /114. BD*( 1) S 1 - O 3 2.29 1.17 0.048 20. LP ( 2) O 4 / 22. RY*( 2) S 1 2.55 1.31 0.053 20. LP ( 2) O 4 / 23. RY*( 3) S 1 7.66 1.31 0.092 20. LP ( 2) O 4 / 95. RY*( 5) O 4 1.09 1.79 0.041 20. LP ( 2) O 4 /113. BD*( 1) S 1 - O 2 18.83 0.63 0.098 20. LP ( 2) O 4 /114. BD*( 1) S 1 - O 3 18.83 0.63 0.098 21. RY ( 1) S 1 / 40. RY*( 20) S 1 1.12 1.50 0.186 21. RY ( 1) S 1 / 50. RY*( 4) O 2 1.72 0.90 0.178 21. RY ( 1) S 1 / 63. RY*( 17) O 2 1.38 0.88 0.157 21. RY ( 1) S 1 / 71. RY*( 3) O 3 4.46 0.49 0.212 21. RY ( 1) S 1 / 83. RY*( 15) O 3 4.97 0.88 0.299 21. RY ( 1) S 1 / 94. RY*( 4) O 4 1.72 0.90 0.178 21. RY ( 1) S 1 /105. RY*( 15) O 4 1.38 0.88 0.157 113. BD*( 1) S 1 - O 2 / 23. RY*( 3) S 1 22.85 0.68 0.342 113. BD*( 1) S 1 - O 2 / 27. RY*( 7) S 1 2.31 2.31 0.238 113. BD*( 1) S 1 - O 2 / 31. RY*( 11) S 1 3.54 0.03 0.036 113. BD*( 1) S 1 - O 2 / 49. RY*( 3) O 2 0.61 1.48 0.099 113. BD*( 1) S 1 - O 2 / 52. RY*( 6) O 2 1.56 0.66 0.106 113. BD*( 1) S 1 - O 2 / 56. RY*( 10) O 2 0.62 1.50 0.101 114. BD*( 1) S 1 - O 3 / 22. RY*( 2) S 1 17.14 0.68 0.296 114. BD*( 1) S 1 - O 3 / 23. RY*( 3) S 1 5.71 0.68 0.171 114. BD*( 1) S 1 - O 3 / 27. RY*( 7) S 1 2.31 2.31 0.238 114. BD*( 1) S 1 - O 3 / 29. RY*( 9) S 1 2.66 0.03 0.031 114. BD*( 1) S 1 - O 3 / 31. RY*( 11) S 1 0.89 0.03 0.018 114. BD*( 1) S 1 - O 3 / 70. RY*( 2) O 3 0.61 1.48 0.099 114. BD*( 1) S 1 - O 3 / 74. RY*( 6) O 3 1.56 0.66 0.106 114. BD*( 1) S 1 - O 3 / 81. RY*( 13) O 3 1.01 0.85 0.097 115. BD*( 2) S 1 - O 3 / 21. RY ( 1) S 1 22.83 0.75 0.203 115. BD*( 2) S 1 - O 3 / 33. RY*( 13) S 1 0.55 1.00 0.038 115. BD*( 2) S 1 - O 3 / 83. RY*( 15) O 3 2.23 1.63 0.099 116. BD*( 1) S 1 - O 4 / 22. RY*( 2) S 1 17.14 0.68 0.296 116. BD*( 1) S 1 - O 4 / 23. RY*( 3) S 1 5.71 0.68 0.171 116. BD*( 1) S 1 - O 4 / 27. RY*( 7) S 1 2.31 2.31 0.238 116. BD*( 1) S 1 - O 4 / 29. RY*( 9) S 1 2.66 0.03 0.031 116. BD*( 1) S 1 - O 4 / 31. RY*( 11) S 1 0.89 0.03 0.018 116. BD*( 1) S 1 - O 4 / 93. RY*( 3) O 4 0.61 1.48 0.099 116. BD*( 1) S 1 - O 4 / 96. RY*( 6) O 4 1.56 0.66 0.106 116. BD*( 1) S 1 - O 4 /100. RY*( 10) O 4 0.97 0.89 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O3S) 1. BD ( 1) S 1 - O 2 1.98487 -1.06958 114(g),116(g),23(g) 2. BD ( 1) S 1 - O 3 1.98487 -1.06958 113(g),116(g),22(g) 3. BD ( 2) S 1 - O 3 1.99907 -0.49151 6(v),115(g),21(g) 4. BD ( 1) S 1 - O 4 1.98487 -1.06958 113(g),114(g),22(g) 5. BD*( 1) O 2 - O 4 1.96005 -0.39287 24(v),105(g),63(g),48(g) 92(g) 6. BD ( 1) O 2 - O 4 1.33383 -0.35803 115(v),21(v),105(g),63(g) 7. CR ( 1) S 1 2.00000 -87.92954 8. CR ( 2) S 1 1.99945 -9.18182 113(g),114(g),116(g),52(v) 74(v),96(v) 9. CR ( 3) S 1 1.99983 -6.13377 10. CR ( 4) S 1 1.99983 -6.13377 11. CR ( 5) S 1 1.99973 -6.14524 115(g),6(v) 12. CR ( 1) O 2 1.99978 -18.98966 23(v),26(v),114(v),116(v) 13. CR ( 1) O 3 1.99978 -18.98966 22(v),25(v),113(v),116(v) 23(v) 14. CR ( 1) O 4 1.99978 -18.98966 22(v),25(v),113(v),114(v) 23(v) 15. LP ( 1) O 2 1.97462 -0.91995 26(v),114(v),116(v),27(v) 30(v),23(v),45(v),39(v) 46(v) 16. LP ( 2) O 2 1.84217 -0.37551 114(v),116(v),22(v),51(g) 25(v) 17. LP ( 1) O 3 1.97462 -0.91995 25(v),113(v),116(v),26(v) 27(v),30(v),39(v),46(v) 22(v),37(v) 18. LP ( 2) O 3 1.84217 -0.37551 113(v),116(v),23(v),22(v) 73(g) 19. LP ( 1) O 4 1.97462 -0.91995 25(v),113(v),114(v),26(v) 27(v),30(v),39(v),46(v) 22(v),37(v) 20. LP ( 2) O 4 1.84217 -0.37551 113(v),114(v),23(v),22(v) 95(g) 21. RY ( 1) S 1 0.07779 0.56971 22. RY*( 2) S 1 0.06748 0.93845 23. RY*( 3) S 1 0.06748 0.93845 24. RY*( 4) S 1 0.03967 0.60806 25. RY*( 5) S 1 0.00659 1.40700 26. RY*( 6) S 1 0.00659 1.40700 27. RY*( 7) S 1 0.00378 2.56391 28. RY*( 8) S 1 0.00004 2.79589 29. RY*( 9) S 1 0.00003 0.28860 30. RY*( 10) S 1 0.00003 1.66278 31. RY*( 11) S 1 0.00003 0.28860 32. RY*( 12) S 1 0.00000 16.28985 33. RY*( 13) S 1 0.00000 0.81557 34. RY*( 14) S 1 0.00000 1.85428 35. RY*( 15) S 1 0.00000 0.22160 36. RY*( 16) S 1 0.00000 16.04292 37. RY*( 17) S 1 0.00000 1.67703 38. RY*( 18) S 1 0.00000 2.61171 39. RY*( 19) S 1 0.00000 4.53369 40. RY*( 20) S 1 0.00000 2.07201 41. RY*( 21) S 1 0.00000 16.28993 42. RY*( 22) S 1 0.00000 2.07201 43. RY*( 23) S 1 0.00000 180.11536 44. RY*( 24) S 1 0.00000 2.61265 45. RY*( 25) S 1 0.00000 1.67618 46. RY*( 26) S 1 0.00000 8.01854 47. RY*( 1) O 2 0.00085 0.36685 48. RY*( 2) O 2 0.00078 1.11199 49. RY*( 3) O 2 0.00071 1.73661 50. RY*( 4) O 2 0.00035 1.47340 51. RY*( 5) O 2 0.00025 1.41912 52. RY*( 6) O 2 0.00023 0.91073 53. RY*( 7) O 2 0.00013 1.65903 54. RY*( 8) O 2 0.00005 1.16537 55. RY*( 9) O 2 0.00000 4.48143 56. RY*( 10) O 2 0.00000 1.75223 57. RY*( 11) O 2 0.00000 1.31070 58. RY*( 12) O 2 0.00000 4.19415 59. RY*( 13) O 2 0.00000 1.73809 60. RY*( 14) O 2 0.00000 6.79140 61. RY*( 15) O 2 0.00000 4.44514 62. RY*( 16) O 2 0.00000 6.53410 63. RY*( 17) O 2 0.00000 1.44643 64. RY*( 18) O 2 0.00000 6.48356 65. RY*( 19) O 2 0.00000 1.41485 66. RY*( 20) O 2 0.00000 6.66435 67. RY*( 21) O 2 0.00000 49.56254 68. RY*( 22) O 2 0.00000 6.61656 69. RY*( 1) O 3 0.00085 0.36685 70. RY*( 2) O 3 0.00071 1.73661 71. RY*( 3) O 3 0.00064 1.06392 72. RY*( 4) O 3 0.00028 1.52236 73. RY*( 5) O 3 0.00025 1.41912 74. RY*( 6) O 3 0.00023 0.91073 75. RY*( 7) O 3 0.00013 1.65903 76. RY*( 8) O 3 0.00005 1.16537 77. RY*( 9) O 3 0.00000 4.46150 78. RY*( 10) O 3 0.00000 1.64341 79. RY*( 11) O 3 0.00000 1.31058 80. RY*( 12) O 3 0.00000 4.19422 81. RY*( 13) O 3 0.00000 1.10204 82. RY*( 14) O 3 0.00000 6.68215 83. RY*( 15) O 3 0.00000 1.44722 84. RY*( 16) O 3 0.00000 6.49496 85. RY*( 17) O 3 0.00000 4.78362 86. RY*( 18) O 3 0.00000 6.52204 87. RY*( 19) O 3 0.00000 49.56179 88. RY*( 20) O 3 0.00000 6.75695 89. RY*( 21) O 3 0.00000 1.83635 90. RY*( 22) O 3 0.00000 6.63878 91. RY*( 1) O 4 0.00085 0.36685 92. RY*( 2) O 4 0.00078 1.11199 93. RY*( 3) O 4 0.00071 1.73661 94. RY*( 4) O 4 0.00035 1.47340 95. RY*( 5) O 4 0.00025 1.41912 96. RY*( 6) O 4 0.00023 0.91073 97. RY*( 7) O 4 0.00013 1.65903 98. RY*( 8) O 4 0.00005 1.16537 99. RY*( 9) O 4 0.00000 4.45069 100. RY*( 10) O 4 0.00000 1.14518 101. RY*( 11) O 4 0.00000 1.31070 102. RY*( 12) O 4 0.00000 4.19415 103. RY*( 13) O 4 0.00000 1.79458 104. RY*( 14) O 4 0.00000 6.69117 105. RY*( 15) O 4 0.00000 1.44639 106. RY*( 16) O 4 0.00000 6.49572 107. RY*( 17) O 4 0.00000 4.67930 108. RY*( 18) O 4 0.00000 6.52199 109. RY*( 19) O 4 0.00000 49.56232 110. RY*( 20) O 4 0.00000 6.75872 111. RY*( 21) O 4 0.00000 1.75697 112. RY*( 22) O 4 0.00000 6.62767 113. BD*( 1) S 1 - O 2 0.14594 0.25467 114(g),116(g),23(g),31(g) 27(g),52(g),56(g),49(g) 114. BD*( 1) S 1 - O 3 0.14594 0.25467 116(g),113(g),22(g),23(g) 29(g),27(g),74(g),81(g) 31(g),70(g) 115. BD*( 2) S 1 - O 3 0.58667 -0.18124 6(v),21(g),83(g),33(g) 116. BD*( 1) S 1 - O 4 0.14594 0.25467 114(g),113(g),22(g),23(g) 29(g),27(g),96(g),100(g) 31(g),93(g) ------------------------------- Total Lewis 36.73607 ( 91.8402%) Valence non-Lewis 2.98454 ( 7.4614%) Rydberg non-Lewis 0.27939 ( 0.6985%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\O3S1\ESSELMAN\04-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\O3S sulfur t rioxide\\0,1\S\O,1,1.435339\O,1,1.435338718,2,119.9999835\O,1,1.435338 718,2,119.9999835,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-6 23.9004262\RMSD=1.750e-09\Dipole=0.,0.,0.\Quadrupole=-1.5017224,3.0034 447,-1.5017224,0.,0.,0.\PG=D03H [O(S1),3C2(O1)]\\@ The archive entry for this job was punched. ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 18.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:37:14 2026.