Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324205/Gau-13483.inp" -scrdir="/scratch/webmo-13362/324205/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- SO3 --- 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 1.45326 B2 1.45326 B3 1.45326 A1 119.99999 A2 119.99999 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 1.453256 3 8 0 1.258557 0.000000 -0.726628 4 8 0 -1.258557 0.000000 -0.726628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.453256 0.000000 3 O 1.453256 2.517113 0.000000 4 O 1.453256 2.517113 2.517114 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 1.453256 0.000000 3 8 0 1.258557 -0.726628 0.000000 4 8 0 -1.258557 -0.726628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9737795 9.9737795 4.9868897 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1912423065 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= 64 RedAO= T EigKep= 1.31D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=3087494. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -623.759192064 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0055 ********************************************************************** 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 (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -89.18140 -19.23850 -19.23850 -19.23849 -8.21121 Alpha occ. eigenvalues -- -6.17659 -6.17399 -6.17399 -1.21138 -1.08341 Alpha occ. eigenvalues -- -1.08341 -0.64213 -0.55511 -0.53386 -0.53386 Alpha occ. eigenvalues -- -0.42084 -0.42084 -0.39522 -0.39522 -0.34761 Alpha virt. eigenvalues -- -0.10861 -0.09817 0.14628 0.14628 0.23479 Alpha virt. eigenvalues -- 0.26556 0.34444 0.34444 0.60277 0.60277 Alpha virt. eigenvalues -- 0.72654 0.75422 0.75422 0.89770 0.89770 Alpha virt. eigenvalues -- 0.92491 0.94048 0.94048 0.98736 1.03034 Alpha virt. eigenvalues -- 1.10285 1.10285 1.23486 1.38124 1.38124 Alpha virt. eigenvalues -- 1.69658 1.71074 1.71074 1.72542 1.73864 Alpha virt. eigenvalues -- 1.73864 1.77343 1.90083 2.02932 2.02932 Alpha virt. eigenvalues -- 2.23648 2.23648 2.56700 2.75322 2.75322 Alpha virt. eigenvalues -- 3.48349 3.74543 3.74543 3.88664 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A1')--O Eigenvalues -- -89.18140 -19.23850 -19.23850 -19.23849 -8.21121 1 1 S 1S 0.99612 0.00000 0.00000 0.00002 -0.27990 2 2S 0.01485 0.00000 0.00000 -0.00015 1.02299 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02422 0.00000 0.00000 0.00115 0.07324 7 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00234 0.00000 0.00000 -0.00288 -0.00849 11 4PX 0.00000 -0.00228 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00228 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00861 0.00000 -0.00013 -0.00030 -0.01437 15 5YY 0.00861 0.00000 0.00013 -0.00030 -0.01437 16 5ZZ 0.00860 0.00000 0.00000 -0.00025 -0.01653 17 5XY 0.00000 -0.00015 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.00003 0.00000 0.81061 0.57323 -0.00011 21 2S 0.00006 0.00000 0.02108 0.01507 0.00045 22 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 23 2PY 0.00012 0.00000 -0.00085 -0.00065 -0.00032 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00007 0.00000 0.00953 0.00612 -0.00322 26 3PX 0.00000 0.00051 0.00000 0.00000 0.00000 27 3PY -0.00023 0.00000 -0.00027 -0.00017 0.00319 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00010 0.00000 -0.00650 -0.00451 0.00023 30 4YY -0.00016 0.00000 -0.00651 -0.00447 0.00014 31 4ZZ 0.00011 0.00000 -0.00655 -0.00446 0.00024 32 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00003 0.70201 -0.40531 0.57323 -0.00011 36 2S 0.00006 0.01825 -0.01054 0.01507 0.00045 37 2PX 0.00010 -0.00066 0.00033 -0.00056 -0.00028 38 2PY -0.00006 0.00033 -0.00028 0.00033 0.00016 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00007 0.00825 -0.00477 0.00612 -0.00322 41 3PX -0.00020 -0.00007 0.00034 -0.00015 0.00276 42 3PY 0.00011 0.00034 0.00032 0.00009 -0.00159 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00010 -0.00565 0.00324 -0.00448 0.00016 45 4YY 0.00003 -0.00562 0.00326 -0.00450 0.00021 46 4ZZ 0.00011 -0.00567 0.00327 -0.00446 0.00024 47 4XY 0.00013 0.00000 -0.00001 -0.00002 0.00004 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00003 -0.70201 -0.40531 0.57323 -0.00011 51 2S 0.00006 -0.01825 -0.01054 0.01507 0.00045 52 2PX -0.00010 -0.00066 -0.00033 0.00056 0.00028 53 2PY -0.00006 -0.00033 -0.00028 0.00033 0.00016 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00007 -0.00825 -0.00477 0.00612 -0.00322 56 3PX 0.00020 -0.00007 -0.00034 0.00015 -0.00276 57 3PY 0.00011 -0.00034 0.00032 0.00009 -0.00159 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00010 0.00565 0.00324 -0.00448 0.00016 60 4YY 0.00003 0.00562 0.00326 -0.00450 0.00021 61 4ZZ 0.00011 0.00567 0.00327 -0.00446 0.00024 62 4XY -0.00013 0.00000 0.00001 0.00002 -0.00004 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A2")--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -6.17659 -6.17399 -6.17399 -1.21138 -1.08341 1 1 S 1S 0.00000 0.00000 0.00000 0.05505 0.00000 2 2S 0.00000 0.00000 0.00000 -0.24911 0.00000 3 2PX 0.00000 0.00000 0.99064 0.00000 0.00000 4 2PY 0.00000 0.99064 0.00000 0.00000 -0.13744 5 2PZ 0.99171 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.50576 0.00000 7 3PX 0.00000 0.00000 0.03347 0.00000 0.00000 8 3PY 0.00000 0.03347 0.00000 0.00000 0.30492 9 3PZ 0.02769 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 -0.00643 0.00000 11 4PX 0.00000 0.00000 -0.00256 0.00000 0.00000 12 4PY 0.00000 -0.00256 0.00000 0.00000 -0.03112 13 4PZ -0.00708 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.00195 0.00000 0.00628 -0.06725 15 5YY 0.00000 0.00195 0.00000 0.00628 0.06725 16 5ZZ 0.00000 0.00000 0.00000 -0.05163 0.00000 17 5XY 0.00000 0.00000 -0.00225 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.00000 -0.00029 0.00000 -0.09569 -0.17009 21 2S 0.00000 0.00131 0.00000 0.21318 0.38308 22 2PX 0.00000 0.00000 0.00015 0.00000 0.00000 23 2PY 0.00000 -0.00059 0.00000 -0.10118 -0.13013 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 -0.00829 0.00000 0.17410 0.33647 26 3PX 0.00000 0.00000 -0.00159 0.00000 0.00000 27 3PY 0.00000 0.00590 0.00000 -0.03560 -0.03226 28 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00066 0.00000 -0.00440 -0.00616 30 4YY 0.00000 0.00053 0.00000 0.01985 0.01291 31 4ZZ 0.00000 0.00065 0.00000 -0.00233 -0.00410 32 4XY 0.00000 0.00000 0.00078 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00062 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00014 -0.00025 -0.09569 0.08505 36 2S 0.00000 -0.00065 0.00113 0.21318 -0.19154 37 2PX 0.00000 0.00032 -0.00040 -0.08762 0.06264 38 2PY 0.00000 -0.00003 0.00032 0.05059 -0.02163 39 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00414 -0.00718 0.17410 -0.16824 41 3PX 0.00000 -0.00324 0.00402 -0.03083 0.01709 42 3PY 0.00000 0.00028 -0.00324 0.01780 -0.00267 43 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00022 0.00078 0.01379 -0.00630 45 4YY 0.00000 -0.00082 0.00025 0.00166 0.00293 46 4ZZ 0.00000 -0.00032 0.00056 -0.00233 0.00205 47 4XY 0.00000 0.00031 0.00025 -0.01213 0.00328 48 4XZ 0.00054 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00031 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00014 0.00025 -0.09569 0.08505 51 2S 0.00000 -0.00065 -0.00113 0.21318 -0.19154 52 2PX 0.00000 -0.00032 -0.00040 0.08762 -0.06264 53 2PY 0.00000 -0.00003 -0.00032 0.05059 -0.02163 54 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00414 0.00718 0.17410 -0.16824 56 3PX 0.00000 0.00324 0.00402 0.03083 -0.01709 57 3PY 0.00000 0.00028 0.00324 0.01780 -0.00267 58 3PZ -0.00028 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0.09344 20 2 O 1S 1.99284 21 2S 0.94920 22 2PX 1.07845 23 2PY 0.81136 24 2PZ 0.92968 25 3S 0.96763 26 3PX 0.66562 27 3PY 0.34342 28 3PZ 0.63344 29 4XX -0.00966 30 4YY 0.01957 31 4ZZ -0.00654 32 4XY 0.00898 33 4XZ 0.00011 34 4YZ 0.01157 35 3 O 1S 1.99284 36 2S 0.94920 37 2PX 0.87813 38 2PY 1.01167 39 2PZ 0.92968 40 3S 0.96763 41 3PX 0.42397 42 3PY 0.58507 43 3PZ 0.63344 44 4XX 0.01232 45 4YY -0.00230 46 4ZZ -0.00654 47 4XY 0.00887 48 4XZ 0.00870 49 4YZ 0.00297 50 4 O 1S 1.99284 51 2S 0.94920 52 2PX 0.87813 53 2PY 1.01167 54 2PZ 0.92968 55 3S 0.96763 56 3PX 0.42397 57 3PY 0.58507 58 3PZ 0.63344 59 4XX 0.01232 60 4YY -0.00230 61 4ZZ -0.00654 62 4XY 0.00887 63 4XZ 0.00870 64 4YZ 0.00297 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.627236 0.395255 0.395255 0.395255 2 O 0.395255 8.091135 -0.045362 -0.045362 3 O 0.395255 -0.045362 8.091135 -0.045362 4 O 0.395255 -0.045362 -0.045362 8.091135 Mulliken charges: 1 1 S 1.186999 2 O -0.395666 3 O -0.395666 4 O -0.395666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.186999 2 O -0.395666 3 O -0.395666 4 O -0.395666 Electronic spatial extent (au): = 245.8381 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= -31.1821 YY= -31.1821 ZZ= -24.8370 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1150 YY= -2.1150 ZZ= 4.2301 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4947 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.4947 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6926 YYYY= -128.6926 ZZZZ= -19.2283 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.8975 XXZZ= -23.9647 YYZZ= -23.9647 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.801912423065D+02 E-N=-1.836072745459D+03 KE= 6.203493039479D+02 Symmetry A1 KE= 4.579904967084D+02 Symmetry A2 KE= 4.618594457274D+00 Symmetry B1 KE= 1.140503654669D+02 Symmetry B2 KE= 4.368984731529D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -89.181397 120.981629 2 (E')--O -19.238501 29.030065 3 (E')--O -19.238501 29.030065 4 (A1')--O -19.238489 29.031901 5 (A1')--O -8.211210 18.523433 6 (A2")--O -6.176590 17.538048 7 (E')--O -6.173989 17.507242 8 (E')--O -6.173989 17.507242 9 (A1')--O -1.211377 2.754614 10 (E')--O -1.083413 2.963668 11 (E')--O -1.083413 2.963668 12 (A1')--O -0.642128 3.280615 13 (A2")--O -0.555113 1.997579 14 (E')--O -0.533859 2.643364 15 (E')--O -0.533859 2.643364 16 (E')--O -0.420836 2.278717 17 (E')--O -0.420836 2.278717 18 (E")--O -0.395215 2.309297 19 (E")--O -0.395215 2.309297 20 (A2')--O -0.347607 2.602127 21 (A2")--V -0.108605 3.053189 22 (A1')--V -0.098166 2.649574 23 (E')--V 0.146279 2.601410 24 (E')--V 0.146279 2.601410 25 (A1')--V 0.234790 2.591652 26 (A2")--V 0.265559 1.676022 27 (E')--V 0.344442 2.667806 28 (E')--V 0.344442 2.667806 29 (E")--V 0.602766 2.794588 30 (E")--V 0.602766 2.794588 31 (A1')--V 0.726537 2.354234 32 (E')--V 0.754225 2.773049 33 (E')--V 0.754225 2.773049 34 (E")--V 0.897699 3.106200 35 (E")--V 0.897699 3.106200 36 (A1')--V 0.924911 3.641357 37 (E')--V 0.940481 2.854586 38 (E')--V 0.940481 2.854586 39 (A2')--V 0.987363 3.475954 40 (A2")--V 1.030343 3.439583 41 (E')--V 1.102848 4.505787 42 (E')--V 1.102848 4.505787 43 (A1')--V 1.234858 2.240745 44 (E')--V 1.381242 2.739389 45 (E')--V 1.381242 2.739389 46 (A2')--V 1.696585 2.982674 47 (E")--V 1.710737 2.812881 48 (E")--V 1.710737 2.812881 49 (A1")--V 1.725422 2.807699 50 (E')--V 1.738640 2.865249 51 (E')--V 1.738640 2.865249 52 (A1')--V 1.773429 2.973923 53 (A2")--V 1.900834 3.366777 54 (E")--V 2.029321 3.367473 55 (E")--V 2.029321 3.367473 56 (E')--V 2.236485 3.911895 57 (E')--V 2.236485 3.911895 58 (A1')--V 2.566997 4.646721 59 (E')--V 2.753217 5.094891 60 (E')--V 2.753217 5.094891 61 (A1')--V 3.483492 9.883516 62 (E')--V 3.745431 10.344968 63 (E')--V 3.745431 10.344968 64 (A1')--V 3.886644 12.645632 Total kinetic energy from orbitals= 6.203493039479D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324205/Gau-13484.EIn" output file "/scratch/webmo-13362/324205/Gau-13484.EOu" message file "/scratch/webmo-13362/324205/Gau-13484.EMs" fchk file "/scratch/webmo-13362/324205/Gau-13484.EFC" mat. el file "/scratch/webmo-13362/324205/Gau-13484.EUF" Writing Wrt12E file "/scratch/webmo-13362/324205/Gau-13484.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2080 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: SO3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -87.58800 2 S 1 s Cor( 2s) 1.99999 -9.80448 3 S 1 s Val( 3s) 1.02629 -0.50249 4 S 1 s Ryd( 4s) 0.00139 1.14200 5 S 1 s Ryd( 5s) 0.00000 2.73937 6 S 1 px Cor( 2p) 1.99997 -6.17389 7 S 1 px Val( 3p) 0.70291 -0.11425 8 S 1 px Ryd( 4p) 0.01248 0.36659 9 S 1 py Cor( 2p) 1.99997 -6.17389 10 S 1 py Val( 3p) 0.70291 -0.11425 11 S 1 py Ryd( 4p) 0.01248 0.36659 12 S 1 pz Cor( 2p) 2.00000 -6.17656 13 S 1 pz Val( 3p) 1.01647 -0.32639 14 S 1 pz Ryd( 4p) 0.00176 0.26918 15 S 1 dxy Ryd( 3d) 0.04775 1.05410 16 S 1 dxz Ryd( 3d) 0.03088 0.73200 17 S 1 dyz Ryd( 3d) 0.03088 0.73200 18 S 1 dx2y2 Ryd( 3d) 0.04775 1.05410 19 S 1 dz2 Ryd( 3d) 0.00394 0.81197 20 O 2 s Cor( 1s) 2.00000 -19.23845 21 O 2 s Val( 2s) 1.85037 -0.87152 22 O 2 s Ryd( 3s) 0.00157 1.69116 23 O 2 s Ryd( 4s) 0.00003 3.54698 24 O 2 px Val( 2p) 1.83801 -0.35890 25 O 2 px Ryd( 3p) 0.00059 0.98559 26 O 2 py Val( 2p) 1.44276 -0.37862 27 O 2 py Ryd( 3p) 0.00053 0.96044 28 O 2 pz Val( 2p) 1.63328 -0.35752 29 O 2 pz Ryd( 3p) 0.00085 0.93013 30 O 2 dxy Ryd( 3d) 0.00597 1.92077 31 O 2 dxz Ryd( 3d) 0.00005 1.73108 32 O 2 dyz Ryd( 3d) 0.00582 1.87706 33 O 2 dx2y2 Ryd( 3d) 0.00583 2.17053 34 O 2 dz2 Ryd( 3d) 0.00172 1.87442 35 O 3 s Cor( 1s) 2.00000 -19.23845 36 O 3 s Val( 2s) 1.85037 -0.87152 37 O 3 s Ryd( 3s) 0.00157 1.69116 38 O 3 s Ryd( 4s) 0.00003 3.54698 39 O 3 px Val( 2p) 1.54157 -0.37369 40 O 3 px Ryd( 3p) 0.00055 0.96673 41 O 3 py Val( 2p) 1.73920 -0.36383 42 O 3 py Ryd( 3p) 0.00058 0.97930 43 O 3 pz Val( 2p) 1.63328 -0.35752 44 O 3 pz Ryd( 3p) 0.00085 0.93013 45 O 3 dxy Ryd( 3d) 0.00586 2.10809 46 O 3 dxz Ryd( 3d) 0.00438 1.84056 47 O 3 dyz Ryd( 3d) 0.00149 1.76758 48 O 3 dx2y2 Ryd( 3d) 0.00593 1.98321 49 O 3 dz2 Ryd( 3d) 0.00172 1.87442 50 O 4 s Cor( 1s) 2.00000 -19.23845 51 O 4 s Val( 2s) 1.85037 -0.87152 52 O 4 s Ryd( 3s) 0.00157 1.69116 53 O 4 s Ryd( 4s) 0.00003 3.54698 54 O 4 px Val( 2p) 1.54157 -0.37369 55 O 4 px Ryd( 3p) 0.00055 0.96673 56 O 4 py Val( 2p) 1.73920 -0.36383 57 O 4 py Ryd( 3p) 0.00058 0.97930 58 O 4 pz Val( 2p) 1.63328 -0.35752 59 O 4 pz Ryd( 3p) 0.00085 0.93013 60 O 4 dxy Ryd( 3d) 0.00586 2.10809 61 O 4 dxz Ryd( 3d) 0.00438 1.84056 62 O 4 dyz Ryd( 3d) 0.00149 1.76758 63 O 4 dx2y2 Ryd( 3d) 0.00593 1.98321 64 O 4 dz2 Ryd( 3d) 0.00172 1.87442 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.36219 9.99993 3.44857 0.18931 13.63781 O 2 -0.78740 2.00000 6.76442 0.02297 8.78740 O 3 -0.78740 2.00000 6.76442 0.02297 8.78740 O 4 -0.78740 2.00000 6.76442 0.02297 8.78740 ==================================================================== * Total * 0.00000 15.99992 23.74185 0.25823 40.00000 Natural Population --------------------------------------------------------- Core 15.99992 ( 99.9995% of 16) Valence 23.74185 ( 98.9244% of 24) Natural Minimal Basis 39.74177 ( 99.3544% of 40) Natural Rydberg Basis 0.25823 ( 0.6456% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.03)3p( 2.42)3d( 0.16)4p( 0.03) O 2 [core]2s( 1.85)2p( 4.91)3d( 0.02) O 3 [core]2s( 1.85)2p( 4.91)3d( 0.02) O 4 [core]2s( 1.85)2p( 4.91)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.78218 6.21782 8 3 0 6 7 7 2 2 1.84 38.66198 1.33802 8 6 0 6 1 4 3 2 1.63 38.30256 1.69744 8 3 0 9 0 4 4 2 1.48 38.30256 1.69744 8 3 0 9 0 4 5 2 1.84 38.66198 1.33802 8 6 0 6 1 4 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 15.99992 (100.000% of 16) Valence Lewis 22.66206 ( 94.425% of 24) ================== ============================= Total Lewis 38.66198 ( 96.655% of 40) ----------------------------------------------------- Valence non-Lewis 1.08900 ( 2.723% of 40) Rydberg non-Lewis 0.24901 ( 0.623% of 40) ================== ============================= Total non-Lewis 1.33802 ( 3.345% of 40) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (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 2. (1.99999) CR ( 2) S 1 s(100.00%) 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 0.0000 0.0000 3. (1.99997) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99997) 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 5. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) O 2 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 7. (2.00000) CR ( 1) O 3 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 8. (2.00000) CR ( 1) O 4 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 9. (1.97469) LP ( 1) O 2 s( 80.94%)p 0.24( 19.05%)d 0.00( 0.01%) 0.0000 0.8996 0.0068 -0.0001 0.0000 0.0000 0.4365 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.0053 10. (1.84396) LP ( 2) O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0565 0.0000 0.0000 0.0000 0.0000 11. (1.97469) LP ( 1) O 3 s( 80.94%)p 0.24( 19.05%)d 0.00( 0.01%) 0.0000 0.8996 0.0068 -0.0001 0.3780 0.0023 -0.2183 -0.0013 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0038 0.0053 12. (1.84396) LP ( 2) O 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.4992 -0.0028 0.8646 -0.0049 0.0000 0.0000 -0.0283 0.0000 0.0000 -0.0489 0.0000 13. (1.97469) LP ( 1) O 4 s( 80.94%)p 0.24( 19.05%)d 0.00( 0.01%) 0.0000 0.8996 0.0068 -0.0001 -0.3780 -0.0023 -0.2183 -0.0013 0.0000 0.0000 -0.0066 0.0000 0.0000 -0.0038 0.0053 14. (1.84396) LP ( 2) O 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 -0.4992 0.0028 0.8646 -0.0049 0.0000 0.0000 0.0283 0.0000 0.0000 -0.0489 0.0000 15. (1.99906) BD ( 1) S 1- O 2 ( 26.28%) 0.5126* S 1 s( 0.00%)p 1.00( 97.07%)d 0.03( 2.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9844 0.0410 0.0000 0.0000 0.1713 0.0000 0.0000 ( 73.72%) 0.8586* O 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0020 0.0000 0.0000 -0.0602 0.0000 0.0000 16. (1.97633) BD ( 2) S 1- O 2 ( 35.62%) 0.5968* S 1 s( 33.29%)p 1.95( 65.04%)d 0.05( 1.68%) 0.0000 0.0000 0.5769 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1277 -0.0214 ( 64.38%) 0.8024* O 2 s( 19.07%)p 4.22( 80.40%)d 0.03( 0.53%) 0.0000 0.4360 -0.0249 0.0005 0.0000 0.0000 -0.8965 -0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0640 -0.0342 17. (1.97633) BD ( 1) S 1- O 3 ( 35.62%) 0.5968* S 1 s( 33.29%)p 1.95( 65.04%)d 0.05( 1.68%) 0.0000 0.0000 0.5769 -0.0026 0.0000 0.0000 0.6954 -0.0651 0.0000 -0.4015 0.0376 0.0000 0.0000 0.0000 -0.1106 0.0000 0.0000 0.0639 -0.0214 ( 64.38%) 0.8024* O 3 s( 19.07%)p 4.22( 80.40%)d 0.03( 0.53%) 0.0000 0.4360 -0.0249 0.0005 -0.7764 -0.0162 0.4482 0.0094 0.0000 0.0000 -0.0554 0.0000 0.0000 0.0320 -0.0342 18. (1.97633) BD ( 1) S 1- O 4 ( 35.62%) 0.5968* S 1 s( 33.29%)p 1.95( 65.04%)d 0.05( 1.68%) 0.0000 0.0000 0.5769 -0.0026 0.0000 0.0000 -0.6954 0.0651 0.0000 -0.4015 0.0376 0.0000 0.0000 0.0000 0.1106 0.0000 0.0000 0.0639 -0.0214 ( 64.38%) 0.8024* O 4 s( 19.07%)p 4.22( 80.40%)d 0.03( 0.53%) 0.0000 0.4360 -0.0249 0.0005 0.7764 0.0162 0.4482 0.0094 0.0000 0.0000 0.0554 0.0000 0.0000 0.0320 -0.0342 19. (1.96907) BD ( 1) O 3- O 4 ( 50.00%) 0.7071* O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0194 0.0000 -0.0490 0.0324 0.0000 0.0000 ( 50.00%) 0.7071* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9981 0.0194 0.0000 -0.0490 -0.0324 0.0000 0.0000 20. (1.30900) BD*( 1) O 3- O 4 ( 50.00%) 0.7071* O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0194 0.0000 -0.0490 0.0324 0.0000 0.0000 ( 50.00%) -0.7071* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9981 0.0194 0.0000 -0.0490 -0.0324 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 21. (0.62934) BD*( 1) S 1- O 2 ( 73.72%) 0.8586* S 1 s( 0.00%)p 1.00( 97.07%)d 0.03( 2.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9844 0.0410 0.0000 0.0000 0.1713 0.0000 0.0000 ( 26.28%) -0.5126* O 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0020 0.0000 0.0000 -0.0602 0.0000 0.0000 22. (0.15322) BD*( 2) S 1- O 2 ( 64.38%) 0.8024* S 1 s( 33.29%)p 1.95( 65.04%)d 0.05( 1.68%) 0.0000 0.0000 0.5769 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1277 -0.0214 ( 35.62%) -0.5968* O 2 s( 19.07%)p 4.22( 80.40%)d 0.03( 0.53%) 0.0000 0.4360 -0.0249 0.0005 0.0000 0.0000 -0.8965 -0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0640 -0.0342 23. (0.15322) BD*( 1) S 1- O 3 ( 64.38%) 0.8024* S 1 s( 33.29%)p 1.95( 65.04%)d 0.05( 1.68%) 0.0000 0.0000 0.5769 -0.0026 0.0000 0.0000 0.6954 -0.0651 0.0000 -0.4015 0.0376 0.0000 0.0000 0.0000 -0.1106 0.0000 0.0000 0.0639 -0.0214 ( 35.62%) -0.5968* O 3 s( 19.07%)p 4.22( 80.40%)d 0.03( 0.53%) 0.0000 0.4360 -0.0249 0.0005 -0.7764 -0.0162 0.4482 0.0094 0.0000 0.0000 -0.0554 0.0000 0.0000 0.0320 -0.0342 24. (0.15322) BD*( 1) S 1- O 4 ( 64.38%) 0.8024* S 1 s( 33.29%)p 1.95( 65.04%)d 0.05( 1.68%) 0.0000 0.0000 0.5769 -0.0026 0.0000 0.0000 -0.6954 0.0651 0.0000 -0.4015 0.0376 0.0000 0.0000 0.0000 0.1106 0.0000 0.0000 0.0639 -0.0214 ( 35.62%) -0.5968* O 4 s( 19.07%)p 4.22( 80.40%)d 0.03( 0.53%) 0.0000 0.4360 -0.0249 0.0005 0.7764 0.0162 0.4482 0.0094 0.0000 0.0000 0.0554 0.0000 0.0000 0.0320 -0.0342 25. (0.06852) RY ( 1) S 1 s( 0.00%)p 1.00( 17.86%)d 4.60( 82.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1799 0.3825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9063 0.0000 0.0000 0.0000 0.0000 26. (0.06852) RY ( 2) S 1 s( 0.00%)p 1.00( 17.86%)d 4.60( 82.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1799 0.3825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9063 0.0000 27. (0.05986) RY ( 3) S 1 s( 0.00%)p 1.00( 2.93%)d33.07( 97.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1712 -0.0071 0.0000 0.0000 0.9852 0.0000 0.0000 28. (0.03088) 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 1.0000 0.0000 0.0000 0.0000 29. (0.00443) RY ( 5) S 1 s( 31.85%)p 0.00( 0.00%)d 2.14( 68.15%) 0.0000 0.0000 0.0331 0.5634 0.0002 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 0.8255 30. (0.00442) RY ( 6) S 1 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3927 0.0000 31. (0.00442) RY ( 7) S 1 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3927 0.0000 0.0000 0.0000 0.0000 32. (0.00000) RY ( 8) S 1 s( 69.36%)p 0.00( 0.00%)d 0.44( 30.64%) 33. (0.00000) RY ( 9) S 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY (10) S 1 s( 98.92%)p 0.00( 0.00%)d 0.01( 1.08%) 35. (0.00096) RY ( 1) O 2 s( 97.41%)p 0.00( 0.30%)d 0.02( 2.29%) 0.0000 0.0048 0.9869 0.0115 0.0000 0.0000 -0.0257 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0756 0.1309 36. (0.00080) RY ( 2) O 2 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.9962 0.0000 0.0000 -0.0874 0.0000 0.0000 37. (0.00054) RY ( 3) O 2 s( 0.00%)p 1.00( 99.08%)d 0.01( 0.92%) 0.0000 0.0000 0.0000 0.0000 0.0110 0.9953 0.0000 0.0000 0.0000 0.0000 0.0958 0.0000 0.0000 0.0000 0.0000 38. (0.00011) RY ( 4) O 2 s( 2.54%)p 7.65( 19.45%)d30.69( 78.01%) 0.0000 0.0218 -0.0609 0.1457 0.0000 0.0000 -0.0650 0.4362 0.0000 0.0000 0.0000 0.0000 0.0000 0.6199 0.6292 39. (0.00008) RY ( 5) O 2 s( 0.00%)p 1.00( 1.24%)d79.83( 98.76%) 40. (0.00005) RY ( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00004) RY ( 7) O 2 s( 82.38%)p 0.13( 10.31%)d 0.09( 7.31%) 42. (0.00001) RY ( 8) O 2 s( 9.91%)p 6.92( 68.51%)d 2.18( 21.59%) 43. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00( 1.13%)d87.77( 98.87%) 44. (0.00000) RY (10) O 2 s( 7.75%)p 0.25( 1.97%)d11.64( 90.27%) 45. (0.00096) RY ( 1) O 3 s( 97.41%)p 0.00( 0.30%)d 0.02( 2.29%) 0.0000 0.0048 0.9869 0.0115 -0.0223 0.0420 0.0129 -0.0243 0.0000 0.0000 -0.0655 0.0000 0.0000 0.0378 0.1309 46. (0.00091) RY ( 2) O 3 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.9933 0.0000 -0.1127 -0.0187 0.0000 0.0000 47. (0.00054) RY ( 3) O 3 s( 0.00%)p 1.00( 99.08%)d 0.01( 0.92%) 0.0000 0.0000 0.0000 0.0000 0.0055 0.4977 0.0096 0.8620 0.0000 0.0000 0.0479 0.0000 0.0000 0.0830 0.0000 48. (0.00011) RY ( 4) O 3 s( 2.54%)p 7.65( 19.45%)d30.69( 78.01%) 0.0000 0.0218 -0.0609 0.1457 -0.0563 0.3777 0.0325 -0.2181 0.0000 0.0000 0.5368 0.0000 0.0000 -0.3099 0.6292 49. (0.00008) RY ( 5) O 3 s( 0.00%)p 1.00( 1.24%)d79.83( 98.76%) 50. (0.00007) RY ( 6) O 3 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 51. (0.00004) RY ( 7) O 3 s( 82.38%)p 0.13( 10.31%)d 0.09( 7.31%) 52. (0.00001) RY ( 8) O 3 s( 9.91%)p 6.92( 68.51%)d 2.18( 21.59%) 53. (0.00000) RY ( 9) O 3 s( 7.75%)p 0.25( 1.97%)d11.64( 90.27%) 54. (0.00000) RY (10) O 3 s( 0.00%)p 1.00( 1.13%)d87.78( 98.87%) 55. (0.00096) RY ( 1) O 4 s( 97.41%)p 0.00( 0.30%)d 0.02( 2.29%) 0.0000 0.0048 0.9869 0.0115 0.0223 -0.0420 0.0129 -0.0243 0.0000 0.0000 0.0655 0.0000 0.0000 0.0378 0.1309 56. (0.00091) RY ( 2) O 4 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.9933 0.0000 0.1127 -0.0187 0.0000 0.0000 57. (0.00054) RY ( 3) O 4 s( 0.00%)p 1.00( 99.08%)d 0.01( 0.92%) 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.4977 0.0096 0.8620 0.0000 0.0000 -0.0479 0.0000 0.0000 0.0830 0.0000 58. (0.00011) RY ( 4) O 4 s( 2.54%)p 7.65( 19.45%)d30.69( 78.01%) 0.0000 0.0218 -0.0609 0.1457 0.0563 -0.3777 0.0325 -0.2181 0.0000 0.0000 -0.5368 0.0000 0.0000 -0.3099 0.6292 59. (0.00008) RY ( 5) O 4 s( 0.00%)p 1.00( 1.24%)d79.83( 98.76%) 60. (0.00007) RY ( 6) O 4 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 61. (0.00004) RY ( 7) O 4 s( 82.38%)p 0.13( 10.31%)d 0.09( 7.31%) 62. (0.00001) RY ( 8) O 4 s( 9.91%)p 6.92( 68.51%)d 2.18( 21.59%) 63. (0.00000) RY ( 9) O 4 s( 7.75%)p 0.25( 1.97%)d11.64( 90.27%) 64. (0.00000) RY (10) O 4 s( 0.00%)p 1.00( 1.13%)d87.78( 98.87%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [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 =============================================================================== 10. LP ( 2) O 2 -- -- 90.0 180.7 -- -- -- -- 12. LP ( 2) O 3 -- -- 90.0 239.3 -- -- -- -- 14. LP ( 2) O 4 -- -- 90.0 300.7 -- -- -- -- 15. BD ( 1) S 1- O 2 90.0 90.0 19.3 90.0 70.7 0.8 270.0 89.2 19. BD ( 1) O 3- O 4 90.0 180.0 0.8 146.4 89.3 0.8 33.6 89.3 20. BD*( 1) O 3- O 4 90.0 180.0 0.8 146.4 89.3 0.8 33.6 89.3 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) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 4:- O 3-: O 2 27.1/72.9 1.9810 20 10 25 26 10 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 9. LP ( 1) O 2 22. BD*( 2) S 1- O 2 0.72 0.99 0.024 9. LP ( 1) O 2 23. BD*( 1) S 1- O 3 1.78 0.99 0.038 9. LP ( 1) O 2 24. BD*( 1) S 1- O 4 1.78 0.99 0.038 9. LP ( 1) O 2 29. RY ( 5) S 1 0.51 1.53 0.025 9. LP ( 1) O 2 30. RY ( 6) S 1 1.83 1.21 0.042 10. LP ( 2) O 2 23. BD*( 1) S 1- O 3 17.54 0.59 0.091 10. LP ( 2) O 2 24. BD*( 1) S 1- O 4 17.54 0.59 0.091 10. LP ( 2) O 2 25. RY ( 1) S 1 12.08 1.24 0.109 10. LP ( 2) O 2 31. RY ( 7) S 1 1.97 0.81 0.036 10. LP ( 2) O 2 39. RY ( 5) O 2 1.21 2.25 0.047 11. LP ( 1) O 3 22. BD*( 2) S 1- O 2 1.78 0.99 0.038 11. LP ( 1) O 3 23. BD*( 1) S 1- O 3 0.72 0.99 0.024 11. LP ( 1) O 3 24. BD*( 1) S 1- O 4 1.78 0.99 0.038 11. LP ( 1) O 3 29. RY ( 5) S 1 0.51 1.53 0.025 11. LP ( 1) O 3 31. RY ( 7) S 1 1.38 1.21 0.036 12. LP ( 2) O 3 22. BD*( 2) S 1- O 2 17.54 0.59 0.091 12. LP ( 2) O 3 24. BD*( 1) S 1- O 4 17.54 0.59 0.091 12. LP ( 2) O 3 25. RY ( 1) S 1 3.02 1.24 0.055 12. LP ( 2) O 3 26. RY ( 2) S 1 9.06 1.24 0.095 12. LP ( 2) O 3 30. RY ( 6) S 1 1.48 0.81 0.031 12. LP ( 2) O 3 49. RY ( 5) O 3 1.21 2.25 0.047 13. LP ( 1) O 4 22. BD*( 2) S 1- O 2 1.78 0.99 0.038 13. LP ( 1) O 4 23. BD*( 1) S 1- O 3 1.78 0.99 0.038 13. LP ( 1) O 4 24. BD*( 1) S 1- O 4 0.72 0.99 0.024 13. LP ( 1) O 4 29. RY ( 5) S 1 0.51 1.53 0.025 13. LP ( 1) O 4 31. RY ( 7) S 1 1.38 1.21 0.036 14. LP ( 2) O 4 22. BD*( 2) S 1- O 2 17.54 0.59 0.091 14. LP ( 2) O 4 23. BD*( 1) S 1- O 3 17.54 0.59 0.091 14. LP ( 2) O 4 25. RY ( 1) S 1 3.02 1.24 0.055 14. LP ( 2) O 4 26. RY ( 2) S 1 9.06 1.24 0.095 14. LP ( 2) O 4 30. RY ( 6) S 1 1.48 0.81 0.031 14. LP ( 2) O 4 59. RY ( 5) O 4 1.21 2.25 0.047 15. BD ( 1) S 1- O 2 21. BD*( 1) S 1- O 2 8.27 0.29 0.044 16. BD ( 2) S 1- O 2 23. BD*( 1) S 1- O 3 4.68 1.14 0.065 16. BD ( 2) S 1- O 2 24. BD*( 1) S 1- O 4 4.68 1.14 0.065 16. BD ( 2) S 1- O 2 26. RY ( 2) S 1 1.27 1.79 0.043 16. BD ( 2) S 1- O 2 29. RY ( 5) S 1 0.61 1.68 0.029 17. BD ( 1) S 1- O 3 22. BD*( 2) S 1- O 2 4.68 1.14 0.065 17. BD ( 1) S 1- O 3 24. BD*( 1) S 1- O 4 4.68 1.14 0.065 17. BD ( 1) S 1- O 3 25. RY ( 1) S 1 0.96 1.79 0.037 17. BD ( 1) S 1- O 3 29. RY ( 5) S 1 0.61 1.68 0.029 18. BD ( 1) S 1- O 4 22. BD*( 2) S 1- O 2 4.68 1.14 0.065 18. BD ( 1) S 1- O 4 23. BD*( 1) S 1- O 3 4.68 1.14 0.065 18. BD ( 1) S 1- O 4 25. RY ( 1) S 1 0.96 1.79 0.037 18. BD ( 1) S 1- O 4 29. RY ( 5) S 1 0.61 1.68 0.029 19. BD ( 1) O 3- O 4 28. RY ( 4) S 1 22.37 1.11 0.141 19. BD ( 1) O 3- O 4 54. RY (10) O 3 0.57 2.27 0.032 19. BD ( 1) O 3- O 4 64. RY (10) O 4 0.57 2.27 0.032 20. BD*( 1) O 3- O 4 21. BD*( 1) S 1- O 2 197.04 0.16 0.157 20. BD*( 1) O 3- O 4 27. RY ( 3) S 1 14.84 1.04 0.111 20. BD*( 1) O 3- O 4 33. RY ( 9) S 1 1.10 0.61 0.023 20. BD*( 1) O 3- O 4 54. RY (10) O 3 0.80 2.23 0.038 20. BD*( 1) O 3- O 4 64. RY (10) O 4 0.80 2.23 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O3S) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -87.58800 2. CR ( 2) S 1 1.99999 -9.80448 3. CR ( 3) S 1 1.99997 -6.17389 4. CR ( 4) S 1 1.99997 -6.17389 5. CR ( 5) S 1 2.00000 -6.17656 6. CR ( 1) O 2 2.00000 -19.23845 7. CR ( 1) O 3 2.00000 -19.23845 8. CR ( 1) O 4 2.00000 -19.23845 9. LP ( 1) O 2 1.97469 -0.75889 30(v),23(v),24(v),22(g) 29(v) 10. LP ( 2) O 2 1.84396 -0.36082 23(v),24(v),25(v),31(v) 39(g) 11. LP ( 1) O 3 1.97469 -0.75889 22(v),24(v),31(v),23(g) 29(v) 12. LP ( 2) O 3 1.84396 -0.36082 22(v),24(v),26(v),25(v) 30(v),49(g) 13. LP ( 1) O 4 1.97469 -0.75889 22(v),23(v),31(v),24(g) 29(v) 14. LP ( 2) O 4 1.84396 -0.36082 22(v),23(v),26(v),25(v) 30(v),59(g) 15. BD ( 1) S 1- O 2 1.99906 -0.47460 21(g) 16. BD ( 2) S 1- O 2 1.97633 -0.90360 23(g),24(g),26(g),29(g) 17. BD ( 1) S 1- O 3 1.97633 -0.90360 22(g),24(g),25(g),29(g) 18. BD ( 1) S 1- O 4 1.97633 -0.90360 22(g),23(g),25(g),29(g) 19. BD ( 1) O 3- O 4 1.96907 -0.37762 28(v),54(g),64(g) 20. BD*( 1) O 3- O 4 1.30900 -0.34167 21(v),27(v),33(v),54(g) 64(g) ------ non-Lewis ---------------------------------- 21. BD*( 1) S 1- O 2 0.62934 -0.18398 22. BD*( 2) S 1- O 2 0.15322 0.23230 23. BD*( 1) S 1- O 3 0.15322 0.23230 24. BD*( 1) S 1- O 4 0.15322 0.23230 25. RY ( 1) S 1 0.06852 0.88215 26. RY ( 2) S 1 0.06852 0.88215 27. RY ( 3) S 1 0.05986 0.70083 28. RY ( 4) S 1 0.03088 0.73200 29. RY ( 5) S 1 0.00443 0.77242 30. RY ( 6) S 1 0.00442 0.44641 31. RY ( 7) S 1 0.00442 0.44641 32. RY ( 8) S 1 0.00000 0.88817 33. RY ( 9) S 1 0.00000 0.27282 34. RY (10) S 1 0.00000 3.02263 35. RY ( 1) O 2 0.00096 1.70661 36. RY ( 2) O 2 0.00080 0.92057 37. RY ( 3) O 2 0.00054 1.01780 38. RY ( 4) O 2 0.00011 1.89829 39. RY ( 5) O 2 0.00008 1.89048 40. RY ( 6) O 2 0.00005 1.73108 41. RY ( 7) O 2 0.00004 3.00420 42. RY ( 8) O 2 0.00001 1.84144 43. RY ( 9) O 2 0.00000 1.88881 44. RY (10) O 2 0.00000 1.79416 45. RY ( 1) O 3 0.00096 1.70661 46. RY ( 2) O 3 0.00091 0.92479 47. RY ( 3) O 3 0.00054 1.01780 48. RY ( 4) O 3 0.00011 1.89829 49. RY ( 5) O 3 0.00008 1.89048 50. RY ( 6) O 3 0.00007 1.72679 51. RY ( 7) O 3 0.00004 3.00420 52. RY ( 8) O 3 0.00001 1.84144 53. RY ( 9) O 3 0.00000 1.79416 54. RY (10) O 3 0.00000 1.88881 55. RY ( 1) O 4 0.00096 1.70661 56. RY ( 2) O 4 0.00091 0.92479 57. RY ( 3) O 4 0.00054 1.01780 58. RY ( 4) O 4 0.00011 1.89829 59. RY ( 5) O 4 0.00008 1.89048 60. RY ( 6) O 4 0.00007 1.72679 61. RY ( 7) O 4 0.00004 3.00420 62. RY ( 8) O 4 0.00001 1.84144 63. RY ( 9) O 4 0.00000 1.79416 64. RY (10) O 4 0.00000 1.88881 ------------------------------- Total Lewis 38.66198 ( 96.6550%) Valence non-Lewis 1.08900 ( 2.7225%) Rydberg non-Lewis 0.24901 ( 0.6225%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 3 2 4 2 END BOND D 1 2 S 1 3 S 1 4 D 3 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 932138 words of 99975592 available 0 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 3; restart with full density matrix 6 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 0 candidate reference structure(s) added by SR HBRES Initial loops searched 50 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Reference 1: rho*=1.33762, f(w)=0.84540 converged after 10 iterations Reference 2: rho*=1.33762, f(w)=0.84540 converged after 10 iterations Reference 3: rho*=1.33762, f(w)=0.84540 converged after 10 iterations Multi-ref( 3): D(W)=0.03170, F(W)=0.00000 did not converge after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.33333 1.33762 0.11302 0.84540 0.91691 0.91691 2 0.33333 1.33762 0.11302 0.84540 0.91691 0.91691 3 0.33333 1.33762 0.11302 0.84540 0.91691 0.91691 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. S 0 1 1 2 2. O 1 3 0 0 3. O 1 0 3 0 4. O 2 0 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 27.56 2*(2) 27.56 S 1- O 2, ( S 1- O 4), ( O 2), O 4 3*(2) 27.56 S 1- O 3, ( S 1- O 4), ( O 3), O 4 4 2.62 S 1- O 2, ( S 1- O 3), ( O 2), O 3 5 2.62 ( S 1- O 2), S 1- O 3, O 2, ( O 3) 6 2.62 S 1- O 2, S 1- O 3, ( S 1- O 4), ( S 1- O 4), ( O 2), ( O 3), O 4, O 4 7 1.31 ( S 1- O 2), S 1- O 4, O 2, ( O 4) 8 1.31 ( S 1- O 3), S 1- O 4, O 3, ( O 4) 9 1.31 ( S 1- O 2), S 1- O 3, S 1- O 3, ( S 1- O 4), O 2, ( O 3), ( O 3), O 4 10 1.31 S 1- O 3, S 1- O 3, ( S 1- O 4), ( S 1- O 4), ( O 3), ( O 3), O 4, O 4 11 1.31 S 1- O 2, S 1- O 2, ( S 1- O 3), ( S 1- O 4), ( O 2), ( O 2), O 3, O 4 12 1.31 S 1- O 2, S 1- O 2, ( S 1- O 4), ( S 1- O 4), ( O 2), ( O 2), O 4, O 4 13 0.18 ( S 1- O 2), ( S 1- O 4), S 1, O 4 14 0.18 ( S 1- O 3), ( S 1- O 4), S 1, O 4 15 0.18 ( S 1- O 4), ( S 1- O 4), S 1, O 4 16-27 1.08 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. S t 0.0161 1.3226 1.3226 1.3226 c --- 0.7781 0.7781 0.7781 i --- 0.5444 0.5444 0.5444 2. O t 1.3226 2.6720 0.0000 0.0000 c 0.7781 --- 0.0000 0.0000 i 0.5444 --- 0.0000 0.0000 3. O t 1.3226 0.0000 2.6720 0.0000 c 0.7781 0.0000 --- 0.0000 i 0.5444 0.0000 --- 0.0000 4. O t 1.3226 0.0000 0.0000 2.6720 c 0.7781 0.0000 0.0000 --- i 0.5444 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.9677 2.3344 1.6333 2. O 1.3226 0.7781 0.5444 3. O 1.3226 0.7781 0.5444 4. O 1.3226 0.7781 0.5444 $NRTSTR STR ! Wgt = 27.56% LONE 2 3 3 3 4 2 END BOND S 1 2 S 1 3 D 1 4 END END STR ! Wgt = 27.56% LONE 2 2 3 3 4 3 END BOND D 1 2 S 1 3 S 1 4 END END STR ! Wgt = 27.56% LONE 2 3 3 2 4 3 END BOND S 1 2 D 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1305711 words (9.96 MB) Maximum scratch memory used by G09NBO was 29196 words (0.22 MB) Read Unf file /scratch/webmo-13362/324205/Gau-13484.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SO3 NAtoms= 4 NBasis= 64 NBsUse= 64 ICharg= 0 Multip= 1 NE= 40 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -623.759192064 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\O3S1\ZDANOVSKAIA\23-Jan-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ SO3\\0,1\S\O,1,1.453256\O,1,1.453256334,2,119.9999924\O,1,1.453256334, 2,119.9999924,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-623.7 591921\RMSD=4.184e-09\Dipole=0.,0.,0.\Quadrupole=-1.5724809,3.1449618, -1.5724809,0.,0.,0.\PG=D03H [O(S1),3C2(O1)]\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 08:11:34 2019.