Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124452/Gau-2182.inp" -scrdir="/scratch/webmo-13362/124452/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2183. 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 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------------- #N MP2/6-311+G(2d,p) 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=4,6=6,7=112,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------- Sulfuric Acid ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 O 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.60206 B2 0.97232 B3 1.60205 B4 0.97232 B5 1.42852 B6 1.42852 A1 107.80782 A2 101.70918 A3 107.80781 A4 105.23192 A5 108.82906 D1 81.53821 D2 81.53821 D3 -165.0061 D4 -29.2034 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 1.602056 3 1 0 0.925736 0.000000 1.899416 4 8 0 0.230836 -1.551640 -0.325128 5 1 0 -0.627941 -2.001726 -0.252088 6 8 0 -1.331412 0.356599 -0.375311 7 8 0 1.180219 0.659694 -0.461050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.602056 0.000000 3 H 2.113000 0.972323 0.000000 4 O 1.602055 2.484936 2.799834 0.000000 5 H 2.113000 2.799834 3.324123 0.972323 0.000000 6 O 1.428524 2.410353 3.224325 2.466681 2.464093 7 O 1.428524 2.466682 2.464094 2.410353 3.224325 6 7 6 O 0.000000 7 O 2.531306 0.000000 Stoichiometry H2O4S Framework group C1[X(H2O4S)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000001 -0.163850 2 8 0 -1.049084 -0.665705 0.847505 3 1 0 -1.661794 0.029947 1.140878 4 8 0 1.049081 0.665690 0.847520 5 1 0 1.661789 -0.029967 1.140882 6 8 0 0.630801 -1.097248 -0.826280 7 8 0 -0.630798 1.097262 -0.826264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072840 4.9662822 4.7589500 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+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 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 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 **** 7 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 165 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 240 primitive gaussians, 165 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.9284379015 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.90D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=75480574. 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(RHF) = -698.200156961 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0009 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 155 NBasis= 155 NAE= 25 NBE= 25 NFC= 9 NFV= 0 NROrb= 146 NOA= 16 NOB= 16 NVA= 130 NVB= 130 **** Warning!!: The largest alpha MO coefficient is 0.13426162D+02 Fully in-core method, ICMem= 202172574. JobTyp=1 Pass 1 fully in-core, NPsUse= 12. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4000919524D-01 E2= -0.1432879564D+00 alpha-beta T2 = 0.1983652863D+00 E2= -0.7484516591D+00 beta-beta T2 = 0.4000919524D-01 E2= -0.1432879564D+00 ANorm= 0.1130656304D+01 E2 = -0.1035027572D+01 EUMP2 = -0.69923518453318D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -92.27765 -20.66139 -20.66137 -20.59523 -20.59521 Alpha occ. eigenvalues -- -9.24112 -6.92788 -6.92749 -6.92693 -1.57363 Alpha occ. eigenvalues -- -1.44063 -1.41656 -1.40211 -0.93184 -0.83630 Alpha occ. eigenvalues -- -0.75337 -0.73853 -0.70884 -0.65057 -0.63329 Alpha occ. eigenvalues -- -0.58201 -0.57133 -0.53553 -0.53309 -0.51377 Alpha virt. eigenvalues -- 0.05364 0.08227 0.10181 0.10383 0.17657 Alpha virt. eigenvalues -- 0.19759 0.20992 0.21424 0.25122 0.25323 Alpha virt. eigenvalues -- 0.25334 0.27139 0.28843 0.29054 0.31618 Alpha virt. eigenvalues -- 0.32343 0.32534 0.33046 0.34748 0.36409 Alpha virt. eigenvalues -- 0.36489 0.37302 0.38702 0.41789 0.45078 Alpha virt. eigenvalues -- 0.47028 0.48408 0.49881 0.51087 0.60069 Alpha virt. eigenvalues -- 0.64367 0.69207 0.73724 0.88437 0.95239 Alpha virt. eigenvalues -- 1.00216 1.01251 1.12467 1.14211 1.17540 Alpha virt. eigenvalues -- 1.19518 1.24402 1.30998 1.31099 1.33497 Alpha virt. eigenvalues -- 1.35097 1.39109 1.40150 1.40644 1.41223 Alpha virt. eigenvalues -- 1.49015 1.52913 1.55894 1.66358 1.69153 Alpha virt. eigenvalues -- 1.69224 1.70487 1.73187 1.74458 1.74471 Alpha virt. eigenvalues -- 1.79058 1.88114 1.90224 1.91534 1.98519 Alpha virt. eigenvalues -- 2.01105 2.03279 2.14117 2.15373 2.17377 Alpha virt. eigenvalues -- 2.21768 2.25474 2.30139 2.33853 2.43165 Alpha virt. eigenvalues -- 2.49032 2.53055 2.61374 2.63891 2.65504 Alpha virt. eigenvalues -- 2.78577 2.84505 2.89337 2.97134 3.00955 Alpha virt. eigenvalues -- 3.12818 3.17628 3.27989 3.30425 5.42315 Alpha virt. eigenvalues -- 5.47716 5.49226 5.52346 5.53106 5.54385 Alpha virt. eigenvalues -- 5.54692 5.64040 5.75978 5.88171 6.06723 Alpha virt. eigenvalues -- 6.08567 7.22518 7.24252 7.26338 7.26638 Alpha virt. eigenvalues -- 7.28420 7.29237 7.34820 7.37481 7.39202 Alpha virt. eigenvalues -- 7.44983 7.45284 7.48519 7.50131 7.56967 Alpha virt. eigenvalues -- 7.65846 7.70753 7.77158 7.77247 7.85645 Alpha virt. eigenvalues -- 7.89920 8.93386 18.43457 18.44736 18.60237 Alpha virt. eigenvalues -- 51.54759 51.54870 51.55464 51.62737 192.71418 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -92.27765 -20.66139 -20.66137 -20.59523 -20.59521 1 1 S 1S 0.41108 0.00000 0.00000 0.00000 0.00001 2 2S 0.65498 0.00000 0.00001 0.00000 0.00001 3 3S 0.01219 0.00000 0.00000 0.00000 0.00003 4 4S -0.00147 0.00000 -0.00011 0.00000 -0.00028 5 5S 0.00065 0.00000 0.00010 0.00000 0.00047 6 6S -0.00032 0.00000 0.00035 0.00000 0.00043 7 7S -0.00005 0.00000 -0.00045 0.00000 -0.00033 8 7PX 0.00000 -0.00003 0.00000 -0.00011 0.00000 9 7PY 0.00000 -0.00018 0.00000 0.00019 0.00000 10 7PZ 0.00000 0.00000 -0.00013 0.00000 0.00007 11 8PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 12 8PY 0.00000 -0.00001 0.00000 0.00001 0.00000 13 8PZ 0.00005 0.00000 -0.00001 0.00000 0.00001 14 9PX 0.00000 -0.00003 0.00000 -0.00005 0.00000 15 9PY 0.00000 -0.00001 0.00000 0.00008 0.00000 16 9PZ -0.00001 0.00000 -0.00003 0.00000 0.00005 17 10PX 0.00000 -0.00002 0.00000 0.00005 0.00000 18 10PY 0.00000 -0.00002 0.00000 -0.00009 0.00000 19 10PZ 0.00001 0.00000 -0.00001 0.00000 -0.00005 20 11PX 0.00000 0.00062 0.00000 0.00058 0.00000 21 11PY 0.00000 0.00034 0.00000 -0.00104 0.00000 22 11PZ -0.00007 0.00000 0.00058 0.00000 -0.00058 23 12PX 0.00000 -0.00056 0.00000 -0.00020 0.00000 24 12PY 0.00000 0.00010 0.00000 0.00050 0.00000 25 12PZ 0.00005 0.00000 -0.00045 0.00000 0.00055 26 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 27 13D+1 0.00000 0.00003 0.00000 -0.00005 0.00000 28 13D-1 0.00000 0.00002 0.00000 0.00008 0.00000 29 13D+2 0.00000 0.00000 0.00001 0.00000 -0.00004 30 13D-2 0.00000 0.00000 0.00003 0.00000 -0.00007 31 14D 0 -0.00002 0.00000 0.00009 0.00000 -0.00016 32 14D+1 0.00000 0.00031 0.00000 -0.00022 0.00000 33 14D-1 0.00000 0.00018 0.00000 0.00036 0.00000 34 14D+2 -0.00003 0.00000 0.00014 0.00000 -0.00020 35 14D-2 -0.00005 0.00000 0.00023 0.00000 -0.00032 36 2 O 1S 0.00000 -0.38810 0.39180 -0.00001 0.00014 37 2S 0.00000 -0.33193 0.33509 -0.00001 0.00012 38 2PX 0.00000 -0.00006 0.00006 0.00000 -0.00001 39 2PY 0.00000 -0.00114 0.00114 0.00000 -0.00001 40 2PZ 0.00000 0.00032 -0.00032 0.00000 0.00001 41 3S 0.00002 -0.00402 0.00402 0.00000 -0.00001 42 3PX 0.00000 -0.00004 0.00002 0.00000 0.00001 43 3PY 0.00000 0.00047 -0.00047 -0.00001 0.00001 44 3PZ 0.00000 -0.00009 0.00009 0.00000 -0.00001 45 4S -0.00002 0.00124 -0.00102 -0.00003 0.00013 46 4PX -0.00001 0.00006 -0.00008 -0.00006 0.00007 47 4PY -0.00001 0.00005 -0.00002 0.00009 0.00007 48 4PZ 0.00002 -0.00013 0.00001 0.00001 -0.00001 49 5S 0.00003 -0.00155 0.00090 0.00021 -0.00031 50 5PX -0.00001 -0.00007 0.00017 0.00005 -0.00021 51 5PY 0.00002 -0.00032 0.00000 0.00001 -0.00003 52 5PZ -0.00001 0.00012 -0.00007 -0.00001 0.00011 53 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 54 6D+1 -0.00001 0.00000 0.00000 -0.00001 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00001 0.00000 56 6D+2 0.00000 0.00001 -0.00001 0.00000 0.00000 57 6D-2 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 151 7D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 152 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 153 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 154 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 155 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 7D-1 0.00332 127 7D+2 0.00000 0.00360 128 7D-2 0.00000 0.00000 0.00316 129 7 O 1S 0.00000 0.00000 0.00000 0.63808 130 2S 0.00000 0.00000 0.00000 0.51424 0.52851 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.04768 -0.09303 135 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 136 3PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4S 0.00000 0.00001 0.00002 -0.02211 -0.03973 139 4PX 0.00000 0.00001 -0.00006 0.00000 0.00000 140 4PY 0.00000 -0.00006 -0.00017 0.00000 0.00000 141 4PZ -0.00011 0.00000 0.00000 0.00000 0.00000 142 5S 0.00000 -0.00001 -0.00005 0.00145 0.00246 143 5PX 0.00000 -0.00007 0.00000 0.00000 0.00000 144 5PY 0.00000 0.00000 -0.00004 0.00000 0.00000 145 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 146 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 147 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 148 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 149 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 150 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 151 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 152 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 153 7D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 154 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 155 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 131 132 133 134 135 131 2PX 0.13434 132 2PY 0.00000 0.11998 133 2PZ 0.00000 0.00000 0.13466 134 3S 0.00000 0.00000 0.00000 0.67335 135 3PX 0.12941 0.00000 0.00000 0.00000 0.33314 136 3PY 0.00000 0.11646 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.12971 0.00000 0.00000 138 4S 0.00000 0.00000 0.00000 0.49971 0.00000 139 4PX 0.03706 0.00000 0.00000 0.00000 0.18494 140 4PY 0.00000 0.02985 0.00000 0.00000 0.00000 141 4PZ 0.00000 0.00000 0.03658 0.00000 0.00000 142 5S 0.00000 0.00000 0.00000 -0.03506 0.00000 143 5PX 0.00030 0.00000 0.00000 0.00000 0.00180 144 5PY 0.00000 0.00026 0.00000 0.00000 0.00000 145 5PZ 0.00000 0.00000 0.00026 0.00000 0.00000 146 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 147 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 148 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 149 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 150 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 151 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 152 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 153 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 154 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 155 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 3PY 0.30258 137 3PZ 0.00000 0.33391 138 4S 0.00000 0.00000 0.68637 139 4PX 0.00000 0.00000 0.00000 0.26823 140 4PY 0.15051 0.00000 0.00000 0.00000 0.19978 141 4PZ 0.00000 0.18279 0.00000 0.00000 0.00000 142 5S 0.00000 0.00000 -0.05685 0.00000 0.00000 143 5PX 0.00000 0.00000 0.00000 0.00457 0.00000 144 5PY 0.00134 0.00000 0.00000 0.00000 0.00352 145 5PZ 0.00000 0.00154 0.00000 0.00000 0.00000 146 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 147 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 148 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 149 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 150 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 151 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 152 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 153 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 154 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 155 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 4PZ 0.26398 142 5S 0.00000 0.11260 143 5PX 0.00000 0.00000 0.00337 144 5PY 0.00000 0.00000 0.00000 0.00663 145 5PZ 0.00400 0.00000 0.00000 0.00000 0.00489 146 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 147 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 148 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 149 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 150 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 151 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 152 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 153 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 154 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 155 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 6D 0 0.00007 147 6D+1 0.00000 0.00008 148 6D-1 0.00000 0.00000 0.00017 149 6D+2 0.00000 0.00000 0.00000 0.00010 150 6D-2 0.00000 0.00000 0.00000 0.00000 0.00015 151 7D 0 0.00017 0.00000 0.00000 0.00000 0.00000 152 7D+1 0.00000 0.00013 0.00000 0.00000 0.00000 153 7D-1 0.00000 0.00000 0.00028 0.00000 0.00000 154 7D+2 0.00000 0.00000 0.00000 0.00025 0.00000 155 7D-2 0.00000 0.00000 0.00000 0.00000 0.00028 151 152 153 154 155 151 7D 0 0.00280 152 7D+1 0.00000 0.00167 153 7D-1 0.00000 0.00000 0.00332 154 7D+2 0.00000 0.00000 0.00000 0.00360 155 7D-2 0.00000 0.00000 0.00000 0.00000 0.00316 Gross orbital populations: 1 1 1 S 1S 0.77457 2 2S 1.19289 3 3S 0.94251 4 4S 1.04696 5 5S 0.98292 6 6S -0.17984 7 7S 0.00454 8 7PX 0.03132 9 7PY 0.02777 10 7PZ 0.03022 11 8PX 0.61147 12 8PY 0.61483 13 8PZ 0.61158 14 9PX 1.35483 15 9PY 1.35295 16 9PZ 1.35477 17 10PX 0.28145 18 10PY 0.32651 19 10PZ 0.28480 20 11PX 0.48613 21 11PY 0.42042 22 11PZ 0.47480 23 12PX 0.05119 24 12PY 0.16613 25 12PZ 0.09138 26 13D 0 0.02625 27 13D+1 0.04646 28 13D-1 0.04669 29 13D+2 0.03547 30 13D-2 0.04674 31 14D 0 0.18376 32 14D+1 0.14853 33 14D-1 0.14989 34 14D+2 0.19840 35 14D-2 0.17223 36 2 O 1S 1.08360 37 2S 0.91218 38 2PX 0.28968 39 2PY 0.31139 40 2PZ 0.32075 41 3S 0.98047 42 3PX 0.68093 43 3PY 0.71154 44 3PZ 0.73525 45 4S 0.90190 46 4PX 0.50033 47 4PY 0.51877 48 4PZ 0.57439 49 5S -0.09179 50 5PX 0.02108 51 5PY 0.00854 52 5PZ 0.01328 53 6D 0 0.00030 54 6D+1 0.00030 55 6D-1 0.00052 56 6D+2 0.00021 57 6D-2 0.00103 58 7D 0 0.00372 59 7D+1 0.00458 60 7D-1 0.00719 61 7D+2 0.00263 62 7D-2 0.01065 63 3 H 1S 0.24657 64 2S 0.33738 65 3S 0.03061 66 4PX 0.02435 67 4PY 0.02273 68 4PZ 0.01674 69 4 O 1S 1.08360 70 2S 0.91218 71 2PX 0.28968 72 2PY 0.31139 73 2PZ 0.32075 74 3S 0.98047 75 3PX 0.68093 76 3PY 0.71154 77 3PZ 0.73525 78 4S 0.90190 79 4PX 0.50034 80 4PY 0.51877 81 4PZ 0.57439 82 5S -0.09179 83 5PX 0.02108 84 5PY 0.00854 85 5PZ 0.01328 86 6D 0 0.00030 87 6D+1 0.00030 88 6D-1 0.00052 89 6D+2 0.00021 90 6D-2 0.00103 91 7D 0 0.00372 92 7D+1 0.00458 93 7D-1 0.00719 94 7D+2 0.00263 95 7D-2 0.01065 96 5 H 1S 0.24657 97 2S 0.33738 98 3S 0.03061 99 4PX 0.02435 100 4PY 0.02273 101 4PZ 0.01674 102 6 O 1S 1.08373 103 2S 0.91203 104 2PX 0.31248 105 2PY 0.28417 106 2PZ 0.31330 107 3S 0.99749 108 3PX 0.71664 109 3PY 0.67406 110 3PZ 0.71853 111 4S 1.00283 112 4PX 0.57411 113 4PY 0.48423 114 4PZ 0.56301 115 5S -0.09235 116 5PX 0.00255 117 5PY 0.01526 118 5PZ 0.01304 119 6D 0 0.00041 120 6D+1 0.00042 121 6D-1 0.00094 122 6D+2 0.00063 123 6D-2 0.00087 124 7D 0 0.00811 125 7D+1 0.00431 126 7D-1 0.01031 127 7D+2 0.01056 128 7D-2 0.01079 129 7 O 1S 1.08373 130 2S 0.91203 131 2PX 0.31248 132 2PY 0.28416 133 2PZ 0.31330 134 3S 0.99749 135 3PX 0.71664 136 3PY 0.67406 137 3PZ 0.71853 138 4S 1.00283 139 4PX 0.57411 140 4PY 0.48423 141 4PZ 0.56301 142 5S -0.09235 143 5PX 0.00255 144 5PY 0.01526 145 5PZ 0.01304 146 6D 0 0.00041 147 6D+1 0.00042 148 6D-1 0.00094 149 6D+2 0.00063 150 6D-2 0.00087 151 7D 0 0.00811 152 7D+1 0.00431 153 7D-1 0.01031 154 7D+2 0.01056 155 7D-2 0.01079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.962703 0.209231 0.022445 0.209231 0.022445 0.482721 2 O 0.209231 7.986108 0.285206 0.064412 -0.009066 -0.024189 3 H 0.022445 0.285206 0.384196 -0.009066 0.000595 0.004618 4 O 0.209231 0.064412 -0.009066 7.986108 0.285205 -0.008275 5 H 0.022445 -0.009066 0.000595 0.285205 0.384196 -0.009620 6 O 0.482721 -0.024189 0.004618 -0.008275 -0.009620 8.238343 7 O 0.482721 -0.008275 -0.009620 -0.024189 0.004618 -0.061145 7 1 S 0.482721 2 O -0.008275 3 H -0.009620 4 O -0.024189 5 H 0.004618 6 O -0.061145 7 O 8.238343 Mulliken charges: 1 1 S 1.608504 2 O -0.503426 3 H 0.321627 4 O -0.503426 5 H 0.321627 6 O -0.622453 7 O -0.622452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.608504 2 O -0.181800 4 O -0.181799 6 O -0.622453 7 O -0.622452 Electronic spatial extent (au): = 368.2031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.4801 Tot= 3.4801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9810 YY= -41.0042 ZZ= -34.7437 XY= -0.6585 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9286 YY= -6.0946 ZZ= 0.1659 XY= -0.6585 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0001 ZZZ= 7.0917 XYY= 0.0001 XXY= -0.0001 XXZ= 12.0896 XZZ= -0.0001 YZZ= 0.0000 YYZ= 2.8389 XYZ= -5.9067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.8521 YYYY= -147.3403 ZZZZ= -130.6991 XXXY= -4.1182 XXXZ= -0.0001 YYYX= 0.8692 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -51.6427 XXZZ= -32.7889 YYZZ= -49.7374 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= -1.2159 N-N= 2.879284379015D+02 E-N=-2.232552133456D+03 KE= 6.975662984733D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -92.277646 121.175397 2 O -20.661393 29.201041 3 O -20.661371 29.201387 4 O -20.595230 29.202936 5 O -20.595207 29.203158 6 O -9.241125 18.734497 7 O -6.927885 17.613099 8 O -6.927487 17.617259 9 O -6.926933 17.625472 10 O -1.573634 2.561849 11 O -1.440634 2.746329 12 O -1.416558 2.866295 13 O -1.402111 2.940555 14 O -0.931841 2.626780 15 O -0.836298 2.040078 16 O -0.753374 2.485945 17 O -0.738534 2.337959 18 O -0.708838 2.173064 19 O -0.650569 2.568860 20 O -0.633288 2.178083 21 O -0.582008 2.358183 22 O -0.571329 2.226333 23 O -0.535527 2.401532 24 O -0.533089 2.318850 25 O -0.513771 2.378206 26 V 0.053638 0.351718 27 V 0.082270 0.267899 28 V 0.101806 0.200832 29 V 0.103830 0.182203 30 V 0.176570 0.712134 31 V 0.197587 0.858746 32 V 0.209923 0.715889 33 V 0.214240 0.925783 34 V 0.251221 1.029840 35 V 0.253233 0.607785 36 V 0.253337 2.275719 37 V 0.271388 1.218193 38 V 0.288430 0.637589 39 V 0.290536 1.319736 40 V 0.316175 0.832716 41 V 0.323426 0.966161 42 V 0.325337 1.115975 43 V 0.330459 0.511585 44 V 0.347485 1.122844 45 V 0.364088 0.624937 46 V 0.364885 1.098732 47 V 0.373021 0.623424 48 V 0.387016 1.359123 49 V 0.417885 0.922114 50 V 0.450783 1.227618 51 V 0.470282 1.019566 52 V 0.484081 1.299529 53 V 0.498814 1.203215 54 V 0.510874 1.134967 55 V 0.600693 1.577735 56 V 0.643668 2.130664 57 V 0.692065 1.830985 58 V 0.737240 2.208249 59 V 0.884366 2.355575 60 V 0.952392 2.398934 61 V 1.002156 2.318451 62 V 1.012506 2.217200 63 V 1.124668 2.606368 64 V 1.142110 2.382684 65 V 1.175395 2.584123 66 V 1.195183 2.458740 67 V 1.244017 2.615309 68 V 1.309980 2.662191 69 V 1.310989 2.718026 70 V 1.334970 2.609858 71 V 1.350969 2.615387 72 V 1.391090 3.101942 73 V 1.401502 2.938000 74 V 1.406439 2.152588 75 V 1.412230 3.161880 76 V 1.490146 3.006328 77 V 1.529134 2.506556 78 V 1.558935 2.585315 79 V 1.663585 3.198230 80 V 1.691530 3.084808 81 V 1.692244 3.616913 82 V 1.704871 3.434014 83 V 1.731865 3.320169 84 V 1.744578 3.533754 85 V 1.744711 2.469333 86 V 1.790584 3.083200 87 V 1.881141 4.144528 88 V 1.902235 3.037085 89 V 1.915338 3.111095 90 V 1.985187 3.741332 91 V 2.011046 3.301655 92 V 2.032785 4.604362 93 V 2.141168 3.696945 94 V 2.153732 3.226998 95 V 2.173766 4.261102 96 V 2.217678 3.576859 97 V 2.254745 3.050076 98 V 2.301388 4.466304 99 V 2.338531 3.774363 100 V 2.431653 4.094050 101 V 2.490316 3.410831 102 V 2.530554 4.246214 103 V 2.613742 4.066954 104 V 2.638909 4.347821 105 V 2.655038 4.266169 106 V 2.785766 4.312683 107 V 2.845054 4.252285 108 V 2.893370 4.376118 109 V 2.971343 4.391560 110 V 3.009552 4.461996 111 V 3.128182 5.304073 112 V 3.176283 5.384186 113 V 3.279887 5.307434 114 V 3.304254 4.971895 115 V 5.423154 11.927463 116 V 5.477163 12.168065 117 V 5.492262 11.981627 118 V 5.523462 11.984031 119 V 5.531064 11.974365 120 V 5.543855 11.978286 121 V 5.546916 12.145043 122 V 5.640395 12.068658 123 V 5.759783 12.401249 124 V 5.881714 12.461073 125 V 6.067232 12.305892 126 V 6.085669 12.340126 127 V 7.225178 10.152796 128 V 7.242523 10.183965 129 V 7.263384 10.228612 130 V 7.266379 10.265862 131 V 7.284202 10.232113 132 V 7.292369 10.241283 133 V 7.348202 10.289462 134 V 7.374812 10.365716 135 V 7.392021 10.361898 136 V 7.449825 10.594781 137 V 7.452843 10.471462 138 V 7.485192 10.455688 139 V 7.501314 10.485160 140 V 7.569665 10.531106 141 V 7.658457 11.125256 142 V 7.707529 10.793289 143 V 7.771581 10.789115 144 V 7.772473 10.782168 145 V 7.856451 10.843391 146 V 7.899201 10.885977 147 V 8.933861 29.662835 148 V 18.434571 56.103594 149 V 18.447361 56.108236 150 V 18.602375 56.206441 151 V 51.547594 123.800648 152 V 51.548698 123.797767 153 V 51.554637 123.816416 154 V 51.627371 123.804045 155 V 192.714182 487.999343 Total kinetic energy from orbitals= 6.975662984733D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124452/Gau-2183.EIn" output file "/scratch/webmo-13362/124452/Gau-2183.EOu" message file "/scratch/webmo-13362/124452/Gau-2183.EMs" fchk file "/scratch/webmo-13362/124452/Gau-2183.EFC" mat. el file "/scratch/webmo-13362/124452/Gau-2183.EUF" Writing Wrt12E file "/scratch/webmo-13362/124452/Gau-2183.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 12090 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 1996-2016 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: Sulfuric Acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy ------------------------------------------ 1 S 1 s Cor( 1s) 2.00000 2 S 1 s Cor( 2s) 1.99999 3 S 1 s Val( 3s) 0.90649 4 S 1 s Ryd( 4s) 0.00238 5 S 1 s Ryd( 5s) 0.00009 6 S 1 s Ryd( 6s) 0.00003 7 S 1 s Ryd( 7s) 0.00000 8 S 1 px Cor( 2p) 2.00000 9 S 1 px Val( 3p) 0.70889 10 S 1 px Ryd( 4p) 0.00695 11 S 1 px Ryd( 5p) 0.00016 12 S 1 px Ryd( 6p) 0.00004 13 S 1 px Ryd( 7p) 0.00001 14 S 1 py Cor( 2p) 2.00000 15 S 1 py Val( 3p) 0.68752 16 S 1 py Ryd( 4p) 0.01478 17 S 1 py Ryd( 5p) 0.00016 18 S 1 py Ryd( 6p) 0.00014 19 S 1 py Ryd( 7p) 0.00001 20 S 1 pz Cor( 2p) 2.00000 21 S 1 pz Val( 3p) 0.70372 22 S 1 pz Ryd( 4p) 0.00833 23 S 1 pz Ryd( 5p) 0.00009 24 S 1 pz Ryd( 6p) 0.00001 25 S 1 pz Ryd( 7p) 0.00001 26 S 1 dxy Ryd( 3d) 0.03760 27 S 1 dxy Ryd( 4d) 0.00028 28 S 1 dxz Ryd( 3d) 0.04390 29 S 1 dxz Ryd( 4d) 0.00018 30 S 1 dyz Ryd( 3d) 0.03597 31 S 1 dyz Ryd( 4d) 0.00044 32 S 1 dx2y2 Ryd( 3d) 0.03912 33 S 1 dx2y2 Ryd( 4d) 0.00019 34 S 1 dz2 Ryd( 3d) 0.03047 35 S 1 dz2 Ryd( 4d) 0.00039 36 O 2 s Cor( 1s) 2.00000 37 O 2 s Val( 2s) 1.76776 38 O 2 s Ryd( 3s) 0.00100 39 O 2 s Ryd( 4s) 0.00018 40 O 2 s Ryd( 5s) 0.00000 41 O 2 px Val( 2p) 1.62704 42 O 2 px Ryd( 3p) 0.00120 43 O 2 px Ryd( 4p) 0.00019 44 O 2 px Ryd( 5p) 0.00001 45 O 2 py Val( 2p) 1.72972 46 O 2 py Ryd( 3p) 0.00083 47 O 2 py Ryd( 4p) 0.00037 48 O 2 py Ryd( 5p) 0.00001 49 O 2 pz Val( 2p) 1.75395 50 O 2 pz Ryd( 3p) 0.00084 51 O 2 pz Ryd( 4p) 0.00022 52 O 2 pz Ryd( 5p) 0.00002 53 O 2 dxy Ryd( 3d) 0.00901 54 O 2 dxy Ryd( 4d) 0.00001 55 O 2 dxz Ryd( 3d) 0.00441 56 O 2 dxz Ryd( 4d) 0.00002 57 O 2 dyz Ryd( 3d) 0.00621 58 O 2 dyz Ryd( 4d) 0.00001 59 O 2 dx2y2 Ryd( 3d) 0.00377 60 O 2 dx2y2 Ryd( 4d) 0.00000 61 O 2 dz2 Ryd( 3d) 0.00361 62 O 2 dz2 Ryd( 4d) 0.00001 63 H 3 s Val( 1s) 0.47923 64 H 3 s Ryd( 2s) 0.00052 65 H 3 s Ryd( 3s) 0.00023 66 H 3 px Ryd( 2p) 0.00067 67 H 3 py Ryd( 2p) 0.00056 68 H 3 pz Ryd( 2p) 0.00051 69 O 4 s Cor( 1s) 2.00000 70 O 4 s Val( 2s) 1.76776 71 O 4 s Ryd( 3s) 0.00100 72 O 4 s Ryd( 4s) 0.00018 73 O 4 s Ryd( 5s) 0.00000 74 O 4 px Val( 2p) 1.62704 75 O 4 px Ryd( 3p) 0.00120 76 O 4 px Ryd( 4p) 0.00019 77 O 4 px Ryd( 5p) 0.00001 78 O 4 py Val( 2p) 1.72972 79 O 4 py Ryd( 3p) 0.00083 80 O 4 py Ryd( 4p) 0.00037 81 O 4 py Ryd( 5p) 0.00001 82 O 4 pz Val( 2p) 1.75395 83 O 4 pz Ryd( 3p) 0.00084 84 O 4 pz Ryd( 4p) 0.00022 85 O 4 pz Ryd( 5p) 0.00002 86 O 4 dxy Ryd( 3d) 0.00901 87 O 4 dxy Ryd( 4d) 0.00001 88 O 4 dxz Ryd( 3d) 0.00441 89 O 4 dxz Ryd( 4d) 0.00002 90 O 4 dyz Ryd( 3d) 0.00621 91 O 4 dyz Ryd( 4d) 0.00001 92 O 4 dx2y2 Ryd( 3d) 0.00377 93 O 4 dx2y2 Ryd( 4d) 0.00000 94 O 4 dz2 Ryd( 3d) 0.00361 95 O 4 dz2 Ryd( 4d) 0.00001 96 H 5 s Val( 1s) 0.47922 97 H 5 s Ryd( 2s) 0.00052 98 H 5 s Ryd( 3s) 0.00023 99 H 5 px Ryd( 2p) 0.00067 100 H 5 py Ryd( 2p) 0.00056 101 H 5 pz Ryd( 2p) 0.00051 102 O 6 s Cor( 1s) 2.00000 103 O 6 s Val( 2s) 1.81164 104 O 6 s Ryd( 3s) 0.00085 105 O 6 s Ryd( 4s) 0.00014 106 O 6 s Ryd( 5s) 0.00001 107 O 6 px Val( 2p) 1.75398 108 O 6 px Ryd( 3p) 0.00065 109 O 6 px Ryd( 4p) 0.00018 110 O 6 px Ryd( 5p) 0.00002 111 O 6 py Val( 2p) 1.63111 112 O 6 py Ryd( 3p) 0.00063 113 O 6 py Ryd( 4p) 0.00022 114 O 6 py Ryd( 5p) 0.00004 115 O 6 pz Val( 2p) 1.74926 116 O 6 pz Ryd( 3p) 0.00072 117 O 6 pz Ryd( 4p) 0.00018 118 O 6 pz Ryd( 5p) 0.00001 119 O 6 dxy Ryd( 3d) 0.01052 120 O 6 dxy Ryd( 4d) 0.00001 121 O 6 dxz Ryd( 3d) 0.00565 122 O 6 dxz Ryd( 4d) 0.00001 123 O 6 dyz Ryd( 3d) 0.01146 124 O 6 dyz Ryd( 4d) 0.00001 125 O 6 dx2y2 Ryd( 3d) 0.00936 126 O 6 dx2y2 Ryd( 4d) 0.00001 127 O 6 dz2 Ryd( 3d) 0.00707 128 O 6 dz2 Ryd( 4d) 0.00001 129 O 7 s Cor( 1s) 2.00000 130 O 7 s Val( 2s) 1.81164 131 O 7 s Ryd( 3s) 0.00085 132 O 7 s Ryd( 4s) 0.00014 133 O 7 s Ryd( 5s) 0.00001 134 O 7 px Val( 2p) 1.75398 135 O 7 px Ryd( 3p) 0.00065 136 O 7 px Ryd( 4p) 0.00018 137 O 7 px Ryd( 5p) 0.00002 138 O 7 py Val( 2p) 1.63110 139 O 7 py Ryd( 3p) 0.00063 140 O 7 py Ryd( 4p) 0.00022 141 O 7 py Ryd( 5p) 0.00004 142 O 7 pz Val( 2p) 1.74926 143 O 7 pz Ryd( 3p) 0.00072 144 O 7 pz Ryd( 4p) 0.00018 145 O 7 pz Ryd( 5p) 0.00001 146 O 7 dxy Ryd( 3d) 0.01052 147 O 7 dxy Ryd( 4d) 0.00001 148 O 7 dxz Ryd( 3d) 0.00565 149 O 7 dxz Ryd( 4d) 0.00001 150 O 7 dyz Ryd( 3d) 0.01146 151 O 7 dyz Ryd( 4d) 0.00001 152 O 7 dx2y2 Ryd( 3d) 0.00936 153 O 7 dx2y2 Ryd( 4d) 0.00001 154 O 7 dz2 Ryd( 3d) 0.00707 155 O 7 dz2 Ryd( 4d) 0.00001 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.77168 9.99999 3.00662 0.22171 13.22832 O 2 -0.91041 2.00000 6.87847 0.03194 8.91041 H 3 0.51830 0.00000 0.47923 0.00248 0.48170 O 4 -0.91041 2.00000 6.87847 0.03194 8.91041 H 5 0.51830 0.00000 0.47922 0.00248 0.48170 O 6 -0.99373 2.00000 6.94598 0.04775 8.99373 O 7 -0.99373 2.00000 6.94598 0.04775 8.99373 ==================================================================== * Total * 0.00000 17.99998 31.61398 0.38605 50.00000 Natural Population --------------------------------------------------------- Core 17.99998 ( 99.9999% of 18) Valence 31.61398 ( 98.7937% of 32) Natural Minimal Basis 49.61395 ( 99.2279% of 50) Natural Rydberg Basis 0.38605 ( 0.7721% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 0.91)3p( 2.10)3d( 0.19)4p( 0.03) O 2 [core]2s( 1.77)2p( 5.11)3d( 0.03) H 3 1s( 0.48) O 4 [core]2s( 1.77)2p( 5.11)3d( 0.03) H 5 1s( 0.48) O 6 [core]2s( 1.81)2p( 5.13)3d( 0.04) O 7 [core]2s( 1.81)2p( 5.13)3d( 0.04) Fock matrix unavailable for this density; can't print NAO Fock matrix 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 45.90226 4.09774 9 4 0 12 6 8 2 2 1.82 49.05381 0.94619 9 6 0 10 0 4 3 2 1.59 49.05381 0.94619 9 6 0 10 0 4 4 2 1.55 49.05381 0.94619 9 6 0 10 0 4 5 2 1.52 48.00329 1.99671 9 4 0 12 0 6 6 2 1.51 48.00329 1.99671 9 4 0 12 0 6 7 2 1.44 47.07831 2.92169 9 2 0 14 0 6 8 2 1.40 47.07831 2.92169 9 2 0 14 0 6 9 2 1.82 49.05381 0.94619 9 6 0 10 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99998 (100.000% of 18) Valence Lewis 31.05383 ( 97.043% of 32) ================== ============================= Total Lewis 49.05381 ( 98.108% of 50) ----------------------------------------------------- Valence non-Lewis 0.67245 ( 1.345% of 50) Rydberg non-Lewis 0.27374 ( 0.547% of 50) ================== ============================= Total non-Lewis 0.94619 ( 1.892% of 50) ------------------------------------------------------- (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 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 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. (2.00000) 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 0.0000 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 4. (2.00000) 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 0.0000 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 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 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 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 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 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 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 6 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 9. (2.00000) CR ( 1) O 7 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 10. (1.98266) LP ( 1) O 2 s( 54.29%)p 0.84( 45.58%)d 0.00( 0.13%) 0.0000 0.7368 -0.0068 0.0011 0.0002 0.0357 0.0005 -0.0017 0.0001 -0.6470 0.0019 -0.0063 -0.0015 0.1893 -0.0002 0.0023 0.0005 -0.0038 0.0003 -0.0034 0.0009 0.0165 0.0000 0.0298 -0.0004 0.0113 0.0002 11. (1.94985) LP ( 2) O 2 s( 0.12%)p99.99( 99.63%)d 2.24( 0.26%) 0.0000 0.0339 0.0007 -0.0008 -0.0001 -0.6022 -0.0059 -0.0007 -0.0010 -0.2185 -0.0012 -0.0008 -0.0003 -0.7654 -0.0077 -0.0009 0.0000 -0.0296 0.0003 0.0017 0.0003 -0.0297 0.0001 0.0027 0.0002 0.0285 -0.0005 12. (1.98265) LP ( 1) O 4 s( 54.29%)p 0.84( 45.58%)d 0.00( 0.13%) 0.0000 0.7368 -0.0068 0.0011 0.0002 -0.0357 -0.0005 0.0017 -0.0001 0.6470 -0.0019 0.0063 0.0015 0.1893 -0.0002 0.0023 0.0005 -0.0038 0.0003 0.0034 -0.0009 -0.0165 0.0000 0.0298 -0.0004 0.0113 0.0002 13. (1.94985) LP ( 2) O 4 s( 0.12%)p99.99( 99.63%)d 2.24( 0.26%) 0.0000 0.0339 0.0007 -0.0008 -0.0001 0.6022 0.0059 0.0007 0.0010 0.2185 0.0012 0.0008 0.0003 -0.7654 -0.0077 -0.0009 0.0000 -0.0296 0.0003 -0.0017 -0.0003 0.0297 -0.0001 0.0027 0.0002 0.0285 -0.0005 14. (1.98476) LP ( 1) O 6 s( 72.79%)p 0.37( 27.12%)d 0.00( 0.10%) 0.0000 0.8531 0.0079 0.0004 0.0000 0.2309 -0.0027 0.0032 0.0014 -0.3868 0.0076 -0.0062 -0.0028 -0.2608 0.0051 -0.0046 -0.0013 0.0171 0.0004 0.0121 0.0001 -0.0200 -0.0003 0.0101 0.0002 0.0036 0.0001 15. (1.82621) LP ( 2) O 6 s( 0.01%)p99.99( 99.35%)d46.06( 0.64%) 0.0000 0.0115 -0.0024 -0.0006 0.0005 -0.7638 -0.0046 0.0013 0.0002 -0.5933 -0.0033 -0.0009 -0.0002 0.2409 0.0006 -0.0004 -0.0002 -0.0284 0.0003 -0.0369 0.0004 -0.0073 0.0001 0.0621 -0.0002 0.0176 -0.0002 16. (1.82494) LP ( 3) O 6 s( 0.03%)p99.99( 99.35%)d21.16( 0.62%) 0.0000 0.0170 0.0006 0.0015 0.0007 0.4645 0.0048 0.0003 -0.0001 -0.2547 -0.0025 -0.0012 0.0001 0.8443 0.0045 -0.0010 0.0003 0.0349 0.0000 -0.0096 -0.0002 0.0401 -0.0001 -0.0007 -0.0001 0.0572 -0.0005 17. (1.98476) LP ( 1) O 7 s( 72.79%)p 0.37( 27.12%)d 0.00( 0.10%) 0.0000 0.8531 0.0079 0.0004 0.0000 -0.2309 0.0027 -0.0032 -0.0014 0.3869 -0.0076 0.0062 0.0028 -0.2608 0.0051 -0.0046 -0.0013 0.0171 0.0004 -0.0121 -0.0001 0.0200 0.0003 0.0101 0.0002 0.0036 0.0001 18. (1.82621) LP ( 2) O 7 s( 0.01%)p99.99( 99.35%)d46.05( 0.64%) 0.0000 0.0115 -0.0024 -0.0006 0.0005 0.7638 0.0046 -0.0013 -0.0002 0.5933 0.0033 0.0009 0.0002 0.2410 0.0006 -0.0004 -0.0002 -0.0284 0.0003 0.0369 -0.0004 0.0073 -0.0001 0.0621 -0.0002 0.0176 -0.0002 19. (1.82494) LP ( 3) O 7 s( 0.03%)p99.99( 99.35%)d21.16( 0.62%) 0.0000 0.0170 0.0006 0.0015 0.0007 -0.4645 -0.0048 -0.0003 0.0001 0.2547 0.0025 0.0012 -0.0001 0.8443 0.0045 -0.0010 0.0003 0.0349 0.0000 0.0096 0.0002 -0.0401 0.0001 -0.0007 -0.0001 0.0572 -0.0005 20. (1.98197) BD ( 1) S 1- O 2 ( 29.55%) 0.5436* S 1 s( 20.32%)p 3.74( 76.08%)d 0.18( 3.59%) 0.0000 0.0000 0.4504 -0.0194 0.0025 -0.0007 0.0002 0.0000 -0.6009 -0.0114 -0.0039 -0.0024 -0.0017 0.0000 -0.3352 -0.0243 0.0069 -0.0028 -0.0005 0.0000 0.5351 0.0157 -0.0040 0.0015 0.0006 0.0782 0.0060 -0.1431 -0.0063 -0.0718 -0.0071 0.0539 -0.0010 0.0332 -0.0062 ( 70.45%) 0.8394* O 2 s( 21.22%)p 3.68( 78.07%)d 0.03( 0.72%) 0.0000 0.4604 0.0148 -0.0025 -0.0003 0.5730 -0.0040 -0.0053 -0.0014 0.3958 0.0076 -0.0095 0.0001 -0.5435 0.0021 0.0057 0.0022 0.0474 0.0017 -0.0515 0.0007 -0.0476 -0.0010 0.0017 0.0000 0.0008 0.0008 21. (1.98197) BD ( 1) S 1- O 4 ( 29.55%) 0.5436* S 1 s( 20.32%)p 3.74( 76.08%)d 0.18( 3.59%) 0.0000 0.0000 0.4504 -0.0194 0.0025 -0.0007 0.0002 0.0000 0.6009 0.0114 0.0039 0.0024 0.0017 0.0000 0.3352 0.0243 -0.0069 0.0028 0.0005 0.0000 0.5351 0.0157 -0.0040 0.0015 0.0006 0.0782 0.0060 0.1431 0.0063 0.0718 0.0071 0.0539 -0.0010 0.0332 -0.0062 ( 70.45%) 0.8394* O 4 s( 21.22%)p 3.68( 78.07%)d 0.03( 0.72%) 0.0000 0.4604 0.0148 -0.0025 -0.0003 -0.5730 0.0040 0.0053 0.0014 -0.3958 -0.0076 0.0095 -0.0001 -0.5435 0.0021 0.0057 0.0022 0.0474 0.0017 0.0515 -0.0007 0.0476 0.0010 0.0017 0.0000 0.0008 0.0008 22. (1.98687) BD ( 1) S 1- O 6 ( 33.76%) 0.5810* S 1 s( 29.67%)p 2.30( 68.11%)d 0.07( 2.22%) 0.0000 0.0000 0.5445 0.0143 -0.0026 0.0004 -0.0001 0.0000 0.3425 0.0225 -0.0006 -0.0005 -0.0012 0.0000 -0.6084 -0.0411 0.0021 0.0006 0.0016 0.0000 -0.4364 -0.0302 -0.0005 -0.0007 0.0002 -0.0872 -0.0135 -0.0512 -0.0091 0.0856 0.0167 -0.0533 -0.0051 -0.0351 0.0036 ( 66.24%) 0.8139* O 6 s( 27.08%)p 2.64( 71.63%)d 0.05( 1.28%) 0.0000 0.5201 -0.0168 -0.0014 0.0000 -0.3737 0.0050 0.0025 0.0017 0.6505 -0.0104 -0.0045 -0.0021 0.3915 -0.0054 -0.0034 -0.0015 -0.0656 -0.0012 -0.0406 -0.0006 0.0710 0.0011 -0.0383 -0.0008 -0.0189 -0.0005 23. (1.98687) BD ( 1) S 1- O 7 ( 33.76%) 0.5810* S 1 s( 29.67%)p 2.30( 68.11%)d 0.07( 2.22%) 0.0000 0.0000 0.5445 0.0143 -0.0026 0.0004 -0.0001 0.0000 -0.3425 -0.0225 0.0006 0.0005 0.0012 0.0000 0.6084 0.0411 -0.0021 -0.0006 -0.0016 0.0000 -0.4364 -0.0302 -0.0005 -0.0007 0.0002 -0.0872 -0.0135 0.0512 0.0091 -0.0856 -0.0167 -0.0533 -0.0051 -0.0351 0.0036 ( 66.24%) 0.8139* O 7 s( 27.08%)p 2.64( 71.63%)d 0.05( 1.28%) 0.0000 0.5201 -0.0168 -0.0014 0.0000 0.3737 -0.0050 -0.0025 -0.0017 -0.6505 0.0104 0.0045 0.0021 0.3915 -0.0054 -0.0034 -0.0015 -0.0656 -0.0012 0.0406 0.0006 -0.0710 -0.0011 -0.0383 -0.0008 -0.0189 -0.0005 24. (1.98966) BD ( 1) O 2- H 3 ( 76.02%) 0.8719* O 2 s( 24.28%)p 3.10( 75.21%)d 0.02( 0.51%) 0.0000 0.4927 -0.0036 -0.0003 -0.0002 -0.5483 0.0178 -0.0038 -0.0001 0.6109 -0.0022 -0.0010 -0.0002 0.2788 -0.0123 0.0037 -0.0009 -0.0497 -0.0013 -0.0078 0.0006 0.0149 0.0013 -0.0354 0.0006 -0.0338 0.0000 ( 23.98%) 0.4897* H 3 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0015 -0.0010 0.0279 -0.0262 -0.0122 25. (1.98966) BD ( 1) O 4- H 5 ( 76.02%) 0.8719* O 4 s( 24.28%)p 3.10( 75.21%)d 0.02( 0.51%) 0.0000 0.4927 -0.0036 -0.0003 -0.0002 0.5483 -0.0178 0.0038 0.0001 -0.6109 0.0022 0.0010 0.0002 0.2788 -0.0123 0.0037 -0.0009 -0.0497 -0.0013 0.0078 -0.0006 -0.0149 -0.0013 -0.0354 0.0006 -0.0338 0.0000 ( 23.98%) 0.4897* H 5 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0015 -0.0010 -0.0279 0.0262 -0.0122 ---------------- non-Lewis ---------------------------------------------------- 26. (0.21836) BD*( 1) S 1- O 2 ( 70.45%) 0.8394* S 1 s( 20.32%)p 3.74( 76.08%)d 0.18( 3.59%) 0.0000 0.0000 0.4504 -0.0194 0.0025 -0.0007 0.0002 0.0000 -0.6009 -0.0114 -0.0039 -0.0024 -0.0017 0.0000 -0.3352 -0.0243 0.0069 -0.0028 -0.0005 0.0000 0.5351 0.0157 -0.0040 0.0015 0.0006 0.0782 0.0060 -0.1431 -0.0063 -0.0718 -0.0071 0.0539 -0.0010 0.0332 -0.0062 ( 29.55%) -0.5436* O 2 s( 21.22%)p 3.68( 78.07%)d 0.03( 0.72%) 0.0000 0.4604 0.0148 -0.0025 -0.0003 0.5730 -0.0040 -0.0053 -0.0014 0.3958 0.0076 -0.0095 0.0001 -0.5435 0.0021 0.0057 0.0022 0.0474 0.0017 -0.0515 0.0007 -0.0476 -0.0010 0.0017 0.0000 0.0008 0.0008 27. (0.21836) BD*( 1) S 1- O 4 ( 70.45%) 0.8394* S 1 s( 20.32%)p 3.74( 76.08%)d 0.18( 3.59%) 0.0000 0.0000 0.4504 -0.0194 0.0025 -0.0007 0.0002 0.0000 0.6009 0.0114 0.0039 0.0024 0.0017 0.0000 0.3352 0.0243 -0.0069 0.0028 0.0005 0.0000 0.5351 0.0157 -0.0040 0.0015 0.0006 0.0782 0.0060 0.1431 0.0063 0.0718 0.0071 0.0539 -0.0010 0.0332 -0.0062 ( 29.55%) -0.5436* O 4 s( 21.22%)p 3.68( 78.07%)d 0.03( 0.72%) 0.0000 0.4604 0.0148 -0.0025 -0.0003 -0.5730 0.0040 0.0053 0.0014 -0.3958 -0.0076 0.0095 -0.0001 -0.5435 0.0021 0.0057 0.0022 0.0474 0.0017 0.0515 -0.0007 0.0476 0.0010 0.0017 0.0000 0.0008 0.0008 28. (0.11408) BD*( 1) S 1- O 6 ( 66.24%) 0.8139* S 1 s( 29.67%)p 2.30( 68.11%)d 0.07( 2.22%) 0.0000 0.0000 0.5445 0.0143 -0.0026 0.0004 -0.0001 0.0000 0.3425 0.0225 -0.0006 -0.0005 -0.0012 0.0000 -0.6084 -0.0411 0.0021 0.0006 0.0016 0.0000 -0.4364 -0.0302 -0.0005 -0.0007 0.0002 -0.0872 -0.0135 -0.0512 -0.0091 0.0856 0.0167 -0.0533 -0.0051 -0.0351 0.0036 ( 33.76%) -0.5810* O 6 s( 27.08%)p 2.64( 71.63%)d 0.05( 1.28%) 0.0000 0.5201 -0.0168 -0.0014 0.0000 -0.3737 0.0050 0.0025 0.0017 0.6505 -0.0104 -0.0045 -0.0021 0.3915 -0.0054 -0.0034 -0.0015 -0.0656 -0.0012 -0.0406 -0.0006 0.0710 0.0011 -0.0383 -0.0008 -0.0189 -0.0005 29. (0.11408) BD*( 1) S 1- O 7 ( 66.24%) 0.8139* S 1 s( 29.67%)p 2.30( 68.11%)d 0.07( 2.22%) 0.0000 0.0000 0.5445 0.0143 -0.0026 0.0004 -0.0001 0.0000 -0.3425 -0.0225 0.0006 0.0005 0.0012 0.0000 0.6084 0.0411 -0.0021 -0.0006 -0.0016 0.0000 -0.4364 -0.0302 -0.0005 -0.0007 0.0002 -0.0872 -0.0135 0.0512 0.0091 -0.0856 -0.0167 -0.0533 -0.0051 -0.0351 0.0036 ( 33.76%) -0.5810* O 7 s( 27.08%)p 2.64( 71.63%)d 0.05( 1.28%) 0.0000 0.5201 -0.0168 -0.0014 0.0000 0.3737 -0.0050 -0.0025 -0.0017 -0.6505 0.0104 0.0045 0.0021 0.3915 -0.0054 -0.0034 -0.0015 -0.0656 -0.0012 0.0406 0.0006 -0.0710 -0.0011 -0.0383 -0.0008 -0.0189 -0.0005 30. (0.00378) BD*( 1) O 2- H 3 ( 23.98%) 0.4897* O 2 s( 24.28%)p 3.10( 75.21%)d 0.02( 0.51%) 0.0000 -0.4927 0.0036 0.0003 0.0002 0.5483 -0.0178 0.0038 0.0001 -0.6109 0.0022 0.0010 0.0002 -0.2788 0.0123 -0.0037 0.0009 0.0497 0.0013 0.0078 -0.0006 -0.0149 -0.0013 0.0354 -0.0006 0.0338 0.0000 ( 76.02%) -0.8719* H 3 s( 99.84%)p 0.00( 0.16%) -0.9992 -0.0015 0.0010 -0.0279 0.0262 0.0122 31. (0.00378) BD*( 1) O 4- H 5 ( 23.98%) 0.4897* O 4 s( 24.28%)p 3.10( 75.21%)d 0.02( 0.51%) 0.0000 -0.4927 0.0036 0.0003 0.0002 -0.5483 0.0178 -0.0038 -0.0001 0.6109 -0.0022 -0.0010 -0.0002 -0.2788 0.0123 -0.0037 0.0009 0.0497 0.0013 -0.0078 0.0006 0.0149 0.0013 0.0354 -0.0006 0.0338 0.0000 ( 76.02%) -0.8719* H 5 s( 99.84%)p 0.00( 0.16%) -0.9992 -0.0015 0.0010 0.0279 -0.0262 0.0122 32. (0.07249) RY ( 1) S 1 s( 1.21%)p10.98( 13.24%)d70.97( 85.55%) 0.0000 0.0000 -0.0308 0.1038 -0.0103 -0.0154 -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 0.2071 -0.2988 0.0119 -0.0079 0.0018 -0.6325 -0.0216 0.0000 0.0000 0.0000 0.0000 -0.4277 0.0071 -0.5199 0.0419 33. (0.07006) RY ( 2) S 1 s( 0.00%)p 1.00( 15.13%)d 5.61( 84.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1804 0.1854 0.0032 0.0175 0.0100 0.0000 -0.1399 0.2501 -0.0344 0.0249 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8654 0.0228 0.3137 0.0295 0.0000 0.0000 0.0000 0.0000 34. (0.04350) RY ( 3) S 1 s( 0.00%)p 1.00( 23.16%)d 3.32( 76.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0971 0.2601 -0.0139 -0.0123 -0.0058 0.0000 0.1204 -0.3733 0.0099 0.0095 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2534 0.0077 0.8385 0.0335 0.0000 0.0000 0.0000 0.0000 35. (0.03739) RY ( 4) S 1 s( 0.17%)p 0.12( 0.02%)d99.99( 99.81%) 0.0000 0.0000 0.0052 0.0359 -0.0187 0.0083 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 0.0000 0.0027 -0.0089 -0.0096 0.0061 0.0001 0.5122 -0.0192 0.0000 0.0000 0.0000 0.0000 -0.8507 0.0573 0.0899 -0.0141 36. (0.01927) RY ( 5) S 1 s( 0.08%)p49.18( 4.06%)d99.99( 95.85%) 0.0000 0.0000 -0.0106 0.0220 0.0123 -0.0089 -0.0010 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 0.0478 -0.1946 -0.0167 0.0032 0.0136 -0.4594 -0.0292 0.0000 0.0000 0.0000 0.0000 -0.1830 -0.0047 0.8370 -0.1119 37. (0.00777) RY ( 6) S 1 s( 0.00%)p 1.00( 77.32%)d 0.29( 22.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.3660 -0.0316 0.0221 -0.0036 0.0000 0.0067 0.7956 0.0530 -0.0441 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2857 0.0077 0.3803 -0.0221 0.0000 0.0000 0.0000 0.0000 38. (0.00359) RY ( 7) S 1 s( 27.56%)p 2.16( 59.66%)d 0.46( 12.79%) 0.0000 0.0000 -0.0043 0.5248 -0.0096 0.0053 0.0024 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 -0.0193 -0.7690 -0.0657 -0.0028 -0.0227 0.2906 0.0050 0.0000 0.0000 0.0000 0.0000 0.2074 0.0027 0.0145 0.0134 39. (0.00157) RY ( 8) S 1 s( 0.00%)p 1.00( 90.77%)d 0.10( 9.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0291 0.8423 0.2047 0.0258 0.0252 0.0000 0.0199 0.3884 -0.0533 0.0020 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2283 -0.1282 -0.1496 -0.0374 0.0000 0.0000 0.0000 0.0000 40. (0.00079) RY ( 9) S 1 s( 70.87%)p 0.40( 28.02%)d 0.02( 1.11%) 0.0000 0.0000 0.0091 0.8022 0.2517 0.0410 -0.0009 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 0.0228 0.4815 0.2170 0.0268 -0.0022 -0.0947 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0323 -0.0017 0.0320 0.0016 41. (0.00015) RY (10) S 1 s( 0.00%)p 1.00( 95.35%)d 0.05( 4.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0138 0.1097 -0.2066 0.1150 0.0000 -0.0026 0.0253 0.4836 0.7933 -0.1469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.1924 -0.0073 -0.0964 0.0000 0.0000 0.0000 0.0000 42. (0.00009) RY (11) S 1 s( 0.00%)p 1.00( 84.06%)d 0.19( 15.94%) 43. (0.00004) RY (12) S 1 s( 12.84%)p 1.59( 20.47%)d 5.19( 66.69%) 44. (0.00000) RY (13) S 1 s( 91.25%)p 0.02( 1.60%)d 0.08( 7.15%) 45. (0.00000) RY (14) S 1 s( 2.51%)p36.21( 91.02%)d 2.57( 6.47%) 46. (0.00000) RY (15) S 1 s( 0.83%)p99.99( 96.83%)d 2.81( 2.34%) 47. (0.00000) RY (16) S 1 s( 5.46%)p 8.61( 46.95%)d 8.72( 47.59%) 48. (0.00000) RY (17) S 1 s( 1.18%)p80.76( 95.44%)d 2.86( 3.38%) 49. (0.00000) RY (18) S 1 s( 3.89%)p 8.91( 34.69%)d15.77( 61.42%) 50. (0.00000) RY (19) S 1 s( 0.00%)p 1.00( 89.41%)d 0.12( 10.59%) 51. (0.00000) RY (20) S 1 s( 0.00%)p 1.00( 19.90%)d 4.02( 80.10%) 52. (0.00000) RY (21) S 1 s( 98.88%)p 0.00( 0.18%)d 0.01( 0.94%) 53. (0.00000) RY (22) S 1 s( 0.00%)p 1.00( 44.74%)d 1.24( 55.26%) 54. (0.00000) RY (23) S 1 s( 1.91%)p48.77( 93.09%)d 2.62( 5.00%) 55. (0.00000) RY (24) S 1 s( 79.11%)p 0.02( 1.49%)d 0.25( 19.40%) 56. (0.00000) RY (25) S 1 s( 0.00%)p 1.00( 68.66%)d 0.46( 31.34%) 57. (0.00000) RY (26) S 1 s( 2.26%)p 7.23( 16.34%)d36.03( 81.40%) 58. (0.00118) RY ( 1) O 2 s( 33.87%)p 1.55( 52.59%)d 0.40( 13.53%) 0.0000 -0.0123 0.5669 0.1304 0.0122 -0.0270 0.5071 -0.0408 -0.0096 -0.0183 0.4209 -0.0348 -0.0170 0.0178 -0.2793 0.0945 0.0068 0.2647 -0.0505 -0.1707 0.0861 -0.1472 0.0319 0.0087 -0.0279 -0.0507 0.0057 59. (0.00089) RY ( 2) O 2 s( 2.44%)p35.15( 85.61%)d 4.91( 11.95%) 0.0000 0.0099 -0.0561 0.1453 -0.0002 -0.0128 -0.5558 -0.2359 0.0060 0.0079 0.6630 0.2169 -0.0077 0.0183 -0.0004 -0.0619 0.0225 0.1123 0.0020 0.2189 -0.0379 -0.2244 0.0234 -0.0475 0.0213 0.0616 0.0123 60. (0.00058) RY ( 3) O 2 s( 1.47%)p62.80( 92.56%)d 4.05( 5.97%) 0.0000 -0.0046 0.1013 -0.0664 -0.0067 0.0065 -0.3413 -0.1364 -0.0421 -0.0099 -0.3143 -0.1788 0.0050 0.0173 -0.8023 -0.1170 0.0135 -0.0218 0.0451 -0.0570 0.0333 -0.1900 0.0260 -0.1153 0.0287 0.0037 -0.0435 61. (0.00028) RY ( 4) O 2 s( 35.78%)p 0.69( 24.77%)d 1.10( 39.45%) 0.0000 0.0170 -0.0249 0.5974 -0.0077 -0.0163 0.0699 0.0419 -0.0048 0.0109 -0.2235 -0.2408 0.0073 -0.0088 0.0525 -0.3398 0.1200 0.4244 -0.0055 0.4496 0.0094 0.0261 -0.0586 -0.0360 -0.0313 -0.0515 0.0550 62. (0.00021) RY ( 5) O 2 s( 0.71%)p52.36( 37.39%)d86.69( 61.90%) 0.0000 -0.0076 -0.0428 0.0711 -0.0136 0.0067 0.0171 -0.3703 0.0763 0.0176 0.1494 0.0163 -0.0525 -0.0285 -0.1515 -0.4027 0.1378 -0.0767 -0.0872 -0.2482 -0.0241 0.6721 -0.0078 0.2842 -0.0365 0.0859 0.0454 63. (0.00015) RY ( 6) O 2 s( 17.92%)p 2.72( 48.77%)d 1.86( 33.32%) 0.0000 0.0005 0.4218 0.0336 0.0094 -0.0038 -0.1846 -0.4368 0.0401 -0.0044 -0.1668 -0.2803 -0.0031 0.0112 0.3235 0.2236 -0.0044 0.0013 0.0349 -0.0656 -0.0404 0.1252 -0.1242 -0.3862 -0.0149 0.3810 0.0181 64. (0.00012) RY ( 7) O 2 s( 10.75%)p 3.72( 39.99%)d 4.58( 49.26%) 0.0000 -0.0034 0.2417 0.2206 -0.0204 0.0210 -0.1940 0.1705 -0.1516 0.0215 0.1166 -0.4449 -0.0037 -0.0115 -0.0165 0.3115 0.0165 -0.4075 -0.0153 0.2147 -0.1047 0.1142 0.0896 0.4820 0.0581 -0.0996 -0.0512 65. (0.00011) RY ( 8) O 2 s( 15.73%)p 3.07( 48.35%)d 2.28( 35.93%) 0.0000 0.0073 -0.0778 0.3877 -0.0283 0.0455 0.1540 -0.0510 -0.0719 -0.0079 -0.0333 0.4475 -0.1604 -0.0360 -0.2669 0.3815 -0.0691 -0.2721 0.1064 0.2376 0.0073 0.3135 -0.0651 -0.3285 0.0344 -0.0267 -0.0716 66. (0.00007) RY ( 9) O 2 s( 0.80%)p43.75( 35.21%)d79.50( 63.98%) 67. (0.00002) RY (10) O 2 s( 40.61%)p 0.24( 9.85%)d 1.22( 49.54%) 68. (0.00001) RY (11) O 2 s( 15.98%)p 3.01( 48.07%)d 2.25( 35.95%) 69. (0.00000) RY (12) O 2 s( 8.08%)p10.23( 82.62%)d 1.15( 9.30%) 70. (0.00000) RY (13) O 2 s( 4.42%)p10.23( 45.24%)d11.38( 50.33%) 71. (0.00000) RY (14) O 2 s( 8.43%)p 4.74( 39.96%)d 6.12( 51.60%) 72. (0.00000) RY (15) O 2 s( 49.45%)p 0.55( 27.10%)d 0.47( 23.45%) 73. (0.00000) RY (16) O 2 s( 3.52%)p 1.02( 3.59%)d26.37( 92.89%) 74. (0.00000) RY (17) O 2 s( 34.84%)p 0.05( 1.64%)d 1.82( 63.53%) 75. (0.00000) RY (18) O 2 s( 0.98%)p 9.68( 9.45%)d91.76( 89.57%) 76. (0.00000) RY (19) O 2 s( 2.50%)p19.64( 49.07%)d19.39( 48.43%) 77. (0.00000) RY (20) O 2 s( 3.87%)p 0.79( 3.04%)d24.05( 93.09%) 78. (0.00000) RY (21) O 2 s( 5.81%)p12.08( 70.20%)d 4.13( 23.99%) 79. (0.00000) RY (22) O 2 s( 2.14%)p21.72( 46.45%)d24.04( 51.41%) 80. (0.00071) RY ( 1) H 3 s( 19.30%)p 4.18( 80.70%) -0.0003 0.4265 -0.1053 -0.5711 -0.3020 -0.6243 81. (0.00051) RY ( 2) H 3 s( 71.41%)p 0.40( 28.59%) -0.0059 0.8386 0.1035 0.2004 -0.1831 0.4607 82. (0.00026) RY ( 3) H 3 s( 28.71%)p 2.48( 71.29%) 0.0012 -0.3072 0.4390 -0.4170 -0.6179 0.3964 83. (0.00021) RY ( 4) H 3 s( 79.05%)p 0.26( 20.95%) 0.0052 0.1142 0.8817 0.0476 0.3544 -0.2857 84. (0.00002) RY ( 5) H 3 s( 1.69%)p58.14( 98.31%) 85. (0.00118) RY ( 1) O 4 s( 33.87%)p 1.55( 52.59%)d 0.40( 13.53%) 0.0000 -0.0123 0.5669 0.1304 0.0122 0.0270 -0.5071 0.0408 0.0096 0.0183 -0.4209 0.0348 0.0170 0.0178 -0.2793 0.0945 0.0068 0.2647 -0.0505 0.1708 -0.0861 0.1472 -0.0319 0.0087 -0.0279 -0.0507 0.0057 86. (0.00089) RY ( 2) O 4 s( 2.44%)p35.15( 85.61%)d 4.91( 11.95%) 0.0000 0.0099 -0.0561 0.1453 -0.0002 0.0128 0.5558 0.2359 -0.0060 -0.0079 -0.6630 -0.2169 0.0077 0.0183 -0.0004 -0.0619 0.0225 0.1123 0.0020 -0.2189 0.0379 0.2244 -0.0234 -0.0475 0.0213 0.0616 0.0123 87. (0.00058) RY ( 3) O 4 s( 1.47%)p62.80( 92.56%)d 4.05( 5.97%) 0.0000 -0.0046 0.1013 -0.0664 -0.0067 -0.0065 0.3413 0.1364 0.0421 0.0099 0.3143 0.1788 -0.0050 0.0173 -0.8022 -0.1170 0.0135 -0.0218 0.0451 0.0570 -0.0333 0.1900 -0.0260 -0.1153 0.0287 0.0037 -0.0435 88. (0.00028) RY ( 4) O 4 s( 35.78%)p 0.69( 24.77%)d 1.10( 39.45%) 0.0000 0.0170 -0.0249 0.5974 -0.0077 0.0163 -0.0699 -0.0419 0.0048 -0.0109 0.2235 0.2408 -0.0073 -0.0088 0.0525 -0.3398 0.1200 0.4244 -0.0055 -0.4496 -0.0094 -0.0261 0.0586 -0.0360 -0.0313 -0.0515 0.0550 89. (0.00021) RY ( 5) O 4 s( 0.71%)p52.36( 37.39%)d86.69( 61.90%) 0.0000 -0.0076 -0.0428 0.0712 -0.0136 -0.0067 -0.0171 0.3703 -0.0763 -0.0176 -0.1494 -0.0163 0.0525 -0.0285 -0.1515 -0.4027 0.1378 -0.0767 -0.0872 0.2482 0.0241 -0.6721 0.0078 0.2842 -0.0365 0.0859 0.0454 90. (0.00015) RY ( 6) O 4 s( 17.92%)p 2.72( 48.77%)d 1.86( 33.32%) 0.0000 0.0005 0.4218 0.0336 0.0094 0.0038 0.1846 0.4368 -0.0401 0.0044 0.1668 0.2803 0.0031 0.0112 0.3235 0.2236 -0.0044 0.0013 0.0349 0.0656 0.0404 -0.1252 0.1242 -0.3862 -0.0149 0.3810 0.0181 91. (0.00012) RY ( 7) O 4 s( 10.75%)p 3.72( 39.99%)d 4.58( 49.26%) 0.0000 -0.0034 0.2417 0.2206 -0.0204 -0.0210 0.1940 -0.1705 0.1516 -0.0215 -0.1166 0.4449 0.0037 -0.0115 -0.0165 0.3115 0.0165 -0.4074 -0.0153 -0.2147 0.1047 -0.1142 -0.0896 0.4820 0.0581 -0.0996 -0.0512 92. (0.00011) RY ( 8) O 4 s( 15.73%)p 3.07( 48.35%)d 2.28( 35.93%) 0.0000 0.0073 -0.0778 0.3877 -0.0283 -0.0455 -0.1540 0.0510 0.0719 0.0079 0.0333 -0.4474 0.1604 -0.0360 -0.2669 0.3815 -0.0691 -0.2721 0.1064 -0.2376 -0.0073 -0.3135 0.0651 -0.3285 0.0344 -0.0267 -0.0716 93. (0.00007) RY ( 9) O 4 s( 0.80%)p43.75( 35.21%)d79.50( 63.98%) 94. (0.00002) RY (10) O 4 s( 40.61%)p 0.24( 9.85%)d 1.22( 49.54%) 95. (0.00001) RY (11) O 4 s( 15.98%)p 3.01( 48.07%)d 2.25( 35.95%) 96. (0.00000) RY (12) O 4 s( 8.08%)p10.23( 82.62%)d 1.15( 9.30%) 97. (0.00000) RY (13) O 4 s( 4.42%)p10.23( 45.24%)d11.38( 50.33%) 98. (0.00000) RY (14) O 4 s( 8.50%)p 4.71( 39.99%)d 6.06( 51.52%) 99. (0.00000) RY (15) O 4 s( 49.46%)p 0.55( 27.10%)d 0.47( 23.44%) 100. (0.00000) RY (16) O 4 s( 3.52%)p 1.02( 3.59%)d26.37( 92.89%) 101. (0.00000) RY (17) O 4 s( 34.76%)p 0.05( 1.62%)d 1.83( 63.62%) 102. (0.00000) RY (18) O 4 s( 0.98%)p 9.68( 9.45%)d91.76( 89.57%) 103. (0.00000) RY (19) O 4 s( 2.50%)p19.64( 49.07%)d19.39( 48.43%) 104. (0.00000) RY (20) O 4 s( 3.87%)p 0.78( 3.04%)d24.03( 93.09%) 105. (0.00000) RY (21) O 4 s( 5.81%)p12.08( 70.20%)d 4.13( 23.99%) 106. (0.00000) RY (22) O 4 s( 2.14%)p21.72( 46.45%)d24.04( 51.41%) 107. (0.00071) RY ( 1) H 5 s( 19.30%)p 4.18( 80.70%) -0.0003 0.4265 -0.1053 0.5711 0.3020 -0.6243 108. (0.00051) RY ( 2) H 5 s( 71.41%)p 0.40( 28.59%) -0.0059 0.8386 0.1035 -0.2004 0.1831 0.4607 109. (0.00026) RY ( 3) H 5 s( 28.71%)p 2.48( 71.29%) 0.0012 -0.3072 0.4391 0.4170 0.6179 0.3964 110. (0.00021) RY ( 4) H 5 s( 79.05%)p 0.26( 20.95%) 0.0052 0.1142 0.8817 -0.0476 -0.3544 -0.2857 111. (0.00002) RY ( 5) H 5 s( 1.69%)p58.14( 98.31%) 112. (0.00109) RY ( 1) O 6 s( 5.06%)p13.35( 67.54%)d 5.41( 27.40%) 0.0000 0.0148 0.2238 -0.0098 -0.0149 -0.0314 0.3652 -0.0897 0.0361 0.0244 0.3194 -0.0622 0.0335 0.0389 -0.6440 -0.0883 -0.0075 0.1937 -0.0326 0.3574 -0.0927 -0.3036 0.0551 0.0278 0.0336 -0.0311 0.0309 113. (0.00070) RY ( 2) O 6 s( 10.98%)p 5.27( 57.87%)d 2.84( 31.15%) 0.0000 0.0163 0.3201 -0.0464 0.0700 -0.0102 -0.5460 0.1115 -0.0514 0.0425 -0.4998 -0.0411 0.0082 0.0397 -0.0983 -0.0276 0.0018 0.1037 0.0098 0.1617 0.0277 -0.4847 0.0971 0.1475 -0.0863 0.0144 -0.0023 114. (0.00052) RY ( 3) O 6 s( 12.82%)p 5.22( 66.98%)d 1.58( 20.20%) 0.0000 0.0127 0.3333 0.1296 -0.0123 -0.0364 0.5311 0.1058 -0.0222 0.0330 -0.2315 -0.0575 0.0588 0.0098 0.5212 0.2035 0.0131 0.3561 -0.0745 0.2078 -0.0144 -0.0576 -0.0435 0.1270 -0.0054 0.0520 -0.0465 115. (0.00030) RY ( 4) O 6 s( 26.50%)p 1.59( 42.23%)d 1.18( 31.27%) 0.0000 0.0032 -0.1358 0.4959 -0.0233 0.0113 0.0374 0.5501 -0.1293 0.0307 0.2400 0.0548 -0.0966 0.0081 -0.0173 -0.1734 -0.0127 0.1436 0.0201 -0.3882 0.0617 -0.2885 0.0473 0.2138 -0.0697 -0.0311 0.0141 116. (0.00022) RY ( 5) O 6 s( 29.81%)p 2.00( 59.74%)d 0.35( 10.45%) 0.0000 0.0011 -0.3709 0.3884 0.0982 -0.0121 -0.1820 -0.0857 0.0436 0.0014 0.0840 -0.6666 0.1407 0.0135 0.0692 0.2694 -0.0778 0.0224 0.0020 0.2879 -0.0702 -0.0706 0.0067 -0.0383 0.0749 -0.0130 0.0629 117. (0.00014) RY ( 6) O 6 s( 4.70%)p 6.58( 30.90%)d13.72( 64.41%) 0.0000 0.0051 0.0386 0.2036 -0.0630 -0.0319 -0.3011 -0.2488 0.1194 0.0181 0.0647 0.0500 -0.0625 -0.0109 -0.0051 -0.3482 0.0942 0.6138 -0.0619 0.0812 0.0177 0.4247 -0.0680 0.2279 0.0120 -0.1380 -0.0210 118. (0.00009) RY ( 7) O 6 s( 3.56%)p18.65( 66.45%)d 8.42( 29.98%) 119. (0.00007) RY ( 8) O 6 s( 14.41%)p 3.19( 46.02%)d 2.75( 39.57%) 120. (0.00004) RY ( 9) O 6 s( 0.07%)p99.99( 64.29%)d99.99( 35.63%) 121. (0.00001) RY (10) O 6 s( 20.21%)p 0.69( 13.96%)d 3.26( 65.83%) 122. (0.00001) RY (11) O 6 s( 38.98%)p 0.89( 34.59%)d 0.68( 26.43%) 123. (0.00000) RY (12) O 6 s( 18.75%)p 0.37( 6.99%)d 3.96( 74.26%) 124. (0.00000) RY (13) O 6 s( 4.46%)p19.63( 87.52%)d 1.80( 8.02%) 125. (0.00000) RY (14) O 6 s( 2.13%)p37.03( 78.97%)d 8.86( 18.90%) 126. (0.00000) RY (15) O 6 s( 43.49%)p 0.46( 19.89%)d 0.84( 36.62%) 127. (0.00000) RY (16) O 6 s( 10.84%)p 0.77( 8.40%)d 7.45( 80.76%) 128. (0.00000) RY (17) O 6 s( 28.00%)p 1.04( 29.16%)d 1.53( 42.84%) 129. (0.00000) RY (18) O 6 s( 11.18%)p 1.16( 12.93%)d 6.78( 75.89%) 130. (0.00000) RY (19) O 6 s( 7.51%)p11.85( 89.02%)d 0.46( 3.47%) 131. (0.00000) RY (20) O 6 s( 0.62%)p12.93( 8.04%)d99.99( 91.34%) 132. (0.00000) RY (21) O 6 s( 3.87%)p 0.53( 2.04%)d24.32( 94.09%) 133. (0.00000) RY (22) O 6 s( 2.12%)p 4.24( 9.02%)d41.82( 88.86%) 134. (0.00109) RY ( 1) O 7 s( 5.06%)p13.35( 67.54%)d 5.41( 27.40%) 0.0000 0.0148 0.2238 -0.0098 -0.0149 0.0314 -0.3652 0.0897 -0.0361 -0.0244 -0.3194 0.0622 -0.0335 0.0389 -0.6441 -0.0883 -0.0075 0.1937 -0.0326 -0.3574 0.0927 0.3036 -0.0551 0.0278 0.0336 -0.0311 0.0309 135. (0.00070) RY ( 2) O 7 s( 10.98%)p 5.27( 57.87%)d 2.84( 31.15%) 0.0000 0.0163 0.3201 -0.0464 0.0700 0.0102 0.5460 -0.1115 0.0514 -0.0425 0.4998 0.0411 -0.0082 0.0397 -0.0982 -0.0276 0.0018 0.1037 0.0098 -0.1617 -0.0277 0.4847 -0.0971 0.1475 -0.0863 0.0144 -0.0023 136. (0.00052) RY ( 3) O 7 s( 12.82%)p 5.22( 66.98%)d 1.58( 20.20%) 0.0000 0.0127 0.3333 0.1296 -0.0123 0.0364 -0.5311 -0.1058 0.0222 -0.0330 0.2315 0.0575 -0.0588 0.0098 0.5212 0.2035 0.0131 0.3561 -0.0745 -0.2078 0.0144 0.0576 0.0435 0.1270 -0.0054 0.0520 -0.0465 137. (0.00030) RY ( 4) O 7 s( 26.50%)p 1.59( 42.23%)d 1.18( 31.27%) 0.0000 0.0032 -0.1358 0.4959 -0.0233 -0.0113 -0.0374 -0.5501 0.1293 -0.0307 -0.2400 -0.0547 0.0966 0.0081 -0.0173 -0.1734 -0.0127 0.1436 0.0201 0.3882 -0.0617 0.2885 -0.0473 0.2138 -0.0697 -0.0311 0.0141 138. (0.00022) RY ( 5) O 7 s( 29.81%)p 2.00( 59.74%)d 0.35( 10.45%) 0.0000 0.0011 -0.3709 0.3884 0.0982 0.0121 0.1820 0.0857 -0.0436 -0.0014 -0.0840 0.6666 -0.1407 0.0135 0.0692 0.2694 -0.0778 0.0224 0.0020 -0.2879 0.0703 0.0706 -0.0067 -0.0383 0.0749 -0.0130 0.0629 139. (0.00014) RY ( 6) O 7 s( 4.70%)p 6.58( 30.90%)d13.72( 64.41%) 0.0000 0.0051 0.0386 0.2036 -0.0630 0.0319 0.3011 0.2488 -0.1194 -0.0181 -0.0647 -0.0500 0.0625 -0.0109 -0.0051 -0.3482 0.0942 0.6138 -0.0619 -0.0812 -0.0177 -0.4247 0.0680 0.2279 0.0120 -0.1380 -0.0210 140. (0.00009) RY ( 7) O 7 s( 3.56%)p18.65( 66.45%)d 8.42( 29.98%) 141. (0.00007) RY ( 8) O 7 s( 14.41%)p 3.19( 46.02%)d 2.75( 39.57%) 142. (0.00004) RY ( 9) O 7 s( 0.07%)p99.99( 64.29%)d99.99( 35.63%) 143. (0.00001) RY (10) O 7 s( 20.21%)p 0.69( 13.96%)d 3.26( 65.83%) 144. (0.00001) RY (11) O 7 s( 38.98%)p 0.89( 34.59%)d 0.68( 26.43%) 145. (0.00000) RY (12) O 7 s( 18.75%)p 0.37( 6.99%)d 3.96( 74.26%) 146. (0.00000) RY (13) O 7 s( 4.46%)p19.63( 87.52%)d 1.80( 8.02%) 147. (0.00000) RY (14) O 7 s( 2.13%)p37.03( 78.97%)d 8.86( 18.90%) 148. (0.00000) RY (15) O 7 s( 43.49%)p 0.46( 19.89%)d 0.84( 36.62%) 149. (0.00000) RY (16) O 7 s( 10.84%)p 0.77( 8.40%)d 7.45( 80.76%) 150. (0.00000) RY (17) O 7 s( 28.00%)p 1.04( 29.16%)d 1.53( 42.84%) 151. (0.00000) RY (18) O 7 s( 11.18%)p 1.16( 12.93%)d 6.78( 75.88%) 152. (0.00000) RY (19) O 7 s( 7.51%)p11.85( 89.02%)d 0.46( 3.47%) 153. (0.00000) RY (20) O 7 s( 0.62%)p12.96( 8.04%)d99.99( 91.34%) 154. (0.00000) RY (21) O 7 s( 3.87%)p 0.53( 2.04%)d24.32( 94.09%) 155. (0.00000) RY (22) O 7 s( 2.13%)p 4.24( 9.02%)d41.80( 88.86%) 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 ( 1) O 2 -- -- 74.2 274.1 -- -- -- -- 11. LP ( 2) O 2 -- -- 140.6 198.8 -- -- -- -- 12. LP ( 1) O 4 -- -- 74.2 94.1 -- -- -- -- 13. LP ( 2) O 4 -- -- 140.6 18.8 -- -- -- -- 14. LP ( 1) O 6 -- -- 120.4 300.8 -- -- -- -- 15. LP ( 2) O 6 -- -- 103.5 38.9 -- -- -- -- 16. LP ( 3) O 6 -- -- 30.8 332.3 -- -- -- -- 17. LP ( 1) O 7 -- -- 120.4 120.8 -- -- -- -- 18. LP ( 2) O 7 -- -- 103.5 218.9 -- -- -- -- 19. LP ( 3) O 7 -- -- 30.8 152.3 -- -- -- -- 20. BD ( 1) S 1- O 2 50.9 212.4 50.0 208.2 3.4 128.0 35.2 2.4 21. BD ( 1) S 1- O 4 50.9 32.4 50.0 28.2 3.4 128.0 215.2 2.4 22. BD ( 1) S 1- O 6 117.6 299.9 119.0 299.0 1.5 -- -- -- 23. BD ( 1) S 1- O 7 117.6 119.9 119.0 119.0 1.5 -- -- -- Fock matrix unavailable for this wavefunction; can't print NHO Fock matrix Fock matrix unavailable for this wavefunction; can't print NBO Fock matrix NATURAL BOND ORBITALS (Summary): NBO Occupancy ======================================== Molecular unit 1 (H2O4S) ------ Lewis --------------------------- 1. CR ( 1) S 1 2.00000 2. CR ( 2) S 1 1.99999 3. CR ( 3) S 1 2.00000 4. CR ( 4) S 1 2.00000 5. CR ( 5) S 1 2.00000 6. CR ( 1) O 2 2.00000 7. CR ( 1) O 4 2.00000 8. CR ( 1) O 6 2.00000 9. CR ( 1) O 7 2.00000 10. LP ( 1) O 2 1.98266 11. LP ( 2) O 2 1.94985 12. LP ( 1) O 4 1.98265 13. LP ( 2) O 4 1.94985 14. LP ( 1) O 6 1.98476 15. LP ( 2) O 6 1.82621 16. LP ( 3) O 6 1.82494 17. LP ( 1) O 7 1.98476 18. LP ( 2) O 7 1.82621 19. LP ( 3) O 7 1.82494 20. BD ( 1) S 1- O 2 1.98197 21. BD ( 1) S 1- O 4 1.98197 22. BD ( 1) S 1- O 6 1.98687 23. BD ( 1) S 1- O 7 1.98687 24. BD ( 1) O 2- H 3 1.98966 25. BD ( 1) O 4- H 5 1.98966 ------ non-Lewis ----------------------- 26. BD*( 1) S 1- O 2 0.21836 27. BD*( 1) S 1- O 4 0.21836 28. BD*( 1) S 1- O 6 0.11408 29. BD*( 1) S 1- O 7 0.11408 30. BD*( 1) O 2- H 3 0.00378 31. BD*( 1) O 4- H 5 0.00378 32. RY ( 1) S 1 0.07249 33. RY ( 2) S 1 0.07006 34. RY ( 3) S 1 0.04350 35. RY ( 4) S 1 0.03739 36. RY ( 5) S 1 0.01927 37. RY ( 6) S 1 0.00777 38. RY ( 7) S 1 0.00359 39. RY ( 8) S 1 0.00157 40. RY ( 9) S 1 0.00079 41. RY (10) S 1 0.00015 42. RY (11) S 1 0.00009 43. RY (12) S 1 0.00004 44. RY (13) S 1 0.00000 45. RY (14) S 1 0.00000 46. RY (15) S 1 0.00000 47. RY (16) S 1 0.00000 48. RY (17) S 1 0.00000 49. RY (18) S 1 0.00000 50. RY (19) S 1 0.00000 51. RY (20) S 1 0.00000 52. RY (21) S 1 0.00000 53. RY (22) S 1 0.00000 54. RY (23) S 1 0.00000 55. RY (24) S 1 0.00000 56. RY (25) S 1 0.00000 57. RY (26) S 1 0.00000 58. RY ( 1) O 2 0.00118 59. RY ( 2) O 2 0.00089 60. RY ( 3) O 2 0.00058 61. RY ( 4) O 2 0.00028 62. RY ( 5) O 2 0.00021 63. RY ( 6) O 2 0.00015 64. RY ( 7) O 2 0.00012 65. RY ( 8) O 2 0.00011 66. RY ( 9) O 2 0.00007 67. RY (10) O 2 0.00002 68. RY (11) O 2 0.00001 69. RY (12) O 2 0.00000 70. RY (13) O 2 0.00000 71. RY (14) O 2 0.00000 72. RY (15) O 2 0.00000 73. RY (16) O 2 0.00000 74. RY (17) O 2 0.00000 75. RY (18) O 2 0.00000 76. RY (19) O 2 0.00000 77. RY (20) O 2 0.00000 78. RY (21) O 2 0.00000 79. RY (22) O 2 0.00000 80. RY ( 1) H 3 0.00071 81. RY ( 2) H 3 0.00051 82. RY ( 3) H 3 0.00026 83. RY ( 4) H 3 0.00021 84. RY ( 5) H 3 0.00002 85. RY ( 1) O 4 0.00118 86. RY ( 2) O 4 0.00089 87. RY ( 3) O 4 0.00058 88. RY ( 4) O 4 0.00028 89. RY ( 5) O 4 0.00021 90. RY ( 6) O 4 0.00015 91. RY ( 7) O 4 0.00012 92. RY ( 8) O 4 0.00011 93. RY ( 9) O 4 0.00007 94. RY (10) O 4 0.00002 95. RY (11) O 4 0.00001 96. RY (12) O 4 0.00000 97. RY (13) O 4 0.00000 98. RY (14) O 4 0.00000 99. RY (15) O 4 0.00000 100. RY (16) O 4 0.00000 101. RY (17) O 4 0.00000 102. RY (18) O 4 0.00000 103. RY (19) O 4 0.00000 104. RY (20) O 4 0.00000 105. RY (21) O 4 0.00000 106. RY (22) O 4 0.00000 107. RY ( 1) H 5 0.00071 108. RY ( 2) H 5 0.00051 109. RY ( 3) H 5 0.00026 110. RY ( 4) H 5 0.00021 111. RY ( 5) H 5 0.00002 112. RY ( 1) O 6 0.00109 113. RY ( 2) O 6 0.00070 114. RY ( 3) O 6 0.00052 115. RY ( 4) O 6 0.00030 116. RY ( 5) O 6 0.00022 117. RY ( 6) O 6 0.00014 118. RY ( 7) O 6 0.00009 119. RY ( 8) O 6 0.00007 120. RY ( 9) O 6 0.00004 121. RY (10) O 6 0.00001 122. RY (11) O 6 0.00001 123. RY (12) O 6 0.00000 124. RY (13) O 6 0.00000 125. RY (14) O 6 0.00000 126. RY (15) O 6 0.00000 127. RY (16) O 6 0.00000 128. RY (17) O 6 0.00000 129. RY (18) O 6 0.00000 130. RY (19) O 6 0.00000 131. RY (20) O 6 0.00000 132. RY (21) O 6 0.00000 133. RY (22) O 6 0.00000 134. RY ( 1) O 7 0.00109 135. RY ( 2) O 7 0.00070 136. RY ( 3) O 7 0.00052 137. RY ( 4) O 7 0.00030 138. RY ( 5) O 7 0.00022 139. RY ( 6) O 7 0.00014 140. RY ( 7) O 7 0.00009 141. RY ( 8) O 7 0.00007 142. RY ( 9) O 7 0.00004 143. RY (10) O 7 0.00001 144. RY (11) O 7 0.00001 145. RY (12) O 7 0.00000 146. RY (13) O 7 0.00000 147. RY (14) O 7 0.00000 148. RY (15) O 7 0.00000 149. RY (16) O 7 0.00000 150. RY (17) O 7 0.00000 151. RY (18) O 7 0.00000 152. RY (19) O 7 0.00000 153. RY (20) O 7 0.00000 154. RY (21) O 7 0.00000 155. RY (22) O 7 0.00000 ------------------------------- Total Lewis 49.05381 ( 98.1076%) Valence non-Lewis 0.67245 ( 1.3449%) Rydberg non-Lewis 0.27374 ( 0.5475%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 4 2 6 3 7 3 END BOND S 1 2 S 1 4 S 1 6 S 1 7 S 2 3 S 4 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1850501 words of 99915681 available 0 candidate reference structure(s) calculated by SR LEWIS Possible hypervalency at atom 1; restart with full density matrix 8 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 17 bonding pattern(s); 1 was retained Reference 1: rho*=0.94619, f(w)=0.74353 converged after 23 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.94619 0.04130 0.74353 0.88219 0.88219 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 0 1 0 1 1 2. O 1 2 1 0 0 0 0 3. H 0 1 0 0 0 0 0 4. O 1 0 0 2 1 0 0 5. H 0 0 0 1 0 0 0 6. O 1 0 0 0 0 3 0 7. O 1 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 62.36 2 (2) 5.72 ( S 1- O 4), S 1- O 6, O 4, ( O 6) 3 (2) 5.72 ( S 1- O 2), S 1- O 7, O 2, ( O 7) 4 (2) 5.42 ( S 1- O 2), S 1- O 6, O 2, ( O 6) 5 (2) 5.42 ( S 1- O 4), S 1- O 7, O 4, ( O 7) 6 (2) 4.57 S 1- O 6, ( S 1- O 7), ( O 6), O 7 7 (2) 4.57 ( S 1- O 6), S 1- O 7, O 6, ( O 7) 8 0.81 S 1- O 2, ( S 1- O 7), ( O 2), O 7 9 0.81 S 1- O 4, ( S 1- O 6), ( O 4), O 6 10 0.79 S 1- O 2, ( S 1- O 6), ( O 2), O 6 11 0.79 S 1- O 4, ( S 1- O 7), ( O 4), O 7 12 0.48 S 1- O 2, ( S 1- O 4), ( O 2), O 4 13 0.48 ( S 1- O 2), S 1- O 4, O 2, ( O 4) 14 0.40 ( O 2- H 3), H 3- O 6, O 2, ( O 6) 15 0.40 ( O 4- H 5), H 5- O 7, O 4, ( O 7) 16 0.40 ( O 2- H 3), O 2- O 6, H 3, ( O 6) 17 0.40 ( O 4- H 5), O 4- O 7, H 5, ( O 7) 18-33 0.49 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0025 0.9047 0.0000 0.9047 0.0000 1.0928 1.0928 c --- 0.5219 0.0000 0.5219 0.0000 0.6360 0.6360 i --- 0.3829 0.0000 0.3829 0.0000 0.4568 0.4568 2. O t 0.9047 2.0998 0.9908 0.0000 0.0000 0.0040 0.0000 c 0.5219 --- 0.4752 0.0000 0.0000 0.0000 0.0000 i 0.3829 --- 0.5156 0.0000 0.0000 0.0040 0.0000 3. H t 0.0000 0.9908 0.0040 0.0000 0.0000 0.0040 0.0000 c 0.0000 0.4752 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5156 --- 0.0000 0.0000 0.0040 0.0000 4. O t 0.9047 0.0000 0.0000 2.0998 0.9908 0.0000 0.0040 c 0.5219 0.0000 0.0000 --- 0.4752 0.0000 0.0000 i 0.3829 0.0000 0.0000 --- 0.5156 0.0000 0.0040 5. H t 0.0000 0.0000 0.0000 0.9908 0.0040 0.0000 0.0040 c 0.0000 0.0000 0.0000 0.4752 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.5156 --- 0.0000 0.0040 6. O t 1.0928 0.0040 0.0040 0.0000 0.0000 2.8986 0.0000 c 0.6360 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.4568 0.0040 0.0040 0.0000 0.0000 --- 0.0000 7. O t 1.0928 0.0000 0.0000 0.0040 0.0040 0.0000 2.8986 c 0.6360 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.4568 0.0000 0.0000 0.0040 0.0040 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.9951 2.3158 1.6793 2. O 1.8996 0.9971 0.9025 3. H 0.9948 0.4752 0.5196 4. O 1.8996 0.9971 0.9025 5. H 0.9948 0.4752 0.5196 6. O 1.1008 0.6360 0.4647 7. O 1.1008 0.6360 0.4647 $NRTSTR STR ! Wgt = 62.36% LONE 2 2 4 2 6 3 7 3 END BOND S 1 2 S 1 4 S 1 6 S 1 7 S 2 3 S 4 5 END END $END Maximum scratch memory used by NBO was 2349608 words Maximum scratch memory used by G09NBO was 129779 words Read Unf file /scratch/webmo-13362/124452/Gau-2183.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Sulfuric Acid NAtoms= 7 NBasis= 155 NBsUse= 155 ICharg= 0 Multip= 1 NE= 50 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= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -699.235184533 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-311+G(2d,p)\H2O4S1\ZDANOVSKAIA\18-Ma y-2017\0\\#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Con nectivity\\Sulfuric Acid\\0,1\S\O,1,1.602055614\H,2,0.972322564,1,107. 807824\O,1,1.602054743,2,101.7091785,3,81.53820593,0\H,4,0.972322866,1 ,107.8078055,2,81.53821482,0\O,1,1.428523931,2,105.2319161,3,-165.0061 002,0\O,1,1.428524091,2,108.8290575,3,-29.2034009,0\\Version=EM64L-G09 RevD.01\State=1-A\HF=-698.200157\MP2=-699.2351845\RMSD=5.850e-09\PG=C0 1 [X(H2O4S1)]\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 40.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 20:30:01 2017.