Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395883/Gau-1044434.inp" -scrdir="/scratch/webmo-1704971/395883/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1044435. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------- C2H6OS DMSO Cs -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.83085 B2 1.83085 B3 1.08882 B4 1.09077 B5 1.09008 B6 1.50125 B7 1.08882 B8 1.09008 B9 1.09077 A1 96.55078 A2 106.46573 A3 109.51375 A4 108.99255 A5 106.75493 A6 106.46573 A7 108.99255 A8 109.51375 D1 177.28386 D2 -63.73922 D3 58.47403 D4 109.73132 D5 -177.28386 D6 -58.47403 D7 63.73922 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.830847 3 6 0 1.818894 0.000000 2.039717 4 1 0 2.006508 0.049481 3.111112 5 1 0 2.232765 -0.922005 1.629355 6 1 0 2.232823 0.878600 1.544753 7 8 0 -0.485319 1.353113 2.263625 8 1 0 -1.042996 0.049481 -0.308618 9 1 0 0.538955 0.878600 -0.354760 10 1 0 0.454898 -0.922005 -0.364353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.830847 0.000000 3 C 2.732914 1.830847 0.000000 4 H 3.702369 2.380672 1.088823 0.000000 5 H 2.913783 2.424032 1.090770 1.786219 0.000000 6 H 2.853717 2.416462 1.090076 1.786655 1.802591 7 O 2.681501 1.501248 2.681501 2.937157 3.600894 8 H 1.088823 2.380672 3.702369 4.581924 3.928121 9 H 1.090076 2.416462 2.853717 3.854013 3.169840 10 H 1.090770 2.424032 2.913783 3.928121 2.671270 6 7 8 9 10 6 H 0.000000 7 O 2.851357 0.000000 8 H 3.854013 2.937157 0.000000 9 H 2.545062 2.851357 1.786655 0.000000 10 H 3.169840 3.600894 1.786219 1.802591 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258025 -0.789331 -1.366457 2 16 0 -0.258025 0.429191 0.000000 3 6 0 -0.258025 -0.789331 1.366457 4 1 0 -0.208544 -0.216289 2.290962 5 1 0 -1.180030 -1.371341 1.335635 6 1 0 0.620575 -1.427692 1.272531 7 8 0 1.095088 1.079446 0.000000 8 1 0 -0.208544 -0.216289 -2.290962 9 1 0 0.620575 -1.427692 -1.272531 10 1 0 -1.180030 -1.371341 -1.335635 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8697753 6.7349813 4.1077259 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 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 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 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 **** 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 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 **** 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 **** 8 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 **** 9 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 **** 10 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 **** There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.6092540617 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 152 RedAO= T EigKep= 1.64D-04 NBF= 89 63 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 89 63 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=101488630. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.286693036 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0022 ********************************************************************** 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') 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') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.95155 -19.08600 -10.20346 -10.20345 -8.02595 Alpha occ. eigenvalues -- -5.98864 -5.98802 -5.98208 -1.01628 -0.79707 Alpha occ. eigenvalues -- -0.72888 -0.61108 -0.47555 -0.46597 -0.46484 Alpha occ. eigenvalues -- -0.43439 -0.41126 -0.40047 -0.36400 -0.27887 Alpha occ. eigenvalues -- -0.23911 Alpha virt. eigenvalues -- -0.00443 0.00194 0.01497 0.02477 0.04023 Alpha virt. eigenvalues -- 0.04171 0.05048 0.05911 0.07029 0.07527 Alpha virt. eigenvalues -- 0.08868 0.10507 0.10847 0.12970 0.13221 Alpha virt. eigenvalues -- 0.14401 0.14827 0.15741 0.19272 0.21169 Alpha virt. eigenvalues -- 0.24956 0.25660 0.27282 0.27955 0.29942 Alpha virt. eigenvalues -- 0.29949 0.31404 0.32911 0.36155 0.36169 Alpha virt. eigenvalues -- 0.43097 0.43431 0.44099 0.46404 0.47074 Alpha virt. eigenvalues -- 0.48751 0.48948 0.56089 0.58715 0.60079 Alpha virt. eigenvalues -- 0.60584 0.66871 0.69019 0.71708 0.75159 Alpha virt. eigenvalues -- 0.75591 0.77639 0.80094 0.84264 0.86010 Alpha virt. eigenvalues -- 0.87119 0.89998 0.96879 0.97975 1.10294 Alpha virt. eigenvalues -- 1.10732 1.11655 1.14328 1.16950 1.22380 Alpha virt. eigenvalues -- 1.24098 1.41647 1.42172 1.52574 1.53741 Alpha virt. eigenvalues -- 1.54744 1.64872 1.66086 1.66485 1.72382 Alpha virt. eigenvalues -- 1.73461 1.77799 1.82899 1.87755 1.89558 Alpha virt. eigenvalues -- 1.92467 1.94444 2.03988 2.12134 2.15494 Alpha virt. eigenvalues -- 2.16091 2.18143 2.19563 2.21533 2.23224 Alpha virt. eigenvalues -- 2.25011 2.29352 2.33747 2.41854 2.49492 Alpha virt. eigenvalues -- 2.51566 2.54637 2.59405 2.64839 2.67246 Alpha virt. eigenvalues -- 2.70401 2.72792 2.86896 2.93633 3.08099 Alpha virt. eigenvalues -- 3.08498 3.15803 3.18409 3.27836 3.30525 Alpha virt. eigenvalues -- 3.35115 3.36754 3.37097 3.46742 3.67586 Alpha virt. eigenvalues -- 3.76489 4.14237 4.14954 4.17120 4.19506 Alpha virt. eigenvalues -- 5.05676 5.06574 5.19559 6.77692 6.80268 Alpha virt. eigenvalues -- 6.94522 6.96150 7.27322 8.13271 17.42956 Alpha virt. eigenvalues -- 17.54830 17.55889 23.91607 23.91616 49.93479 Alpha virt. eigenvalues -- 189.27453 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.95155 -19.08600 -10.20346 -10.20345 -8.02595 1 1 C 1S 0.00000 0.00001 0.39806 0.39806 -0.00002 2 2S -0.00001 -0.00003 0.32753 0.32753 -0.00002 3 2PX 0.00000 0.00004 -0.00005 -0.00007 -0.00000 4 2PY 0.00002 0.00002 0.00026 0.00020 0.00024 5 2PZ 0.00001 0.00000 0.00019 0.00031 0.00026 6 3S 0.00002 0.00036 0.01402 0.01399 0.00009 7 3PX 0.00000 -0.00012 0.00002 0.00014 0.00007 8 3PY -0.00000 -0.00003 -0.00111 -0.00079 -0.00028 9 3PZ -0.00000 0.00002 -0.00070 -0.00138 -0.00036 10 4S 0.00041 -0.00183 -0.00742 -0.00835 0.00608 11 4PX 0.00005 -0.00053 -0.00010 -0.00039 0.00070 12 4PY 0.00006 -0.00087 -0.00083 -0.00205 0.00102 13 4PZ 0.00007 -0.00101 -0.00230 -0.00209 0.00154 14 5S -0.00037 0.00704 -0.00549 -0.01178 -0.00487 15 5PX -0.00010 0.00060 0.00006 -0.00020 -0.00167 16 5PY -0.00010 0.00104 0.00035 -0.00187 -0.00134 17 5PZ -0.00009 0.00124 -0.00118 -0.00149 -0.00123 18 6D 0 0.00000 0.00001 -0.00000 -0.00011 -0.00002 19 6D+1 -0.00000 0.00002 0.00001 0.00003 -0.00004 20 6D-1 0.00001 0.00003 -0.00019 -0.00016 -0.00001 21 6D+2 -0.00000 -0.00001 0.00009 0.00009 0.00002 22 6D-2 0.00000 0.00001 -0.00000 0.00002 0.00001 23 7D 0 -0.00000 -0.00002 -0.00106 -0.00030 -0.00015 24 7D+1 0.00001 -0.00022 -0.00002 -0.00014 0.00016 25 7D-1 -0.00007 -0.00021 -0.00100 -0.00165 -0.00101 26 7D+2 0.00002 0.00007 0.00065 0.00052 0.00037 27 7D-2 -0.00003 -0.00008 0.00006 -0.00020 -0.00030 28 2 S 1S 0.41090 0.00000 0.00000 -0.00000 -0.11965 29 2S 0.65436 -0.00001 0.00000 -0.00001 -0.32031 30 3S 0.01538 0.00010 0.00000 0.00009 0.51845 31 4S -0.00469 -0.00030 0.00000 -0.00027 0.59103 32 5S 0.00214 0.00008 0.00000 -0.00020 0.05940 33 6S -0.00172 0.00528 0.00000 0.00875 -0.03679 34 7S 0.00042 -0.01522 0.00000 0.01827 0.00328 35 7PX 0.00031 -0.00270 0.00000 0.00054 0.00502 36 7PY -0.00017 0.00365 0.00000 -0.00264 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0.30745 14 5S 0.06008 15 5PX 0.00975 16 5PY 0.00808 17 5PZ 0.01005 18 6D 0 0.00267 19 6D+1 0.00021 20 6D-1 0.00307 21 6D+2 0.00106 22 6D-2 0.00347 23 7D 0 0.00616 24 7D+1 0.00315 25 7D-1 0.01175 26 7D+2 0.00508 27 7D-2 0.00675 28 2 S 1S 0.77459 29 2S 1.19203 30 3S 0.93128 31 4S 1.05531 32 5S 1.11832 33 6S 0.64600 34 7S -0.01692 35 7PX 0.01317 36 7PY 0.01569 37 7PZ 0.01186 38 8PX 0.62285 39 8PY 0.61989 40 8PZ 0.61736 41 9PX 1.33739 42 9PY 1.33879 43 9PZ 1.33994 44 10PX 0.37792 45 10PY 0.33527 46 10PZ 0.30560 47 11PX 0.63545 48 11PY 0.73326 49 11PZ 0.70301 50 12PX 0.09200 51 12PY 0.08934 52 12PZ 0.07242 53 13D 0 0.00750 54 13D+1 0.01153 55 13D-1 0.01942 56 13D+2 0.01923 57 13D-2 0.01359 58 14D 0 0.04189 59 14D+1 0.07981 60 14D-1 0.12139 61 14D+2 0.10837 62 14D-2 0.06174 63 3 C 1S 1.10327 64 2S 0.88541 65 2PX 0.22738 66 2PY 0.21129 67 2PZ 0.20883 68 3S 0.75882 69 3PX 0.50589 70 3PY 0.48487 71 3PZ 0.48210 72 4S 0.48059 73 4PX 0.32219 74 4PY 0.30759 75 4PZ 0.30745 76 5S 0.06008 77 5PX 0.00975 78 5PY 0.00808 79 5PZ 0.01005 80 6D 0 0.00267 81 6D+1 0.00021 82 6D-1 0.00307 83 6D+2 0.00106 84 6D-2 0.00347 85 7D 0 0.00616 86 7D+1 0.00315 87 7D-1 0.01175 88 7D+2 0.00508 89 7D-2 0.00675 90 4 H 1S 0.27671 91 2S 0.48457 92 3S 0.05240 93 4PX 0.00526 94 4PY 0.00748 95 4PZ 0.01361 96 5 H 1S 0.27626 97 2S 0.48737 98 3S 0.07179 99 4PX 0.01236 100 4PY 0.00872 101 4PZ 0.00522 102 6 H 1S 0.27598 103 2S 0.48564 104 3S 0.06302 105 4PX 0.01217 106 4PY 0.00916 107 4PZ 0.00494 108 7 O 1S 1.08405 109 2S 0.90910 110 2PX 0.27848 111 2PY 0.33617 112 2PZ 0.33885 113 3S 1.01791 114 3PX 0.61122 115 3PY 0.69524 116 3PZ 0.69562 117 4S 0.94880 118 4PX 0.43125 119 4PY 0.56833 120 4PZ 0.60580 121 5S -0.02212 122 5PX -0.01963 123 5PY 0.04025 124 5PZ 0.05990 125 6D 0 0.00030 126 6D+1 0.00032 127 6D-1 0.00009 128 6D+2 0.00058 129 6D-2 0.00071 130 7D 0 0.00384 131 7D+1 0.00762 132 7D-1 0.00134 133 7D+2 0.00906 134 7D-2 0.01133 135 8 H 1S 0.27671 136 2S 0.48457 137 3S 0.05240 138 4PX 0.00526 139 4PY 0.00748 140 4PZ 0.01361 141 9 H 1S 0.27598 142 2S 0.48564 143 3S 0.06302 144 4PX 0.01217 145 4PY 0.00916 146 4PZ 0.00494 147 10 H 1S 0.27626 148 2S 0.48737 149 3S 0.07179 150 4PX 0.01236 151 4PY 0.00872 152 4PZ 0.00522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.504035 -0.165033 0.036525 0.018396 -0.000100 -0.021722 2 S -0.165033 15.584243 -0.165033 -0.050113 -0.005799 -0.001164 3 C 0.036525 -0.165033 5.504035 0.399271 0.367721 0.391849 4 H 0.018396 -0.050113 0.399271 0.510797 -0.017898 -0.022201 5 H -0.000100 -0.005799 0.367721 -0.017898 0.542563 -0.028780 6 H -0.021722 -0.001164 0.391849 -0.022201 -0.028780 0.520121 7 O -0.113949 0.306270 -0.113949 0.002519 0.005134 0.005941 8 H 0.399271 -0.050113 0.018396 -0.000221 -0.000219 -0.000300 9 H 0.391849 -0.001164 -0.021722 -0.000300 -0.000068 0.007232 10 H 0.367721 -0.005799 -0.000100 -0.000219 -0.000837 -0.000068 7 8 9 10 1 C -0.113949 0.399271 0.391849 0.367721 2 S 0.306270 -0.050113 -0.001164 -0.005799 3 C -0.113949 0.018396 -0.021722 -0.000100 4 H 0.002519 -0.000221 -0.000300 -0.000219 5 H 0.005134 -0.000219 -0.000068 -0.000837 6 H 0.005941 -0.000300 0.007232 -0.000068 7 O 8.508849 0.002519 0.005941 0.005134 8 H 0.002519 0.510797 -0.022201 -0.017898 9 H 0.005941 -0.022201 0.520121 -0.028780 10 H 0.005134 -0.017898 -0.028780 0.542563 Mulliken charges: 1 1 C -0.416993 2 S 0.553707 3 C -0.416993 4 H 0.159969 5 H 0.138283 6 H 0.149092 7 O -0.614410 8 H 0.159969 9 H 0.149092 10 H 0.138283 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030351 2 S 0.553707 3 C 0.030351 7 O -0.614410 Electronic spatial extent (au): = 368.4902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5951 Y= -3.2518 Z= -0.0000 Tot= 4.1603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9866 YY= -34.5804 ZZ= -28.8639 XY= -2.2998 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8430 YY= -1.4368 ZZ= 4.2797 XY= -2.2998 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1043 YYY= -1.2808 ZZZ= -0.0000 XYY= -2.5673 XXY= -5.4625 XXZ= 0.0000 XZZ= -0.3714 YZZ= 1.7614 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.3022 YYYY= -172.7755 ZZZZ= -214.5525 XXXY= -26.3652 XXXZ= -0.0000 YYYX= -30.4007 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -46.2244 XXZZ= -56.6141 YYZZ= -66.7538 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -9.2534 N-N= 1.826092540617D+02 E-N=-1.674257848539D+03 KE= 5.520570464320D+02 Symmetry A' KE= 4.703658770746D+02 Symmetry A" KE= 8.169116935747D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.951549 121.055383 2 O -19.086002 29.131506 3 O -10.203457 15.955578 4 O -10.203453 15.955782 5 O -8.025946 18.435983 6 O -5.988643 17.588829 7 O -5.988020 17.593281 8 O -5.982077 17.609155 9 O -1.016279 2.743781 10 O -0.797066 1.849885 11 O -0.728882 1.390415 12 O -0.611075 2.193371 13 O -0.475545 1.097200 14 O -0.465974 1.200629 15 O -0.464836 1.405081 16 O -0.434387 1.040840 17 O -0.411255 2.086357 18 O -0.400469 1.368323 19 O -0.363998 2.027625 20 O -0.278874 2.092066 21 O -0.239111 2.207452 22 V -0.004435 0.407052 23 V 0.001940 0.891903 24 V 0.014969 1.044303 25 V 0.024770 0.782844 26 V 0.040227 0.668947 27 V 0.041712 0.352946 28 V 0.050482 0.976024 29 V 0.059113 0.269158 30 V 0.070291 0.330388 31 V 0.075272 0.276301 32 V 0.088676 0.509020 33 V 0.105065 0.514315 34 V 0.108469 0.798083 35 V 0.129695 0.364749 36 V 0.132206 1.222772 37 V 0.144009 1.152384 38 V 0.148272 1.040871 39 V 0.157409 0.627207 40 V 0.192717 0.798789 41 V 0.211688 0.708376 42 V 0.249563 0.834091 43 V 0.256604 0.752054 44 V 0.272816 0.792174 45 V 0.279550 0.690861 46 V 0.299423 1.049519 47 V 0.299485 0.991011 48 V 0.314038 0.916871 49 V 0.329105 1.229206 50 V 0.361546 1.115463 51 V 0.361686 1.016375 52 V 0.430973 1.258239 53 V 0.434306 1.128671 54 V 0.440992 1.368396 55 V 0.464040 1.226880 56 V 0.470740 1.162318 57 V 0.487510 1.137520 58 V 0.489477 1.627361 59 V 0.560894 1.718315 60 V 0.587145 1.641661 61 V 0.600789 1.759005 62 V 0.605843 1.800457 63 V 0.668707 1.629126 64 V 0.690189 1.798390 65 V 0.717084 2.404075 66 V 0.751592 2.201514 67 V 0.755907 2.334118 68 V 0.776386 1.731922 69 V 0.800938 1.624590 70 V 0.842638 2.098225 71 V 0.860099 1.729663 72 V 0.871191 1.926843 73 V 0.899983 2.646157 74 V 0.968787 1.620108 75 V 0.979748 1.802356 76 V 1.102942 1.735501 77 V 1.107324 1.942876 78 V 1.116552 2.562749 79 V 1.143283 2.598844 80 V 1.169496 2.768346 81 V 1.223799 2.364025 82 V 1.240981 2.778111 83 V 1.416467 2.098847 84 V 1.421723 2.090459 85 V 1.525743 4.104943 86 V 1.537406 2.418904 87 V 1.547441 2.707098 88 V 1.648718 2.813826 89 V 1.660864 3.163313 90 V 1.664845 3.082200 91 V 1.723823 3.204493 92 V 1.734606 3.429085 93 V 1.777995 2.753067 94 V 1.828990 3.148981 95 V 1.877553 4.008562 96 V 1.895579 2.987225 97 V 1.924672 4.449078 98 V 1.944442 4.388751 99 V 2.039876 3.908931 100 V 2.121340 4.029744 101 V 2.154937 4.011057 102 V 2.160913 4.043840 103 V 2.181431 4.042340 104 V 2.195633 3.410540 105 V 2.215325 3.729469 106 V 2.232243 3.262616 107 V 2.250106 4.282087 108 V 2.293516 4.294467 109 V 2.337468 4.181222 110 V 2.418543 4.300607 111 V 2.494923 4.313483 112 V 2.515664 5.164425 113 V 2.546372 4.308572 114 V 2.594048 3.943032 115 V 2.648392 3.993817 116 V 2.672462 4.050397 117 V 2.704009 4.176664 118 V 2.727919 5.302867 119 V 2.868961 4.527300 120 V 2.936327 4.869624 121 V 3.080994 6.024772 122 V 3.084979 6.069399 123 V 3.158026 5.716148 124 V 3.184093 5.969891 125 V 3.278357 5.032686 126 V 3.305246 5.635358 127 V 3.351151 5.885107 128 V 3.367537 6.026668 129 V 3.370967 5.297694 130 V 3.467418 5.738817 131 V 3.675863 5.487878 132 V 3.764890 5.652600 133 V 4.142374 6.127851 134 V 4.149538 6.113205 135 V 4.171202 6.229635 136 V 4.195055 6.303484 137 V 5.056759 11.803900 138 V 5.065742 11.788751 139 V 5.195590 12.221337 140 V 6.776922 10.150161 141 V 6.802679 10.171342 142 V 6.945218 10.350581 143 V 6.961501 10.362453 144 V 7.273217 11.650269 145 V 8.132713 29.795321 146 V 17.429564 55.728097 147 V 17.548295 55.835336 148 V 17.558892 55.845101 149 V 23.916067 60.352975 150 V 23.916157 60.358146 151 V 49.934790 123.720121 152 V 189.274531 487.422423 Total kinetic energy from orbitals= 5.520570464320D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H6OS DMSO Cs Storage needed: 70130 in NPA, 93007 in NBO (********** available) GSVD: LWork= 9664 too small for GESVD, short by 16496 words or 16496 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.07844 2 C 1 S Val( 2S) 1.20760 -0.36928 3 C 1 S Ryd( 3S) 0.00178 0.36154 4 C 1 S Ryd( 4S) 0.00128 1.01583 5 C 1 S Ryd( 5S) 0.00000 23.39765 6 C 1 px Val( 2p) 1.23374 -0.14045 7 C 1 px Ryd( 4p) 0.00132 0.56957 8 C 1 px Ryd( 3p) 0.00016 0.22266 9 C 1 px Ryd( 5p) 0.00002 3.11393 10 C 1 py Val( 2p) 1.15673 -0.15943 11 C 1 py Ryd( 4p) 0.00081 0.57679 12 C 1 py Ryd( 3p) 0.00018 0.21222 13 C 1 py Ryd( 5p) 0.00010 3.06913 14 C 1 pz Val( 2p) 1.15573 -0.16517 15 C 1 pz Ryd( 4p) 0.00194 0.63017 16 C 1 pz Ryd( 3p) 0.00066 0.19782 17 C 1 pz Ryd( 5p) 0.00006 3.08202 18 C 1 dxy Ryd( 3d) 0.00172 1.45961 19 C 1 dxy Ryd( 4d) 0.00008 3.21925 20 C 1 dxz Ryd( 3d) 0.00062 1.09162 21 C 1 dxz Ryd( 4d) 0.00006 2.94350 22 C 1 dyz Ryd( 3d) 0.00234 1.57379 23 C 1 dyz Ryd( 4d) 0.00012 3.22623 24 C 1 dx2y2 Ryd( 3d) 0.00108 1.24573 25 C 1 dx2y2 Ryd( 4d) 0.00003 3.02000 26 C 1 dz2 Ryd( 3d) 0.00144 1.37617 27 C 1 dz2 Ryd( 4d) 0.00011 3.20250 28 S 2 S Cor( 1S) 2.00000 -87.86750 29 S 2 S Cor( 2S) 1.99920 -8.88618 30 S 2 S Val( 3S) 1.50057 -0.65998 31 S 2 S Ryd( 4S) 0.02904 0.69667 32 S 2 S Ryd( 5S) 0.00102 0.71093 33 S 2 S Ryd( 6S) 0.00001 14.10090 34 S 2 S Ryd( 7S) 0.00000 182.62432 35 S 2 px Cor( 2p) 1.99989 -5.97508 36 S 2 px Val( 3p) 1.11833 -0.19364 37 S 2 px Ryd( 5p) 0.00955 1.01795 38 S 2 px Ryd( 4p) 0.00044 0.54521 39 S 2 px Ryd( 6p) 0.00063 1.37401 40 S 2 px Ryd( 7p) 0.00002 16.78721 41 S 2 py Cor( 2p) 1.99994 -5.97828 42 S 2 py Val( 3p) 1.09135 -0.20318 43 S 2 py Ryd( 5p) 0.00312 1.11316 44 S 2 py Ryd( 4p) 0.00122 0.36281 45 S 2 py Ryd( 6p) 0.00048 1.31719 46 S 2 py Ryd( 7p) 0.00000 16.58569 47 S 2 pz Cor( 2p) 1.99993 -5.98001 48 S 2 pz Val( 3p) 0.95073 -0.19546 49 S 2 pz Ryd( 5p) 0.00270 0.99460 50 S 2 pz Ryd( 4p) 0.00079 0.30887 51 S 2 pz Ryd( 6p) 0.00030 1.45689 52 S 2 pz Ryd( 7p) 0.00000 16.58457 53 S 2 dxy Ryd( 3d) 0.01427 0.75895 54 S 2 dxy Ryd( 4d) 0.00016 2.35250 55 S 2 dxz Ryd( 3d) 0.01535 0.66920 56 S 2 dxz Ryd( 4d) 0.00000 2.35852 57 S 2 dyz Ryd( 3d) 0.02712 0.89881 58 S 2 dyz Ryd( 4d) 0.00003 2.57493 59 S 2 dx2y2 Ryd( 3d) 0.02707 0.80597 60 S 2 dx2y2 Ryd( 4d) 0.00008 2.47100 61 S 2 dz2 Ryd( 3d) 0.00646 0.72849 62 S 2 dz2 Ryd( 4d) 0.00008 2.36659 63 C 3 S Cor( 1S) 1.99929 -10.07844 64 C 3 S Val( 2S) 1.20760 -0.36928 65 C 3 S Ryd( 3S) 0.00178 0.36154 66 C 3 S Ryd( 4S) 0.00128 1.01583 67 C 3 S Ryd( 5S) 0.00000 23.39765 68 C 3 px Val( 2p) 1.23374 -0.14045 69 C 3 px Ryd( 4p) 0.00132 0.56957 70 C 3 px Ryd( 3p) 0.00016 0.22266 71 C 3 px Ryd( 5p) 0.00002 3.11393 72 C 3 py Val( 2p) 1.15673 -0.15943 73 C 3 py Ryd( 4p) 0.00081 0.57679 74 C 3 py Ryd( 3p) 0.00018 0.21222 75 C 3 py Ryd( 5p) 0.00010 3.06913 76 C 3 pz Val( 2p) 1.15573 -0.16517 77 C 3 pz Ryd( 4p) 0.00194 0.63017 78 C 3 pz Ryd( 3p) 0.00066 0.19782 79 C 3 pz Ryd( 5p) 0.00006 3.08202 80 C 3 dxy Ryd( 3d) 0.00172 1.45961 81 C 3 dxy Ryd( 4d) 0.00008 3.21925 82 C 3 dxz Ryd( 3d) 0.00062 1.09162 83 C 3 dxz Ryd( 4d) 0.00006 2.94350 84 C 3 dyz Ryd( 3d) 0.00234 1.57379 85 C 3 dyz Ryd( 4d) 0.00012 3.22623 86 C 3 dx2y2 Ryd( 3d) 0.00108 1.24573 87 C 3 dx2y2 Ryd( 4d) 0.00003 3.02000 88 C 3 dz2 Ryd( 3d) 0.00144 1.37617 89 C 3 dz2 Ryd( 4d) 0.00011 3.20250 90 H 4 S Val( 1S) 0.77152 0.01316 91 H 4 S Ryd( 2S) 0.00076 0.85878 92 H 4 S Ryd( 3S) 0.00012 1.86110 93 H 4 px Ryd( 2p) 0.00012 1.86437 94 H 4 py Ryd( 2p) 0.00016 2.14711 95 H 4 pz Ryd( 2p) 0.00028 2.58923 96 H 5 S Val( 1S) 0.78510 -0.00387 97 H 5 S Ryd( 2S) 0.00115 0.91956 98 H 5 S Ryd( 3S) 0.00012 1.81074 99 H 5 px Ryd( 2p) 0.00024 2.48779 100 H 5 py Ryd( 2p) 0.00018 2.14947 101 H 5 pz Ryd( 2p) 0.00016 1.93858 102 H 6 S Val( 1S) 0.77783 0.00729 103 H 6 S Ryd( 2S) 0.00234 0.74590 104 H 6 S Ryd( 3S) 0.00009 2.00881 105 H 6 px Ryd( 2p) 0.00025 2.43596 106 H 6 py Ryd( 2p) 0.00021 2.22342 107 H 6 pz Ryd( 2p) 0.00015 1.93981 108 O 7 S Cor( 1S) 1.99985 -18.88230 109 O 7 S Val( 2S) 1.83869 -0.94734 110 O 7 S Ryd( 3S) 0.00107 0.87446 111 O 7 S Ryd( 4S) 0.00024 2.09440 112 O 7 S Ryd( 5S) 0.00000 49.60938 113 O 7 px Val( 2p) 1.50418 -0.29422 114 O 7 px Ryd( 3p) 0.00210 0.63663 115 O 7 px Ryd( 4p) 0.00029 1.02784 116 O 7 px Ryd( 5p) 0.00008 4.98536 117 O 7 py Val( 2p) 1.79186 -0.27178 118 O 7 py Ryd( 3p) 0.00254 0.53345 119 O 7 py Ryd( 4p) 0.00022 1.05667 120 O 7 py Ryd( 5p) 0.00003 5.01615 121 O 7 pz Val( 2p) 1.80963 -0.26309 122 O 7 pz Ryd( 3p) 0.00159 0.45002 123 O 7 pz Ryd( 4p) 0.00019 1.07131 124 O 7 pz Ryd( 5p) 0.00000 4.99241 125 O 7 dxy Ryd( 3d) 0.00927 1.75503 126 O 7 dxy Ryd( 4d) 0.00003 6.96478 127 O 7 dxz Ryd( 3d) 0.00590 1.68141 128 O 7 dxz Ryd( 4d) 0.00002 6.87718 129 O 7 dyz Ryd( 3d) 0.00122 1.57417 130 O 7 dyz Ryd( 4d) 0.00000 6.80976 131 O 7 dx2y2 Ryd( 3d) 0.00828 1.77565 132 O 7 dx2y2 Ryd( 4d) 0.00002 6.94287 133 O 7 dz2 Ryd( 3d) 0.00327 1.61511 134 O 7 dz2 Ryd( 4d) 0.00000 6.84112 135 H 8 S Val( 1S) 0.77152 0.01316 136 H 8 S Ryd( 2S) 0.00076 0.85878 137 H 8 S Ryd( 3S) 0.00012 1.86110 138 H 8 px Ryd( 2p) 0.00012 1.86437 139 H 8 py Ryd( 2p) 0.00016 2.14711 140 H 8 pz Ryd( 2p) 0.00028 2.58923 141 H 9 S Val( 1S) 0.77783 0.00729 142 H 9 S Ryd( 2S) 0.00234 0.74590 143 H 9 S Ryd( 3S) 0.00009 2.00881 144 H 9 px Ryd( 2p) 0.00025 2.43596 145 H 9 py Ryd( 2p) 0.00021 2.22342 146 H 9 pz Ryd( 2p) 0.00015 1.93981 147 H 10 S Val( 1S) 0.78510 -0.00387 148 H 10 S Ryd( 2S) 0.00115 0.91956 149 H 10 S Ryd( 3S) 0.00012 1.81074 150 H 10 px Ryd( 2p) 0.00024 2.48779 151 H 10 py Ryd( 2p) 0.00018 2.14947 152 H 10 pz Ryd( 2p) 0.00016 1.93858 WARNING: Population inversion found on atom C 1 Population inversion found on atom S 2 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.76900 1.99929 4.75380 0.01590 6.76900 S 2 1.20012 9.99895 4.66098 0.13994 14.79988 C 3 -0.76900 1.99929 4.75380 0.01590 6.76900 H 4 0.22704 0.00000 0.77152 0.00143 0.77296 H 5 0.21305 0.00000 0.78510 0.00185 0.78695 H 6 0.21913 0.00000 0.77783 0.00304 0.78087 O 7 -0.98057 1.99985 6.94436 0.03636 8.98057 H 8 0.22704 0.00000 0.77152 0.00143 0.77296 H 9 0.21913 0.00000 0.77783 0.00304 0.78087 H 10 0.21305 0.00000 0.78510 0.00185 0.78695 ======================================================================= * Total * -0.00000 15.99739 25.78186 0.22076 42.00000 Natural Population -------------------------------------------------------- Core 15.99739 ( 99.9837% of 16) Valence 25.78186 ( 99.1610% of 26) Natural Minimal Basis 41.77924 ( 99.4744% of 42) Natural Rydberg Basis 0.22076 ( 0.5256% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.55)3d( 0.01) S 2 [core]3S( 1.50)3p( 3.16)4S( 0.03)3d( 0.09)5p( 0.02) C 3 [core]2S( 1.21)2p( 3.55)3d( 0.01) H 4 1S( 0.77) H 5 1S( 0.79) H 6 1S( 0.78) O 7 [core]2S( 1.84)2p( 5.11)3p( 0.01)3d( 0.03) H 8 1S( 0.77) H 9 1S( 0.78) H 10 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.23245 0.76755 8 11 0 2 2 2 0.10 2(2) 1.90 41.23245 0.76755 8 11 0 2 2 2 0.10 3(1) 1.80 41.58243 0.41757 8 9 0 4 0 2 0.25 4(2) 1.80 41.58243 0.41757 8 9 0 4 0 2 0.25 5(1) 1.70 41.58243 0.41757 8 9 0 4 0 2 0.25 6(2) 1.70 41.58243 0.41757 8 9 0 4 0 2 0.25 7(1) 1.60 41.58243 0.41757 8 9 0 4 0 2 0.25 8(2) 1.60 41.58243 0.41757 8 9 0 4 0 2 0.25 9(1) 1.50 41.58243 0.41757 8 9 0 4 0 2 0.25 10(2) 1.50 41.58243 0.41757 8 9 0 4 0 2 0.25 11(1) 1.80 41.58243 0.41757 8 9 0 4 0 2 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99738 ( 99.984% of 16) Valence Lewis 25.58505 ( 98.404% of 26) ================== ============================ Total Lewis 41.58243 ( 99.006% of 42) ----------------------------------------------------- Valence non-Lewis 0.29381 ( 0.700% of 42) Rydberg non-Lewis 0.12376 ( 0.295% of 42) ================== ============================ Total non-Lewis 0.41757 ( 0.994% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98640) BD ( 1) C 1 - S 2 ( 52.58%) 0.7251* C 1 s( 21.03%)p 3.75( 78.77%)d 0.01( 0.19%) 0.0002 0.4583 -0.0154 -0.0042 -0.0007 -0.0048 -0.0049 -0.0017 -0.0008 0.5736 -0.0068 -0.0087 -0.0019 0.6767 0.0171 -0.0156 -0.0032 -0.0011 0.0009 -0.0033 0.0018 0.0362 -0.0039 -0.0155 0.0014 0.0187 -0.0027 ( 47.42%) 0.6886* S 2 s( 15.03%)p 5.56( 83.59%)d 0.09( 1.38%) -0.0000 0.0000 0.3841 -0.0523 0.0066 0.0014 -0.0000 -0.0000 0.0536 -0.0260 -0.0013 0.0025 -0.0002 -0.0000 -0.5846 -0.0025 0.0104 0.0048 -0.0003 0.0000 -0.6997 -0.0294 0.0043 0.0023 -0.0013 -0.0043 0.0003 0.0024 -0.0002 0.0975 -0.0017 -0.0606 0.0019 0.0251 0.0010 2. (1.99143) BD ( 1) C 1 - H 8 ( 61.45%) 0.7839* C 1 s( 25.91%)p 2.85( 73.97%)d 0.00( 0.12%) 0.0000 0.5090 0.0045 0.0044 0.0002 0.0373 -0.0018 -0.0015 -0.0003 0.4544 0.0059 0.0002 0.0002 -0.7292 0.0045 -0.0090 -0.0009 0.0018 0.0003 0.0001 -0.0013 -0.0258 -0.0046 -0.0155 0.0016 0.0149 0.0037 ( 38.55%) 0.6209* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 -0.0002 -0.0009 -0.0072 0.0150 3. (1.99360) BD ( 1) C 1 - H 9 ( 61.36%) 0.7833* C 1 s( 26.75%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0001 0.5172 0.0069 0.0015 0.0002 0.6862 -0.0033 0.0003 0.0008 -0.5036 0.0049 -0.0046 -0.0015 0.0820 0.0096 -0.0023 -0.0002 -0.0249 -0.0050 0.0113 -0.0019 -0.0019 -0.0010 0.0087 0.0020 -0.0128 -0.0040 ( 38.64%) 0.6216* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0050 0.0000 -0.0142 0.0105 0.0003 4. (1.98917) BD ( 1) C 1 - H 10 ( 60.78%) 0.7796* C 1 s( 26.26%)p 2.80( 73.62%)d 0.00( 0.12%) 0.0001 -0.5124 -0.0055 -0.0017 -0.0001 0.7253 -0.0051 0.0026 0.0007 0.4567 -0.0088 0.0034 0.0002 -0.0356 -0.0104 0.0032 -0.0003 -0.0245 -0.0046 0.0095 -0.0026 0.0007 0.0007 -0.0168 -0.0008 0.0140 0.0037 ( 39.22%) 0.6262* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0024 0.0002 -0.0140 -0.0101 -0.0021 5. (1.98640) BD ( 1) S 2 - C 3 ( 47.42%) 0.6886* S 2 s( 15.03%)p 5.56( 83.59%)d 0.09( 1.38%) -0.0000 0.0000 0.3841 -0.0523 0.0066 0.0014 -0.0000 -0.0000 0.0536 -0.0260 -0.0013 0.0025 -0.0002 -0.0000 -0.5846 -0.0025 0.0104 0.0048 -0.0003 -0.0000 0.6997 0.0294 -0.0043 -0.0023 0.0013 -0.0043 0.0003 -0.0024 0.0002 -0.0975 0.0017 -0.0606 0.0019 0.0251 0.0010 ( 52.58%) 0.7251* C 3 s( 21.03%)p 3.75( 78.77%)d 0.01( 0.19%) 0.0002 0.4583 -0.0154 -0.0042 -0.0007 -0.0048 -0.0049 -0.0017 -0.0008 0.5736 -0.0068 -0.0087 -0.0019 -0.6767 -0.0171 0.0156 0.0032 -0.0011 0.0009 0.0033 -0.0018 -0.0362 0.0039 -0.0155 0.0014 0.0187 -0.0027 6. (1.99198) BD ( 1) S 2 - O 7 ( 36.26%) 0.6021* S 2 s( 20.39%)p 3.85( 78.59%)d 0.05( 1.02%) -0.0000 0.0002 0.4363 -0.1152 -0.0165 -0.0020 0.0001 -0.0001 0.8073 0.0474 0.0022 0.0042 -0.0038 -0.0001 0.3595 0.0475 0.0179 0.0124 -0.0006 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0560 0.0143 -0.0000 0.0000 -0.0000 0.0000 0.0673 0.0088 -0.0469 -0.0089 ( 63.74%) 0.7984* O 7 s( 21.35%)p 3.64( 77.67%)d 0.05( 0.98%) 0.0000 0.4615 -0.0225 0.0022 -0.0001 -0.7972 0.0315 0.0073 0.0018 -0.3737 0.0197 0.0099 0.0010 0.0000 0.0000 0.0000 0.0000 0.0688 0.0008 0.0000 0.0000 0.0000 0.0000 0.0526 0.0004 -0.0483 -0.0007 7. (1.99143) BD ( 1) C 3 - H 4 ( 61.45%) 0.7839* C 3 s( 25.91%)p 2.85( 73.97%)d 0.00( 0.12%) 0.0000 0.5090 0.0045 0.0044 0.0002 0.0373 -0.0018 -0.0015 -0.0003 0.4544 0.0059 0.0002 0.0002 0.7292 -0.0045 0.0090 0.0009 0.0018 0.0003 -0.0001 0.0013 0.0258 0.0046 -0.0155 0.0016 0.0149 0.0037 ( 38.55%) 0.6209* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 -0.0002 -0.0009 -0.0072 -0.0150 8. (1.98917) BD ( 1) C 3 - H 5 ( 60.78%) 0.7796* C 3 s( 26.26%)p 2.80( 73.62%)d 0.00( 0.12%) 0.0001 -0.5124 -0.0055 -0.0017 -0.0001 0.7253 -0.0051 0.0026 0.0007 0.4567 -0.0088 0.0034 0.0002 0.0356 0.0104 -0.0032 0.0003 -0.0245 -0.0046 -0.0095 0.0026 -0.0007 -0.0007 -0.0168 -0.0008 0.0140 0.0037 ( 39.22%) 0.6262* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0024 0.0002 -0.0140 -0.0101 0.0021 9. (1.99360) BD ( 1) C 3 - H 6 ( 61.36%) 0.7833* C 3 s( 26.75%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0001 0.5172 0.0069 0.0015 0.0002 0.6862 -0.0033 0.0003 0.0008 -0.5036 0.0049 -0.0046 -0.0015 -0.0820 -0.0096 0.0023 0.0002 -0.0249 -0.0050 -0.0113 0.0019 0.0019 0.0010 0.0087 0.0020 -0.0128 -0.0040 ( 38.64%) 0.6216* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0050 0.0000 -0.0142 0.0105 -0.0003 10. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 11. (2.00000) CR ( 1) S 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 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 12. (1.99920) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 13. (1.99989) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 14. (1.99994) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 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 15. (1.99993) CR ( 5) S 2 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 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 16. (1.99929) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 17. (1.99985) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 18. (1.97418) LP ( 1) S 2 s( 51.37%)p 0.95( 48.56%)d 0.00( 0.07%) -0.0000 0.0001 0.7145 0.0569 0.0002 -0.0002 -0.0000 0.0001 -0.5612 0.0421 -0.0029 -0.0059 -0.0006 0.0000 0.4105 -0.0177 -0.0003 -0.0023 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0168 0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0126 0.0009 0.0147 -0.0022 19. (1.99397) LP ( 1) O 7 s( 77.74%)p 0.29( 22.23%)d 0.00( 0.03%) -0.0001 0.8817 0.0076 -0.0007 0.0000 0.4603 -0.0105 0.0002 0.0053 0.1011 -0.0086 -0.0013 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0001 0.0075 0.0004 20. (1.88674) LP ( 2) O 7 s( 0.85%)p99.99( 98.76%)d 0.45( 0.38%) -0.0002 0.0923 0.0018 0.0002 -0.0001 -0.3780 -0.0110 -0.0056 0.0016 0.9189 0.0131 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0391 0.0002 0.0000 0.0000 0.0000 0.0000 0.0478 -0.0006 0.0043 -0.0003 21. (1.81697) LP ( 3) O 7 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0122 0.0021 -0.0012 0.0000 0.0000 -0.0568 0.0002 -0.0257 -0.0005 0.0000 0.0000 0.0000 0.0000 22. (0.00279) RY*( 1) C 1 s( 30.22%)p 1.90( 57.40%)d 0.41( 12.37%) -0.0000 0.0096 0.5218 0.1727 -0.0101 0.0045 0.4774 0.0564 0.0000 0.0180 0.2078 0.0148 -0.1150 0.0184 -0.5223 -0.0770 -0.0831 0.1418 -0.0563 0.1622 -0.0700 -0.0504 0.1144 -0.0109 -0.0288 -0.2115 0.0890 23. (0.00223) RY*( 2) C 1 s( 59.15%)p 0.49( 29.03%)d 0.20( 11.82%) 0.0000 0.0031 -0.4376 0.6325 -0.0012 0.0047 0.0565 0.1556 -0.0599 -0.0164 -0.3282 -0.0311 0.0602 -0.0001 -0.2778 -0.2636 -0.0075 0.2096 0.0352 0.1101 -0.0065 -0.0513 -0.0421 -0.0343 0.0421 0.2310 -0.0107 24. (0.00129) RY*( 3) C 1 s( 26.73%)p 2.44( 65.26%)d 0.30( 8.01%) -0.0000 0.0061 0.3556 0.3753 -0.0027 -0.0124 -0.6454 -0.2144 0.0525 0.0028 -0.1674 -0.0159 -0.1371 0.0079 -0.2314 0.2695 -0.1176 -0.2185 0.0623 -0.0283 -0.0132 -0.0381 0.0928 -0.1202 0.0360 -0.0317 -0.0266 25. (0.00050) RY*( 4) C 1 s( 3.00%)p18.84( 56.49%)d13.52( 40.52%) 0.0000 -0.0022 0.1684 -0.0402 0.0011 0.0001 0.0544 0.1379 -0.0438 0.0032 -0.6063 0.1326 -0.1338 -0.0072 0.3427 -0.1163 0.0828 0.1537 0.0317 0.2087 -0.0466 0.0665 0.1447 -0.2674 0.1023 -0.4770 -0.0014 26. (0.00030) RY*( 5) C 1 s( 4.90%)p 2.03( 9.93%)d17.38( 85.17%) -0.0000 -0.0007 -0.0748 0.2082 -0.0077 0.0044 0.1955 0.0359 0.0963 0.0003 0.0373 0.1523 -0.1163 0.0117 0.0795 -0.0764 -0.0100 -0.1896 -0.0345 -0.7367 0.2532 -0.2794 0.0985 -0.2142 0.0968 -0.1978 0.1600 27. (0.00018) RY*( 6) C 1 s( 15.44%)p 2.84( 43.83%)d 2.64( 40.73%) -0.0000 -0.0088 0.0155 0.3925 0.0073 0.0087 0.0024 -0.0441 -0.0978 0.0191 0.3320 -0.0691 -0.0100 0.0218 0.5077 0.2207 -0.0658 0.2724 0.0620 0.2086 -0.0464 -0.4667 0.1124 0.1930 -0.0150 -0.1248 -0.0101 28. (0.00014) RY*( 7) C 1 s( 0.97%)p92.79( 89.64%)d 9.73( 9.40%) -0.0000 0.0103 0.0835 0.0420 0.0287 0.0057 0.3094 0.0279 -0.0230 0.0002 -0.2777 -0.3244 0.2677 0.0007 -0.0424 0.6883 0.2641 0.1135 -0.0646 -0.1473 0.0922 0.0166 -0.0618 -0.1196 0.0267 0.1221 -0.1126 29. (0.00004) RY*( 8) C 1 s( 2.35%)p12.48( 29.34%)d29.05( 68.31%) 30. (0.00001) RY*( 9) C 1 s( 2.12%)p39.65( 84.06%)d 6.52( 13.81%) 31. (0.00000) RY*(10) C 1 s( 0.33%)p99.99( 97.01%)d 8.05( 2.66%) 32. (0.00000) RY*(11) C 1 s( 99.82%)p 0.00( 0.14%)d 0.00( 0.04%) 33. (0.00000) RY*(12) C 1 s( 1.66%)p58.86( 97.45%)d 0.54( 0.89%) 34. (0.00000) RY*(13) C 1 s( 4.69%)p 3.16( 14.81%)d17.17( 80.51%) 35. (0.00000) RY*(14) C 1 s( 0.24%)p10.23( 2.50%)d99.99( 97.26%) 36. (0.00000) RY*(15) C 1 s( 5.03%)p14.80( 74.50%)d 4.07( 20.47%) 37. (0.00000) RY*(16) C 1 s( 0.10%)p66.72( 6.79%)d99.99( 93.11%) 38. (0.00000) RY*(17) C 1 s( 16.22%)p 1.03( 16.77%)d 4.13( 67.02%) 39. (0.00000) RY*(18) C 1 s( 2.76%)p 3.21( 8.87%)d31.97( 88.36%) 40. (0.00000) RY*(19) C 1 s( 4.98%)p17.65( 87.94%)d 1.42( 7.07%) 41. (0.00000) RY*(20) C 1 s( 0.58%)p 4.18( 2.44%)d99.99( 96.97%) 42. (0.00001) RY*(21) C 1 s( 18.72%)p 1.20( 22.45%)d 3.14( 58.84%) 43. (0.00001) RY*(22) C 1 s( 0.02%)p99.99( 3.86%)d99.99( 96.13%) 44. (0.04087) RY*( 1) S 2 s( 15.53%)p 0.68( 10.56%)d 4.76( 73.91%) -0.0000 -0.0000 0.0247 0.3903 -0.0483 -0.0050 -0.0000 0.0000 0.0412 0.2704 -0.0438 -0.0474 0.0035 0.0000 -0.1047 0.0224 -0.1225 0.0094 0.0014 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.4793 -0.0024 -0.0000 -0.0000 -0.0000 0.0000 0.7012 -0.0126 -0.1315 0.0139 45. (0.03684) RY*( 2) S 2 s( 0.00%)p 1.00( 7.19%)d12.91( 92.81%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1128 -0.2205 0.1008 -0.0193 -0.0024 -0.0000 -0.0000 0.6357 0.0047 0.7235 -0.0233 0.0000 -0.0000 -0.0000 0.0000 46. (0.00504) RY*( 3) S 2 s( 0.43%)p20.03( 8.61%)d99.99( 90.96%) 0.0000 -0.0000 -0.0050 0.0040 0.0652 0.0010 -0.0009 0.0000 0.0814 0.0942 0.1889 0.0149 0.0199 0.0000 0.0660 -0.1266 0.1139 -0.0305 0.0030 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.6303 -0.0086 -0.0000 -0.0000 -0.0000 0.0000 -0.3009 -0.0102 0.6493 -0.0026 47. (0.00400) RY*( 4) S 2 s( 25.93%)p 1.11( 28.70%)d 1.75( 45.37%) 0.0000 -0.0000 0.0324 0.5080 0.0082 0.0100 0.0013 0.0000 0.1026 -0.0178 0.0069 -0.2421 -0.0064 0.0000 0.0168 -0.4553 -0.0970 -0.0174 -0.0124 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.1452 0.0274 0.0000 0.0000 0.0000 -0.0000 -0.4808 0.0141 -0.4478 -0.0034 48. (0.00270) RY*( 5) S 2 s( 13.40%)p 4.01( 53.80%)d 2.45( 32.80%) 0.0000 -0.0000 0.0345 0.3635 0.0108 0.0233 0.0019 0.0000 0.0662 -0.5957 -0.2011 -0.2711 -0.0238 0.0000 0.0129 -0.1834 -0.0240 -0.1729 -0.0033 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2431 0.0226 0.0000 0.0000 0.0000 -0.0000 0.2503 0.0291 0.4522 -0.0202 49. (0.00135) RY*( 6) S 2 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0688 -0.1084 -0.4319 0.2834 0.0023 -0.0000 -0.0000 0.6570 -0.0085 -0.5296 0.0668 0.0000 -0.0000 -0.0000 0.0000 50. (0.00111) RY*( 7) S 2 s( 60.34%)p 0.54( 32.85%)d 0.11( 6.80%) 0.0000 -0.0000 0.0112 0.0056 0.7750 -0.0521 0.0010 0.0000 0.0020 -0.1908 0.1539 0.0826 0.0112 0.0000 0.0093 0.1389 0.2288 -0.4355 0.0114 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1158 -0.0311 -0.0000 -0.0000 0.0000 -0.0000 0.0593 -0.0336 -0.2175 0.0409 51. (0.00053) RY*( 8) S 2 s( 0.00%)p 1.00( 73.15%)d 0.37( 26.85%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0572 0.3395 0.6014 -0.5010 0.0132 -0.0000 -0.0000 0.3956 -0.0154 -0.3332 -0.0282 -0.0000 -0.0000 -0.0000 0.0000 52. (0.00016) RY*( 9) S 2 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0054 0.8643 -0.0627 0.4385 0.0186 0.0000 0.0000 0.0828 -0.0662 0.2122 -0.0102 -0.0000 0.0000 0.0000 -0.0000 53. (0.00007) RY*(10) S 2 s( 19.43%)p 3.22( 62.56%)d 0.93( 18.01%) 54. (0.00000) RY*(11) S 2 s( 12.76%)p 6.76( 86.25%)d 0.08( 0.99%) 55. (0.00000) RY*(12) S 2 s( 0.10%)p99.99( 99.85%)d 0.51( 0.05%) 56. (0.00000) RY*(13) S 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 57. (0.00000) RY*(14) S 2 s( 19.81%)p 2.85( 56.40%)d 1.20( 23.78%) 58. (0.00000) RY*(15) S 2 s( 0.00%)p 1.00( 98.06%)d 0.02( 1.94%) 59. (0.00000) RY*(16) S 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 60. (0.00001) RY*(17) S 2 s( 4.49%)p20.20( 90.74%)d 1.06( 4.77%) 61. (0.00000) RY*(18) S 2 s( 0.79%)p 1.30( 1.02%)d99.99( 98.19%) 62. (0.00001) RY*(19) S 2 s( 18.05%)p 4.45( 80.36%)d 0.09( 1.59%) 63. (0.00000) RY*(20) S 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 64. (0.00000) RY*(21) S 2 s( 0.09%)p99.99( 99.80%)d 1.26( 0.11%) 65. (0.00000) RY*(22) S 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 66. (0.00001) RY*(23) S 2 s( 5.33%)p16.66( 88.76%)d 1.11( 5.91%) 67. (0.00000) RY*(24) S 2 s( 0.81%)p 1.74( 1.42%)d99.99( 97.77%) 68. (0.00000) RY*(25) S 2 s( 99.83%)p 0.00( 0.09%)d 0.00( 0.08%) 69. (0.00000) RY*(26) S 2 s( 1.05%)p 1.89( 1.99%)d92.11( 96.95%) 70. (0.00279) RY*( 1) C 3 s( 30.22%)p 1.90( 57.40%)d 0.41( 12.37%) -0.0000 0.0096 0.5218 0.1727 -0.0101 0.0045 0.4774 0.0564 0.0000 0.0180 0.2078 0.0148 -0.1150 -0.0184 0.5223 0.0770 0.0831 0.1418 -0.0563 -0.1622 0.0700 0.0504 -0.1144 -0.0109 -0.0288 -0.2115 0.0890 71. (0.00223) RY*( 2) C 3 s( 59.15%)p 0.49( 29.03%)d 0.20( 11.82%) 0.0000 0.0031 -0.4376 0.6325 -0.0012 0.0047 0.0565 0.1556 -0.0599 -0.0164 -0.3282 -0.0311 0.0602 0.0001 0.2778 0.2636 0.0075 0.2096 0.0352 -0.1101 0.0065 0.0513 0.0421 -0.0343 0.0421 0.2310 -0.0107 72. (0.00129) RY*( 3) C 3 s( 26.73%)p 2.44( 65.26%)d 0.30( 8.01%) -0.0000 0.0061 0.3556 0.3753 -0.0027 -0.0124 -0.6454 -0.2144 0.0525 0.0028 -0.1674 -0.0159 -0.1371 -0.0079 0.2314 -0.2695 0.1176 -0.2185 0.0623 0.0283 0.0132 0.0381 -0.0928 -0.1202 0.0360 -0.0317 -0.0266 73. (0.00050) RY*( 4) C 3 s( 3.00%)p18.84( 56.49%)d13.52( 40.52%) 0.0000 -0.0022 0.1684 -0.0402 0.0011 0.0001 0.0544 0.1379 -0.0438 0.0032 -0.6063 0.1326 -0.1338 0.0072 -0.3427 0.1163 -0.0828 0.1537 0.0317 -0.2087 0.0466 -0.0665 -0.1447 -0.2674 0.1023 -0.4770 -0.0014 74. (0.00030) RY*( 5) C 3 s( 4.90%)p 2.03( 9.93%)d17.38( 85.17%) -0.0000 -0.0007 -0.0748 0.2082 -0.0077 0.0044 0.1955 0.0359 0.0963 0.0003 0.0373 0.1523 -0.1163 -0.0117 -0.0795 0.0764 0.0100 -0.1896 -0.0345 0.7367 -0.2532 0.2794 -0.0985 -0.2142 0.0968 -0.1978 0.1600 75. (0.00018) RY*( 6) C 3 s( 15.44%)p 2.84( 43.83%)d 2.64( 40.73%) -0.0000 -0.0088 0.0155 0.3925 0.0073 0.0087 0.0024 -0.0441 -0.0978 0.0191 0.3320 -0.0691 -0.0100 -0.0218 -0.5077 -0.2207 0.0658 0.2724 0.0620 -0.2086 0.0464 0.4667 -0.1124 0.1930 -0.0150 -0.1248 -0.0101 76. (0.00014) RY*( 7) C 3 s( 0.97%)p92.79( 89.64%)d 9.73( 9.40%) -0.0000 0.0103 0.0835 0.0420 0.0287 0.0057 0.3094 0.0279 -0.0230 0.0002 -0.2777 -0.3244 0.2677 -0.0007 0.0424 -0.6883 -0.2641 0.1135 -0.0646 0.1473 -0.0922 -0.0166 0.0618 -0.1196 0.0267 0.1221 -0.1126 77. (0.00004) RY*( 8) C 3 s( 2.35%)p12.48( 29.34%)d29.05( 68.31%) 78. (0.00001) RY*( 9) C 3 s( 2.12%)p39.65( 84.06%)d 6.52( 13.81%) 79. (0.00000) RY*(10) C 3 s( 0.33%)p99.99( 97.01%)d 8.05( 2.66%) 80. (0.00000) RY*(11) C 3 s( 99.82%)p 0.00( 0.14%)d 0.00( 0.04%) 81. (0.00000) RY*(12) C 3 s( 1.66%)p58.86( 97.45%)d 0.54( 0.89%) 82. (0.00000) RY*(13) C 3 s( 4.69%)p 3.16( 14.81%)d17.17( 80.51%) 83. (0.00000) RY*(14) C 3 s( 0.24%)p10.23( 2.50%)d99.99( 97.26%) 84. (0.00000) RY*(15) C 3 s( 5.03%)p14.80( 74.50%)d 4.07( 20.47%) 85. (0.00000) RY*(16) C 3 s( 0.10%)p66.72( 6.79%)d99.99( 93.11%) 86. (0.00000) RY*(17) C 3 s( 16.22%)p 1.03( 16.77%)d 4.13( 67.02%) 87. (0.00000) RY*(18) C 3 s( 2.76%)p 3.21( 8.87%)d31.97( 88.36%) 88. (0.00000) RY*(19) C 3 s( 4.98%)p17.65( 87.94%)d 1.42( 7.07%) 89. (0.00000) RY*(20) C 3 s( 0.58%)p 4.18( 2.44%)d99.99( 96.97%) 90. (0.00001) RY*(21) C 3 s( 18.72%)p 1.20( 22.45%)d 3.14( 58.84%) 91. (0.00001) RY*(22) C 3 s( 0.02%)p99.99( 3.86%)d99.99( 96.13%) 92. (0.00080) RY*( 1) H 4 s( 94.49%)p 0.06( 5.51%) -0.0030 0.9721 -0.0010 -0.0172 0.1121 -0.2055 93. (0.00012) RY*( 2) H 4 s( 96.77%)p 0.03( 3.23%) 0.0031 0.0224 0.9835 -0.0011 0.0946 0.1529 94. (0.00012) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) -0.0007 0.0053 0.0188 0.9950 -0.0483 -0.0847 95. (0.00012) RY*( 4) H 4 s( 4.06%)p23.62( 95.94%) 0.0011 0.2015 0.0006 -0.0004 -0.8475 0.4911 96. (0.00006) RY*( 5) H 4 s( 4.67%)p20.43( 95.33%) 97. (0.00121) RY*( 1) H 5 s( 94.47%)p 0.06( 5.53%) -0.0047 0.9719 -0.0043 0.0251 0.1693 -0.1613 98. (0.00014) RY*( 2) H 5 s( 36.33%)p 1.75( 63.67%) 0.0027 0.1408 0.5860 -0.0754 -0.0257 0.7940 99. (0.00012) RY*( 3) H 5 s( 50.81%)p 0.97( 49.19%) 0.0049 -0.0831 0.7079 -0.4361 0.0377 -0.5480 100. (0.00010) RY*( 4) H 5 s( 7.08%)p13.12( 92.92%) 101. (0.00005) RY*( 5) H 5 s( 11.34%)p 7.81( 88.66%) 102. (0.00237) RY*( 1) H 6 s( 99.55%)p 0.00( 0.45%) -0.0053 0.9977 -0.0004 0.0081 0.0423 -0.0517 103. (0.00016) RY*( 2) H 6 s( 7.04%)p13.21( 92.96%) 0.0063 0.0633 0.2575 0.0757 -0.5067 0.8168 104. (0.00012) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 0.0020 0.0133 0.0122 -0.4232 -0.7847 -0.4525 105. (0.00010) RY*( 4) H 6 s( 53.63%)p 0.86( 46.37%) 0.0092 -0.0180 0.7320 0.5778 -0.1012 -0.3458 106. (0.00006) RY*( 5) H 6 s( 39.79%)p 1.51( 60.21%) 107. (0.00224) RY*( 1) O 7 s( 6.79%)p12.84( 87.24%)d 0.88( 5.97%) -0.0000 -0.0048 0.0043 0.2605 0.0048 0.0007 0.3152 -0.0907 -0.0116 0.0229 -0.8586 0.1568 -0.0491 -0.0000 -0.0000 -0.0000 -0.0000 0.1547 -0.1090 -0.0000 -0.0000 -0.0000 -0.0000 0.0039 0.0788 -0.1295 0.0297 108. (0.00148) RY*( 2) O 7 s( 0.00%)p 1.00( 97.73%)d 0.02( 2.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.9435 -0.2944 0.0162 0.0000 0.0000 -0.0898 0.1053 0.0372 0.0462 0.0000 0.0000 0.0000 0.0000 109. (0.00038) RY*( 3) O 7 s( 55.35%)p 0.42( 23.43%)d 0.38( 21.22%) 0.0000 0.0152 0.6399 0.3790 -0.0142 -0.0489 0.0146 0.4706 0.0918 -0.0248 -0.0245 -0.0181 0.0174 -0.0000 -0.0000 -0.0000 -0.0000 -0.3659 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.2176 0.0169 0.1748 0.0056 110. (0.00023) RY*( 4) O 7 s( 30.12%)p 1.96( 58.96%)d 0.36( 10.93%) 0.0000 0.0102 0.5015 -0.2225 0.0079 -0.0470 -0.4291 -0.5521 -0.0581 -0.0057 -0.1847 -0.2410 -0.0530 0.0000 0.0000 0.0000 0.0000 0.1280 -0.0409 0.0000 0.0000 0.0000 0.0000 -0.2970 -0.0220 0.0398 0.0307 111. (0.00020) RY*( 5) O 7 s( 21.35%)p 2.02( 43.18%)d 1.66( 35.47%) -0.0000 -0.0208 0.4455 0.1204 -0.0113 0.0589 0.4971 -0.1498 0.1332 0.0321 0.3261 -0.1768 0.0491 0.0000 0.0000 0.0000 0.0000 0.4415 -0.0025 0.0000 0.0000 0.0000 0.0000 0.2698 -0.0095 -0.2947 0.0081 112. (0.00006) RY*( 6) O 7 s( 0.00%)p 1.00( 93.24%)d 0.07( 6.76%) 113. (0.00005) RY*( 7) O 7 s( 27.81%)p 0.97( 27.10%)d 1.62( 45.09%) 114. (0.00003) RY*( 8) O 7 s( 0.00%)p 1.00( 2.49%)d39.10( 97.51%) 115. (0.00003) RY*( 9) O 7 s( 1.93%)p 2.70( 5.22%)d48.01( 92.84%) 116. (0.00000) RY*(10) O 7 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 117. (0.00000) RY*(11) O 7 s( 1.16%)p84.88( 98.35%)d 0.43( 0.49%) 118. (0.00000) RY*(12) O 7 s( 0.00%)p 1.00( 98.29%)d 0.02( 1.71%) 119. (0.00000) RY*(13) O 7 s( 43.52%)p 0.73( 31.80%)d 0.57( 24.68%) 120. (0.00000) RY*(14) O 7 s( 1.19%)p 1.09( 1.30%)d81.83( 97.50%) 121. (0.00000) RY*(15) O 7 s( 5.84%)p16.00( 93.48%)d 0.12( 0.68%) 122. (0.00000) RY*(16) O 7 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 123. (0.00000) RY*(17) O 7 s( 0.00%)p 1.00( 6.60%)d14.14( 93.40%) 124. (0.00000) RY*(18) O 7 s( 0.00%)p 1.00( 1.09%)d90.44( 98.91%) 125. (0.00001) RY*(19) O 7 s( 4.32%)p 7.52( 32.49%)d14.62( 63.18%) 126. (0.00000) RY*(20) O 7 s( 0.37%)p 1.53( 0.57%)d99.99( 99.06%) 127. (0.00000) RY*(21) O 7 s( 0.31%)p99.99( 98.06%)d 5.35( 1.63%) 128. (0.00000) RY*(22) O 7 s( 0.04%)p 3.45( 0.12%)d99.99( 99.84%) 129. (0.00080) RY*( 1) H 8 s( 94.49%)p 0.06( 5.51%) -0.0030 0.9721 -0.0010 -0.0172 0.1121 0.2055 130. (0.00012) RY*( 2) H 8 s( 96.77%)p 0.03( 3.23%) 0.0031 0.0224 0.9835 -0.0011 0.0946 -0.1529 131. (0.00012) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) -0.0007 0.0053 0.0188 0.9950 -0.0483 0.0847 132. (0.00012) RY*( 4) H 8 s( 4.06%)p23.62( 95.94%) 0.0011 0.2015 0.0006 -0.0004 -0.8475 -0.4911 133. (0.00006) RY*( 5) H 8 s( 4.67%)p20.43( 95.33%) 134. (0.00237) RY*( 1) H 9 s( 99.55%)p 0.00( 0.45%) -0.0053 0.9977 -0.0004 0.0081 0.0423 0.0517 135. (0.00016) RY*( 2) H 9 s( 7.04%)p13.21( 92.96%) 0.0063 0.0633 0.2575 0.0757 -0.5067 -0.8168 136. (0.00012) RY*( 3) H 9 s( 0.03%)p99.99( 99.97%) 0.0020 0.0133 0.0122 -0.4232 -0.7847 0.4525 137. (0.00010) RY*( 4) H 9 s( 53.63%)p 0.86( 46.37%) 0.0092 -0.0180 0.7320 0.5778 -0.1012 0.3458 138. (0.00006) RY*( 5) H 9 s( 39.79%)p 1.51( 60.21%) 139. (0.00121) RY*( 1) H 10 s( 94.47%)p 0.06( 5.53%) -0.0047 0.9719 -0.0043 0.0251 0.1693 0.1613 140. (0.00014) RY*( 2) H 10 s( 36.33%)p 1.75( 63.67%) 0.0027 0.1408 0.5860 -0.0754 -0.0257 -0.7940 141. (0.00012) RY*( 3) H 10 s( 50.81%)p 0.97( 49.19%) 0.0049 -0.0831 0.7079 -0.4361 0.0377 0.5480 142. (0.00010) RY*( 4) H 10 s( 7.08%)p13.12( 92.92%) 143. (0.00005) RY*( 5) H 10 s( 11.34%)p 7.81( 88.66%) 144. (0.10752) BD*( 1) C 1 - S 2 ( 47.42%) 0.6886* C 1 s( 21.03%)p 3.75( 78.77%)d 0.01( 0.19%) -0.0002 -0.4583 0.0154 0.0042 0.0007 0.0048 0.0049 0.0017 0.0008 -0.5736 0.0068 0.0087 0.0019 -0.6767 -0.0171 0.0156 0.0032 0.0011 -0.0009 0.0033 -0.0018 -0.0362 0.0039 0.0155 -0.0014 -0.0187 0.0027 ( 52.58%) -0.7251* S 2 s( 15.03%)p 5.56( 83.59%)d 0.09( 1.38%) 0.0000 -0.0000 -0.3841 0.0523 -0.0066 -0.0014 0.0000 0.0000 -0.0536 0.0260 0.0013 -0.0025 0.0002 0.0000 0.5846 0.0025 -0.0104 -0.0048 0.0003 -0.0000 0.6997 0.0294 -0.0043 -0.0023 0.0013 0.0043 -0.0003 -0.0024 0.0002 -0.0975 0.0017 0.0606 -0.0019 -0.0251 -0.0010 145. (0.00648) BD*( 1) C 1 - H 8 ( 38.55%) 0.6209* C 1 s( 25.91%)p 2.85( 73.97%)d 0.00( 0.12%) -0.0000 -0.5090 -0.0045 -0.0044 -0.0002 -0.0373 0.0018 0.0015 0.0003 -0.4544 -0.0059 -0.0002 -0.0002 0.7292 -0.0045 0.0090 0.0009 -0.0018 -0.0003 -0.0001 0.0013 0.0258 0.0046 0.0155 -0.0016 -0.0149 -0.0037 ( 61.45%) -0.7839* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 0.0002 0.0009 0.0072 -0.0150 146. (0.01257) BD*( 1) C 1 - H 9 ( 38.64%) 0.6216* C 1 s( 26.75%)p 2.73( 73.14%)d 0.00( 0.10%) -0.0001 -0.5172 -0.0069 -0.0015 -0.0002 -0.6862 0.0033 -0.0003 -0.0008 0.5036 -0.0049 0.0046 0.0015 -0.0820 -0.0096 0.0023 0.0002 0.0249 0.0050 -0.0113 0.0019 0.0019 0.0010 -0.0087 -0.0020 0.0128 0.0040 ( 61.36%) -0.7833* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0050 -0.0000 0.0142 -0.0105 -0.0003 147. (0.00857) BD*( 1) C 1 - H 10 ( 39.22%) 0.6262* C 1 s( 26.26%)p 2.80( 73.62%)d 0.00( 0.12%) -0.0001 0.5124 0.0055 0.0017 0.0001 -0.7253 0.0051 -0.0026 -0.0007 -0.4567 0.0088 -0.0034 -0.0002 0.0356 0.0104 -0.0032 0.0003 0.0245 0.0046 -0.0095 0.0026 -0.0007 -0.0007 0.0168 0.0008 -0.0140 -0.0037 ( 60.78%) -0.7796* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0024 -0.0002 0.0140 0.0101 0.0021 148. (0.10752) BD*( 1) S 2 - C 3 ( 52.58%) 0.7251* S 2 s( 15.03%)p 5.56( 83.59%)d 0.09( 1.38%) -0.0000 0.0000 0.3841 -0.0523 0.0066 0.0014 -0.0000 -0.0000 0.0536 -0.0260 -0.0013 0.0025 -0.0002 -0.0000 -0.5846 -0.0025 0.0104 0.0048 -0.0003 -0.0000 0.6997 0.0294 -0.0043 -0.0023 0.0013 -0.0043 0.0003 -0.0024 0.0002 -0.0975 0.0017 -0.0606 0.0019 0.0251 0.0010 ( 47.42%) -0.6886* C 3 s( 21.03%)p 3.75( 78.77%)d 0.01( 0.19%) 0.0002 0.4583 -0.0154 -0.0042 -0.0007 -0.0048 -0.0049 -0.0017 -0.0008 0.5736 -0.0068 -0.0087 -0.0019 -0.6767 -0.0171 0.0156 0.0032 -0.0011 0.0009 0.0033 -0.0018 -0.0362 0.0039 -0.0155 0.0014 0.0187 -0.0027 149. (0.02354) BD*( 1) S 2 - O 7 ( 63.74%) 0.7984* S 2 s( 20.39%)p 3.85( 78.59%)d 0.05( 1.02%) -0.0000 0.0002 0.4363 -0.1152 -0.0165 -0.0020 0.0001 -0.0001 0.8073 0.0474 0.0022 0.0042 -0.0038 -0.0001 0.3595 0.0475 0.0179 0.0124 -0.0006 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0560 0.0143 -0.0000 0.0000 -0.0000 0.0000 0.0673 0.0088 -0.0469 -0.0089 ( 36.26%) -0.6021* O 7 s( 21.35%)p 3.64( 77.67%)d 0.05( 0.98%) 0.0000 0.4615 -0.0225 0.0022 -0.0001 -0.7972 0.0315 0.0073 0.0018 -0.3737 0.0197 0.0099 0.0010 0.0000 0.0000 0.0000 0.0000 0.0688 0.0008 0.0000 0.0000 0.0000 0.0000 0.0526 0.0004 -0.0483 -0.0007 150. (0.00648) BD*( 1) C 3 - H 4 ( 38.55%) 0.6209* C 3 s( 25.91%)p 2.85( 73.97%)d 0.00( 0.12%) -0.0000 -0.5090 -0.0045 -0.0044 -0.0002 -0.0373 0.0018 0.0015 0.0003 -0.4544 -0.0059 -0.0002 -0.0002 -0.7292 0.0045 -0.0090 -0.0009 -0.0018 -0.0003 0.0001 -0.0013 -0.0258 -0.0046 0.0155 -0.0016 -0.0149 -0.0037 ( 61.45%) -0.7839* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 0.0002 0.0009 0.0072 0.0150 151. (0.00857) BD*( 1) C 3 - H 5 ( 39.22%) 0.6262* C 3 s( 26.26%)p 2.80( 73.62%)d 0.00( 0.12%) -0.0001 0.5124 0.0055 0.0017 0.0001 -0.7253 0.0051 -0.0026 -0.0007 -0.4567 0.0088 -0.0034 -0.0002 -0.0356 -0.0104 0.0032 -0.0003 0.0245 0.0046 0.0095 -0.0026 0.0007 0.0007 0.0168 0.0008 -0.0140 -0.0037 ( 60.78%) -0.7796* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0024 -0.0002 0.0140 0.0101 -0.0021 152. (0.01257) BD*( 1) C 3 - H 6 ( 38.64%) 0.6216* C 3 s( 26.75%)p 2.73( 73.14%)d 0.00( 0.10%) -0.0001 -0.5172 -0.0069 -0.0015 -0.0002 -0.6862 0.0033 -0.0003 -0.0008 0.5036 -0.0049 0.0046 0.0015 0.0820 0.0096 -0.0023 -0.0002 0.0249 0.0050 0.0113 -0.0019 -0.0019 -0.0010 -0.0087 -0.0020 0.0128 0.0040 ( 61.36%) -0.7833* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0050 -0.0000 0.0142 -0.0105 0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - S 2 41.7 90.0 39.5 91.2 2.4 141.6 272.9 3.8 3. BD ( 1) C 1 - H 9 85.1 324.0 84.0 323.6 1.1 -- -- -- 4. BD ( 1) C 1 - H 10 88.4 212.3 87.1 212.0 1.3 -- -- -- 5. BD ( 1) S 2 - C 3 41.7 270.0 38.4 272.9 3.8 140.5 91.2 2.4 6. BD ( 1) S 2 - O 7 90.0 25.7 90.0 27.0 1.3 90.0 204.4 1.3 8. BD ( 1) C 3 - H 5 91.6 212.3 92.9 212.0 1.3 -- -- -- 9. BD ( 1) C 3 - H 6 94.9 324.0 96.0 323.6 1.1 -- -- -- 18. LP ( 1) S 2 -- -- 90.0 143.6 -- -- -- -- 20. LP ( 2) O 7 -- -- 90.0 112.8 -- -- -- -- 21. LP ( 3) O 7 -- -- 0.0 0.0 -- -- -- -- 144. BD*( 1) C 1 - S 2 41.7 90.0 39.5 91.2 2.4 141.6 272.9 3.8 148. BD*( 1) S 2 - C 3 41.7 270.0 38.4 272.9 3.8 140.5 91.2 2.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - S 2 /149. BD*( 1) S 2 - O 7 1.80 0.88 0.036 1. BD ( 1) C 1 - S 2 /150. BD*( 1) C 3 - H 4 1.41 0.98 0.033 2. BD ( 1) C 1 - H 8 /148. BD*( 1) S 2 - C 3 0.89 0.67 0.022 3. BD ( 1) C 1 - H 9 /144. BD*( 1) C 1 - S 2 0.55 0.67 0.018 4. BD ( 1) C 1 - H 10 /144. BD*( 1) C 1 - S 2 0.71 0.68 0.020 4. BD ( 1) C 1 - H 10 /149. BD*( 1) S 2 - O 7 1.59 0.82 0.032 5. BD ( 1) S 2 - C 3 /145. BD*( 1) C 1 - H 8 1.41 0.98 0.033 5. BD ( 1) S 2 - C 3 /149. BD*( 1) S 2 - O 7 1.80 0.88 0.036 6. BD ( 1) S 2 - O 7 /147. BD*( 1) C 1 - H 10 0.55 1.24 0.023 6. BD ( 1) S 2 - O 7 /151. BD*( 1) C 3 - H 5 0.55 1.24 0.023 7. BD ( 1) C 3 - H 4 /144. BD*( 1) C 1 - S 2 0.89 0.67 0.022 8. BD ( 1) C 3 - H 5 /148. BD*( 1) S 2 - C 3 0.71 0.68 0.020 8. BD ( 1) C 3 - H 5 /149. BD*( 1) S 2 - O 7 1.59 0.82 0.032 9. BD ( 1) C 3 - H 6 /148. BD*( 1) S 2 - C 3 0.55 0.67 0.018 10. CR ( 1) C 1 /129. RY*( 1) H 8 0.57 11.02 0.071 10. CR ( 1) C 1 /134. RY*( 1) H 9 0.52 10.83 0.067 10. CR ( 1) C 1 /139. RY*( 1) H 10 0.58 11.06 0.071 10. CR ( 1) C 1 /144. BD*( 1) C 1 - S 2 1.50 10.20 0.113 12. CR ( 2) S 2 /111. RY*( 5) O 7 0.73 9.81 0.075 12. CR ( 2) S 2 /149. BD*( 1) S 2 - O 7 0.88 9.15 0.080 16. CR ( 1) C 3 / 92. RY*( 1) H 4 0.57 11.02 0.071 16. CR ( 1) C 3 / 97. RY*( 1) H 5 0.58 11.06 0.071 16. CR ( 1) C 3 /102. RY*( 1) H 6 0.52 10.83 0.067 16. CR ( 1) C 3 /148. BD*( 1) S 2 - C 3 1.50 10.20 0.113 17. CR ( 1) O 7 / 47. RY*( 4) S 2 0.61 19.47 0.098 17. CR ( 1) O 7 / 48. RY*( 5) S 2 1.02 20.20 0.128 18. LP ( 1) S 2 /146. BD*( 1) C 1 - H 9 1.95 0.91 0.038 18. LP ( 1) S 2 /152. BD*( 1) C 3 - H 6 1.95 0.91 0.038 19. LP ( 1) O 7 / 46. RY*( 3) S 2 0.51 1.65 0.026 19. LP ( 1) O 7 / 47. RY*( 4) S 2 1.92 1.38 0.046 19. LP ( 1) O 7 / 48. RY*( 5) S 2 3.59 2.11 0.078 20. LP ( 2) O 7 / 44. RY*( 1) S 2 14.32 0.80 0.097 20. LP ( 2) O 7 /144. BD*( 1) C 1 - S 2 7.55 0.40 0.049 20. LP ( 2) O 7 /148. BD*( 1) S 2 - C 3 7.55 0.40 0.049 21. LP ( 3) O 7 / 45. RY*( 2) S 2 9.82 0.97 0.091 21. LP ( 3) O 7 / 49. RY*( 6) S 2 0.81 0.84 0.025 21. LP ( 3) O 7 / 51. RY*( 8) S 2 0.76 0.71 0.022 21. LP ( 3) O 7 /114. RY*( 8) O 7 0.65 2.45 0.037 21. LP ( 3) O 7 /144. BD*( 1) C 1 - S 2 12.23 0.39 0.063 21. LP ( 3) O 7 /147. BD*( 1) C 1 - H 10 0.73 0.63 0.020 21. LP ( 3) O 7 /148. BD*( 1) S 2 - C 3 12.23 0.39 0.063 21. LP ( 3) O 7 /151. BD*( 1) C 3 - H 5 0.73 0.63 0.020 144. BD*( 1) C 1 - S 2 / 27. RY*( 6) C 1 0.76 0.75 0.092 144. BD*( 1) C 1 - S 2 / 44. RY*( 1) S 2 0.76 0.40 0.057 144. BD*( 1) C 1 - S 2 / 45. RY*( 2) S 2 1.92 0.58 0.111 144. BD*( 1) C 1 - S 2 / 49. RY*( 6) S 2 0.58 0.45 0.062 144. BD*( 1) C 1 - S 2 / 51. RY*( 8) S 2 1.09 0.32 0.072 148. BD*( 1) S 2 - C 3 / 44. RY*( 1) S 2 0.76 0.40 0.057 148. BD*( 1) S 2 - C 3 / 45. RY*( 2) S 2 1.92 0.58 0.111 148. BD*( 1) S 2 - C 3 / 49. RY*( 6) S 2 0.58 0.45 0.062 148. BD*( 1) S 2 - C 3 / 51. RY*( 8) S 2 1.09 0.32 0.072 148. BD*( 1) S 2 - C 3 / 75. RY*( 6) C 3 0.76 0.75 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6OS) 1. BD ( 1) C 1 - S 2 1.98640 -0.61099 149(g),150(v) 2. BD ( 1) C 1 - H 8 1.99143 -0.54551 148(v) 3. BD ( 1) C 1 - H 9 1.99360 -0.54793 144(g) 4. BD ( 1) C 1 - H 10 1.98917 -0.55227 149(v),144(g) 5. BD ( 1) S 2 - C 3 1.98640 -0.61099 149(g),145(v) 6. BD ( 1) S 2 - O 7 1.99198 -0.87473 147(v),151(v),144(g),148(g) 7. BD ( 1) C 3 - H 4 1.99143 -0.54551 144(v) 8. BD ( 1) C 3 - H 5 1.98917 -0.55227 149(v),148(g) 9. BD ( 1) C 3 - H 6 1.99360 -0.54793 148(g) 10. CR ( 1) C 1 1.99929 -10.07825 144(g),139(v),129(v),134(v) 11. CR ( 1) S 2 2.00000 -87.86750 12. CR ( 2) S 2 1.99920 -8.88579 149(g),111(v) 13. CR ( 3) S 2 1.99989 -5.97511 14. CR ( 4) S 2 1.99994 -5.97828 15. CR ( 5) S 2 1.99993 -5.98003 16. CR ( 1) C 3 1.99929 -10.07825 148(g),97(v),92(v),102(v) 17. CR ( 1) O 7 1.99985 -18.88257 48(v),47(v) 18. LP ( 1) S 2 1.97418 -0.54134 146(v),152(v) 19. LP ( 1) O 7 1.99397 -0.79399 48(v),47(v),46(v) 20. LP ( 2) O 7 1.88674 -0.27285 44(v),144(v),148(v) 21. LP ( 3) O 7 1.81697 -0.26604 144(v),148(v),45(v),49(v) 51(v),147(r),151(r),114(g) 22. RY*( 1) C 1 0.00279 0.76700 23. RY*( 2) C 1 0.00223 0.84268 24. RY*( 3) C 1 0.00129 0.73726 25. RY*( 4) C 1 0.00050 0.78219 26. RY*( 5) C 1 0.00030 0.83927 27. RY*( 6) C 1 0.00018 0.87318 28. RY*( 7) C 1 0.00014 0.77801 29. RY*( 8) C 1 0.00004 1.17057 30. RY*( 9) C 1 0.00001 0.68326 31. RY*( 10) C 1 0.00000 2.97419 32. RY*( 11) C 1 0.00000 23.36352 33. RY*( 12) C 1 0.00000 2.83395 34. RY*( 13) C 1 0.00000 1.43586 35. RY*( 14) C 1 0.00000 3.06237 36. RY*( 15) C 1 0.00000 0.49356 37. RY*( 16) C 1 0.00000 3.08101 38. RY*( 17) C 1 0.00000 1.25483 39. RY*( 18) C 1 0.00000 2.99899 40. RY*( 19) C 1 0.00000 2.28489 41. RY*( 20) C 1 0.00000 3.22435 42. RY*( 21) C 1 0.00001 1.17998 43. RY*( 22) C 1 0.00001 3.13262 44. RY*( 1) S 2 0.04087 0.52548 45. RY*( 2) S 2 0.03684 0.70439 46. RY*( 3) S 2 0.00504 0.85860 47. RY*( 4) S 2 0.00400 0.58802 48. RY*( 5) S 2 0.00270 1.31363 49. RY*( 6) S 2 0.00135 0.57700 50. RY*( 7) S 2 0.00111 0.74356 51. RY*( 8) S 2 0.00053 0.44591 52. RY*( 9) S 2 0.00016 1.90719 53. RY*( 10) S 2 0.00007 0.83312 54. RY*( 11) S 2 0.00000 1.27994 55. RY*( 12) S 2 0.00000 16.65650 56. RY*( 13) S 2 0.00000 182.63349 57. RY*( 14) S 2 0.00000 0.88046 58. RY*( 15) S 2 0.00000 0.71167 59. RY*( 16) S 2 0.00000 16.50920 60. RY*( 17) S 2 0.00001 0.67920 61. RY*( 18) S 2 0.00000 2.28118 62. RY*( 19) S 2 0.00001 1.10813 63. RY*( 20) S 2 0.00000 2.37635 64. RY*( 21) S 2 0.00000 16.66025 65. RY*( 22) S 2 0.00000 2.58585 66. RY*( 23) S 2 0.00001 0.90436 67. RY*( 24) S 2 0.00000 2.44289 68. RY*( 25) S 2 0.00000 13.94734 69. RY*( 26) S 2 0.00000 2.32629 70. RY*( 1) C 3 0.00279 0.76700 71. RY*( 2) C 3 0.00223 0.84268 72. RY*( 3) C 3 0.00129 0.73726 73. RY*( 4) C 3 0.00050 0.78219 74. RY*( 5) C 3 0.00030 0.83927 75. RY*( 6) C 3 0.00018 0.87318 76. RY*( 7) C 3 0.00014 0.77801 77. RY*( 8) C 3 0.00004 1.17057 78. RY*( 9) C 3 0.00001 0.68326 79. RY*( 10) C 3 0.00000 2.97419 80. RY*( 11) C 3 0.00000 23.36352 81. RY*( 12) C 3 0.00000 2.83395 82. RY*( 13) C 3 0.00000 1.43586 83. RY*( 14) C 3 0.00000 3.06237 84. RY*( 15) C 3 0.00000 0.49356 85. RY*( 16) C 3 0.00000 3.08101 86. RY*( 17) C 3 0.00000 1.25483 87. RY*( 18) C 3 0.00000 2.99899 88. RY*( 19) C 3 0.00000 2.28489 89. RY*( 20) C 3 0.00000 3.22435 90. RY*( 21) C 3 0.00001 1.17998 91. RY*( 22) C 3 0.00001 3.13262 92. RY*( 1) H 4 0.00080 0.93991 93. RY*( 2) H 4 0.00012 2.01437 94. RY*( 3) H 4 0.00012 1.86522 95. RY*( 4) H 4 0.00012 1.90976 96. RY*( 5) H 4 0.00006 2.58984 97. RY*( 1) H 5 0.00121 0.98272 98. RY*( 2) H 5 0.00014 2.08109 99. RY*( 3) H 5 0.00012 1.96658 100. RY*( 4) H 5 0.00010 1.89255 101. RY*( 5) H 5 0.00005 2.38074 102. RY*( 1) H 6 0.00237 0.74833 103. RY*( 2) H 6 0.00016 2.13393 104. RY*( 3) H 6 0.00012 1.90362 105. RY*( 4) H 6 0.00010 2.36427 106. RY*( 5) H 6 0.00006 2.20000 107. RY*( 1) O 7 0.00224 0.87876 108. RY*( 2) O 7 0.00148 0.79126 109. RY*( 3) O 7 0.00038 0.81776 110. RY*( 4) O 7 0.00023 1.26558 111. RY*( 5) O 7 0.00020 0.92653 112. RY*( 6) O 7 0.00006 0.92424 113. RY*( 7) O 7 0.00005 1.75377 114. RY*( 8) O 7 0.00003 2.18168 115. RY*( 9) O 7 0.00003 1.65360 116. RY*( 10) O 7 0.00000 49.60678 117. RY*( 11) O 7 0.00000 4.90969 118. RY*( 12) O 7 0.00000 4.91947 119. RY*( 13) O 7 0.00000 1.84042 120. RY*( 14) O 7 0.00000 6.73396 121. RY*( 15) O 7 0.00000 1.00414 122. RY*( 16) O 7 0.00000 6.24397 123. RY*( 17) O 7 0.00000 1.76064 124. RY*( 18) O 7 0.00000 6.63796 125. RY*( 19) O 7 0.00001 1.86950 126. RY*( 20) O 7 0.00000 6.83779 127. RY*( 21) O 7 0.00000 4.86251 128. RY*( 22) O 7 0.00000 6.77211 129. RY*( 1) H 8 0.00080 0.93991 130. RY*( 2) H 8 0.00012 2.01437 131. RY*( 3) H 8 0.00012 1.86522 132. RY*( 4) H 8 0.00012 1.90976 133. RY*( 5) H 8 0.00006 2.58984 134. RY*( 1) H 9 0.00237 0.74833 135. RY*( 2) H 9 0.00016 2.13393 136. RY*( 3) H 9 0.00012 1.90362 137. RY*( 4) H 9 0.00010 2.36427 138. RY*( 5) H 9 0.00006 2.20000 139. RY*( 1) H 10 0.00121 0.98272 140. RY*( 2) H 10 0.00014 2.08109 141. RY*( 3) H 10 0.00012 1.96658 142. RY*( 4) H 10 0.00010 1.89255 143. RY*( 5) H 10 0.00005 2.38074 144. BD*( 1) C 1 - S 2 0.10752 0.12334 148(g),45(g),51(g),27(g) 49(g),44(g) 145. BD*( 1) C 1 - H 8 0.00648 0.37395 146. BD*( 1) C 1 - H 9 0.01257 0.36788 147. BD*( 1) C 1 - H 10 0.00857 0.36170 148. BD*( 1) S 2 - C 3 0.10752 0.12334 144(g),45(g),51(g),75(g) 49(g),44(g) 149. BD*( 1) S 2 - O 7 0.02354 0.26675 150. BD*( 1) C 3 - H 4 0.00648 0.37395 151. BD*( 1) C 3 - H 5 0.00857 0.36170 152. BD*( 1) C 3 - H 6 0.01257 0.36788 ------------------------------- Total Lewis 41.58243 ( 99.0058%) Valence non-Lewis 0.29381 ( 0.6996%) Rydberg non-Lewis 0.12376 ( 0.2947%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\03-Sep- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H6OS D MSO Cs\\0,1\C\S,1,1.830846962\C,2,1.830846962,1,96.55078119\H,3,1.0888 22758,2,106.4657279,1,177.2838562,0\H,3,1.090769845,2,109.5137533,1,-6 3.73922312,0\H,3,1.090075603,2,108.9925509,1,58.47402575,0\O,2,1.50124 8266,1,106.7549306,3,109.7313247,0\H,1,1.088822758,2,106.4657279,3,-17 7.2838562,0\H,1,1.090075603,2,108.9925509,3,-58.47402575,0\H,1,1.09076 9845,2,109.5137533,3,63.73922312,0\\Version=ES64L-G16RevC.01\State=1-A '\HF=-553.286693\RMSD=2.765e-09\Dipole=0.9548388,-1.020987,-0.8514663\ Quadrupole=0.8144037,-2.1136723,1.2992686,1.276159,2.1111649,-1.137999 8\PG=CS [SG(O1S1),X(C2H6)]\\@ The archive entry for this job was punched. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 1 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:11:19 2026.