Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126970/Gau-73837.inp" -scrdir="/scratch/webmo-1704971/126970/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 73838. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=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; --------------- C4H4O furan C2v --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.35519 B2 1.43314 B3 1.35519 B4 1.36264 B5 1.07616 B6 1.07773 B7 1.07773 B8 1.07616 A1 106.1618 A2 106.1618 A3 110.4497 A4 133.57181 A5 127.47933 A6 126.35887 A7 133.57181 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.355189 3 6 0 1.376505 0.000000 1.754106 4 6 0 2.101126 0.000000 0.608915 5 8 0 1.276768 0.000000 -0.476087 6 1 0 3.156618 0.000000 0.398999 7 1 0 1.768300 0.000000 2.758101 8 1 0 -0.867920 0.000000 1.994113 9 1 0 -0.779692 0.000000 -0.741760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355189 0.000000 3 C 2.229721 1.433144 0.000000 4 C 2.187580 2.229721 1.355189 0.000000 5 O 1.362642 2.232422 2.232422 1.362642 0.000000 6 H 3.181734 3.298262 2.237211 1.076163 2.073550 7 H 3.276279 2.257221 1.077733 2.174804 3.271326 8 H 2.174804 1.077733 2.257221 3.276279 3.271326 9 H 1.076163 2.237211 3.298262 3.181734 2.073550 6 7 8 9 6 H 0.000000 7 H 2.737295 0.000000 8 H 4.329121 2.744692 0.000000 9 H 4.098276 4.329121 2.737295 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.093790 0.345590 2 6 0 0.000000 0.716572 -0.956041 3 6 0 -0.000000 -0.716572 -0.956041 4 6 0 -0.000000 -1.093790 0.345590 5 8 0 0.000000 -0.000000 1.158251 6 1 0 0.000000 -2.049138 0.841007 7 1 0 0.000000 -1.372346 -1.811301 8 1 0 0.000000 1.372346 -1.811301 9 1 0 0.000000 2.049138 0.841007 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4824521 9.3165860 4.6993937 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 0.4563240000D+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 **** 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 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 **** 5 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 **** 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 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 **** 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 **** There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.0889612831 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 1.95D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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) = -230.093737444 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.19439 -10.22340 -10.22338 -10.17495 -10.17452 Alpha occ. eigenvalues -- -1.11718 -0.80715 -0.75215 -0.60600 -0.57605 Alpha occ. eigenvalues -- -0.54920 -0.45641 -0.45234 -0.41932 -0.40598 Alpha occ. eigenvalues -- -0.38175 -0.28828 -0.23905 Alpha virt. eigenvalues -- -0.00505 0.00966 0.02544 0.03095 0.04699 Alpha virt. eigenvalues -- 0.04758 0.05258 0.05912 0.07505 0.09067 Alpha virt. eigenvalues -- 0.10179 0.10483 0.10944 0.14573 0.15490 Alpha virt. eigenvalues -- 0.15583 0.16159 0.17355 0.19243 0.19731 Alpha virt. eigenvalues -- 0.21174 0.22148 0.22982 0.23229 0.25476 Alpha virt. eigenvalues -- 0.27007 0.30356 0.31979 0.35777 0.40844 Alpha virt. eigenvalues -- 0.42486 0.43882 0.47617 0.48786 0.49320 Alpha virt. eigenvalues -- 0.53660 0.54963 0.56202 0.57539 0.58933 Alpha virt. eigenvalues -- 0.61132 0.61715 0.65063 0.67004 0.70343 Alpha virt. eigenvalues -- 0.72187 0.74271 0.75285 0.77659 0.78052 Alpha virt. eigenvalues -- 0.79047 0.82837 0.86452 0.88549 0.90739 Alpha virt. eigenvalues -- 0.96487 1.02189 1.06147 1.09288 1.13189 Alpha virt. eigenvalues -- 1.13738 1.16022 1.18066 1.19055 1.24656 Alpha virt. eigenvalues -- 1.27757 1.28816 1.29918 1.38145 1.40758 Alpha virt. eigenvalues -- 1.43522 1.44544 1.49319 1.57525 1.62283 Alpha virt. eigenvalues -- 1.64774 1.73482 1.78681 1.81263 1.94053 Alpha virt. eigenvalues -- 2.07091 2.10582 2.14513 2.23771 2.26130 Alpha virt. eigenvalues -- 2.34629 2.38928 2.42696 2.49656 2.60841 Alpha virt. eigenvalues -- 2.69373 2.71213 2.71825 2.75931 2.78127 Alpha virt. eigenvalues -- 2.82290 2.82646 2.88109 2.98462 3.01804 Alpha virt. eigenvalues -- 3.08685 3.12093 3.14371 3.20120 3.23059 Alpha virt. eigenvalues -- 3.23411 3.31828 3.36344 3.37929 3.48165 Alpha virt. eigenvalues -- 3.48556 3.53275 3.55277 3.55646 3.59760 Alpha virt. eigenvalues -- 3.60056 3.64301 3.66321 3.68456 3.69173 Alpha virt. eigenvalues -- 3.69723 3.90930 3.91837 4.04339 4.04837 Alpha virt. eigenvalues -- 4.45561 4.60225 4.90980 4.97063 5.47277 Alpha virt. eigenvalues -- 5.92713 6.91475 6.93231 7.05125 7.32645 Alpha virt. eigenvalues -- 7.41928 23.73192 23.93101 24.11625 24.12938 Alpha virt. eigenvalues -- 49.94227 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.19439 -10.22340 -10.22338 -10.17495 -10.17452 1 1 C 1S 0.00003 0.39806 0.39804 -0.00305 -0.00312 2 2S -0.00013 0.32742 0.32751 -0.00234 -0.00250 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00000 -0.00036 -0.00033 -0.00005 -0.00022 5 2PZ 0.00003 0.00068 0.00063 -0.00068 -0.00038 6 3S 0.00031 0.01592 0.01417 -0.00073 0.00149 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00103 -0.00139 -0.00069 0.00053 0.00052 9 3PZ 0.00058 -0.00139 -0.00066 0.00318 0.00081 10 4S 0.01458 -0.00115 -0.00031 -0.00041 -0.00317 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00714 0.00318 0.00011 -0.00181 0.00077 13 4PZ -0.00072 -0.00124 -0.00299 0.00279 -0.00098 14 5S -0.00079 -0.01220 -0.01512 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0.00000 -0.00000 0.00003 0.00000 159 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 137 138 139 140 136 6 H 1S 0.08254 137 2S 0.08441 0.17367 138 3S 0.01162 0.03573 0.01787 139 4PX 0.00000 0.00000 0.00000 0.00060 140 4PY 0.00000 0.00000 0.00000 0.00000 0.00163 141 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 142 7 H 1S -0.00000 -0.00000 -0.00007 -0.00000 -0.00000 143 2S -0.00000 -0.00006 -0.00033 0.00000 0.00000 144 3S -0.00009 -0.00031 -0.00075 0.00000 0.00000 145 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 146 4PY -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 147 4PZ -0.00000 -0.00001 -0.00005 -0.00000 -0.00000 148 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 2S -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 150 3S -0.00000 -0.00001 -0.00008 -0.00000 -0.00000 151 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 152 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 154 9 H 1S -0.00000 -0.00000 -0.00001 0.00000 0.00000 155 2S -0.00000 -0.00000 -0.00004 0.00000 0.00000 156 3S -0.00001 -0.00004 -0.00015 -0.00000 -0.00000 157 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 158 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 159 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 141 142 143 144 145 141 4PZ 0.00056 142 7 H 1S -0.00000 0.08252 143 2S -0.00001 0.08714 0.18541 144 3S -0.00005 0.01231 0.04037 0.02019 145 4PX 0.00000 0.00000 0.00000 0.00000 0.00061 146 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 148 8 H 1S 0.00000 -0.00000 -0.00000 -0.00010 -0.00000 149 2S 0.00000 -0.00000 -0.00009 -0.00040 -0.00000 150 3S 0.00000 -0.00010 -0.00040 -0.00068 -0.00000 151 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4PY 0.00000 -0.00000 -0.00001 -0.00005 0.00000 153 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 155 2S 0.00000 -0.00000 -0.00000 -0.00001 0.00000 156 3S 0.00000 -0.00000 -0.00002 -0.00008 0.00000 157 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 158 4PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 159 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4PY 0.00092 147 4PZ 0.00000 0.00136 148 8 H 1S -0.00000 -0.00000 0.08252 149 2S -0.00001 0.00000 0.08714 0.18541 150 3S -0.00005 0.00000 0.01231 0.04037 0.02019 151 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 152 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 153 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 155 2S 0.00000 -0.00000 -0.00000 -0.00006 -0.00031 156 3S 0.00000 -0.00000 -0.00007 -0.00033 -0.00075 157 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 159 4PZ 0.00000 0.00000 -0.00000 -0.00001 -0.00005 151 152 153 154 155 151 4PX 0.00061 152 4PY 0.00000 0.00092 153 4PZ 0.00000 0.00000 0.00136 154 9 H 1S 0.00000 -0.00000 -0.00000 0.08254 155 2S 0.00000 -0.00000 -0.00001 0.08441 0.17367 156 3S 0.00000 -0.00001 -0.00005 0.01162 0.03573 157 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 159 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 156 157 158 159 156 3S 0.01787 157 4PX 0.00000 0.00060 158 4PY 0.00000 0.00000 0.00163 159 4PZ 0.00000 0.00000 -0.00000 0.00056 Gross orbital populations: 1 1 1 C 1S 1.10335 2 2S 0.88511 3 2PX 0.19936 4 2PY 0.20917 5 2PZ 0.23454 6 3S 0.77918 7 3PX 0.46806 8 3PY 0.44211 9 3PZ 0.49468 10 4S 0.32268 11 4PX 0.35636 12 4PY 0.09507 13 4PZ 0.11949 14 5S 0.05054 15 5PX 0.02913 16 5PY 0.01915 17 5PZ 0.01580 18 6D 0 0.00517 19 6D+1 0.00321 20 6D-1 0.00968 21 6D+2 0.00362 22 6D-2 0.00181 23 7D 0 0.02222 24 7D+1 0.02756 25 7D-1 0.03307 26 7D+2 0.01088 27 7D-2 0.01101 28 2 C 1S 1.10319 29 2S 0.88533 30 2PX 0.18594 31 2PY 0.22958 32 2PZ 0.24361 33 3S 0.76901 34 3PX 0.45069 35 3PY 0.51069 36 3PZ 0.51008 37 4S 0.40219 38 4PX 0.36551 39 4PY 0.18263 40 4PZ 0.19729 41 5S -0.03590 42 5PX 0.02587 43 5PY -0.00894 44 5PZ 0.00064 45 6D 0 0.00519 46 6D+1 0.00169 47 6D-1 0.00441 48 6D+2 0.00248 49 6D-2 0.00153 50 7D 0 0.00539 51 7D+1 0.01256 52 7D-1 0.01670 53 7D+2 0.00547 54 7D-2 0.01957 55 3 C 1S 1.10319 56 2S 0.88533 57 2PX 0.18594 58 2PY 0.22958 59 2PZ 0.24361 60 3S 0.76901 61 3PX 0.45069 62 3PY 0.51069 63 3PZ 0.51008 64 4S 0.40219 65 4PX 0.36551 66 4PY 0.18263 67 4PZ 0.19729 68 5S -0.03590 69 5PX 0.02587 70 5PY -0.00894 71 5PZ 0.00064 72 6D 0 0.00519 73 6D+1 0.00169 74 6D-1 0.00441 75 6D+2 0.00248 76 6D-2 0.00153 77 7D 0 0.00539 78 7D+1 0.01256 79 7D-1 0.01670 80 7D+2 0.00547 81 7D-2 0.01957 82 4 C 1S 1.10335 83 2S 0.88511 84 2PX 0.19936 85 2PY 0.20917 86 2PZ 0.23454 87 3S 0.77918 88 3PX 0.46806 89 3PY 0.44211 90 3PZ 0.49468 91 4S 0.32268 92 4PX 0.35636 93 4PY 0.09507 94 4PZ 0.11949 95 5S 0.05054 96 5PX 0.02913 97 5PY 0.01915 98 5PZ 0.01580 99 6D 0 0.00517 100 6D+1 0.00321 101 6D-1 0.00968 102 6D+2 0.00362 103 6D-2 0.00181 104 7D 0 0.02222 105 7D+1 0.02756 106 7D-1 0.03307 107 7D+2 0.01088 108 7D-2 0.01101 109 5 O 1S 1.08395 110 2S 0.90897 111 2PX 0.34648 112 2PY 0.27347 113 2PZ 0.34897 114 3S 1.00725 115 3PX 0.71699 116 3PY 0.61766 117 3PZ 0.73114 118 4S 0.86201 119 4PX 0.57597 120 4PY 0.34350 121 4PZ 0.47426 122 5S -0.00420 123 5PX -0.00720 124 5PY -0.01318 125 5PZ -0.00355 126 6D 0 0.00038 127 6D+1 0.00029 128 6D-1 0.00152 129 6D+2 0.00038 130 6D-2 0.00039 131 7D 0 0.00699 132 7D+1 0.00673 133 7D-1 0.01539 134 7D+2 0.00442 135 7D-2 0.01175 136 6 H 1S 0.27872 137 2S 0.51576 138 3S 0.06654 139 4PX 0.00728 140 4PY 0.01539 141 4PZ 0.00608 142 7 H 1S 0.27810 143 2S 0.52874 144 3S 0.07431 145 4PX 0.00716 146 4PY 0.00936 147 4PZ 0.01277 148 8 H 1S 0.27810 149 2S 0.52874 150 3S 0.07431 151 4PX 0.00716 152 4PY 0.00936 153 4PZ 0.01277 154 9 H 1S 0.27872 155 2S 0.51576 156 3S 0.06654 157 4PX 0.00728 158 4PY 0.01539 159 4PZ 0.00608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950224 0.586239 -0.038934 -0.144717 0.206650 0.014859 2 C 0.586239 4.801730 0.457871 -0.038934 -0.051591 0.000464 3 C -0.038934 0.457871 4.801730 0.586239 -0.051591 -0.031652 4 C -0.144717 -0.038934 0.586239 4.950224 0.206650 0.410151 5 O 0.206650 -0.051591 -0.051591 0.206650 8.069754 -0.042322 6 H 0.014859 0.000464 -0.031652 0.410151 -0.042322 0.540384 7 H 0.010970 -0.041010 0.409284 -0.043420 0.007748 -0.001742 8 H -0.043420 0.409284 -0.041010 0.010970 0.007748 -0.000122 9 H 0.410151 -0.031652 0.000464 0.014859 -0.042322 -0.000255 7 8 9 1 C 0.010970 -0.043420 0.410151 2 C -0.041010 0.409284 -0.031652 3 C 0.409284 -0.041010 0.000464 4 C -0.043420 0.010970 0.014859 5 O 0.007748 0.007748 -0.042322 6 H -0.001742 -0.000122 -0.000255 7 H 0.570637 -0.001898 -0.000122 8 H -0.001898 0.570637 -0.001742 9 H -0.000122 -0.001742 0.540384 Mulliken charges: 1 1 C 0.047978 2 C -0.092401 3 C -0.092401 4 C 0.047978 5 O -0.310725 6 H 0.110234 7 H 0.089552 8 H 0.089552 9 H 0.110234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158211 2 C -0.002849 3 C -0.002849 4 C 0.158211 5 O -0.310725 Electronic spatial extent (au): = 291.0337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.7134 Tot= 0.7134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3583 YY= -24.3640 ZZ= -28.3183 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0115 YY= 3.9829 ZZ= 0.0286 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2233 XYY= 0.0000 XXY= 0.0000 XXZ= 3.2544 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.3411 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2203 YYYY= -166.7521 ZZZZ= -167.5441 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -42.9238 XXZZ= -37.4049 YYZZ= -48.7479 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.610889612831D+02 E-N=-8.589811802693D+02 KE= 2.291980805381D+02 Symmetry A1 KE= 1.436633571112D+02 Symmetry A2 KE= 2.427148577844D+00 Symmetry B1 KE= 6.365235530354D+00 Symmetry B2 KE= 7.674233931872D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.194388 29.128836 2 (B2)--O -10.223404 15.954262 3 (A1)--O -10.223385 15.955113 4 (A1)--O -10.174946 15.950704 5 (B2)--O -10.174523 15.953711 6 (A1)--O -1.117183 2.527922 7 (A1)--O -0.807152 1.802511 8 (B2)--O -0.752147 1.808662 9 (B2)--O -0.605999 1.700419 10 (A1)--O -0.576046 1.494790 11 (A1)--O -0.549198 1.309396 12 (B1)--O -0.456408 1.660766 13 (B2)--O -0.452338 1.572591 14 (B2)--O -0.419316 1.381525 15 (A1)--O -0.405984 1.530803 16 (A1)--O -0.381751 2.131603 17 (B1)--O -0.288277 1.521852 18 (A2)--O -0.239054 1.213574 19 (B1)--V -0.005045 1.509358 20 (A1)--V 0.009665 0.267584 21 (B2)--V 0.025443 0.247826 22 (A1)--V 0.030949 0.258667 23 (B2)--V 0.046988 0.291884 24 (A2)--V 0.047575 1.121506 25 (A1)--V 0.052581 0.459041 26 (B1)--V 0.059118 0.267687 27 (A1)--V 0.075051 0.289096 28 (A2)--V 0.090668 0.270108 29 (B2)--V 0.101789 0.341506 30 (B1)--V 0.104833 0.434129 31 (A1)--V 0.109445 0.326351 32 (B2)--V 0.145732 0.344952 33 (A2)--V 0.154896 0.629836 34 (A1)--V 0.155830 0.559062 35 (B2)--V 0.161595 0.434534 36 (A1)--V 0.173550 0.770551 37 (A1)--V 0.192428 1.167730 38 (B2)--V 0.197313 0.731447 39 (B2)--V 0.211737 0.795550 40 (B2)--V 0.221483 1.443137 41 (B2)--V 0.229821 0.905094 42 (A1)--V 0.232293 1.190608 43 (B1)--V 0.254764 0.613390 44 (A1)--V 0.270070 0.677814 45 (A1)--V 0.303557 0.710752 46 (B2)--V 0.319791 0.653247 47 (A1)--V 0.357771 1.392860 48 (B2)--V 0.408439 2.104449 49 (B2)--V 0.424861 1.379455 50 (A1)--V 0.438818 1.213248 51 (A1)--V 0.476173 1.470683 52 (B1)--V 0.487856 1.057308 53 (B2)--V 0.493203 1.547508 54 (A2)--V 0.536600 1.306648 55 (A1)--V 0.549629 1.678107 56 (B1)--V 0.562023 1.469775 57 (B1)--V 0.575394 1.463178 58 (B2)--V 0.589329 1.408874 59 (A1)--V 0.611319 1.334493 60 (A2)--V 0.617152 1.579986 61 (A1)--V 0.650627 2.122327 62 (B2)--V 0.670041 2.127525 63 (B1)--V 0.703435 1.341435 64 (B2)--V 0.721874 2.241822 65 (A1)--V 0.742713 1.935985 66 (A2)--V 0.752849 1.386798 67 (A1)--V 0.776590 1.440951 68 (B2)--V 0.780517 2.081996 69 (B2)--V 0.790471 1.737008 70 (B2)--V 0.828370 1.565486 71 (A2)--V 0.864524 1.508498 72 (A1)--V 0.885495 2.023309 73 (B1)--V 0.907386 1.703693 74 (A1)--V 0.964866 1.974061 75 (B2)--V 1.021886 2.126035 76 (A1)--V 1.061473 2.209173 77 (B1)--V 1.092878 2.372649 78 (B2)--V 1.131891 2.084600 79 (B1)--V 1.137376 1.856461 80 (A1)--V 1.160220 2.364595 81 (A2)--V 1.180662 1.766891 82 (A1)--V 1.190553 2.311278 83 (A2)--V 1.246560 1.842054 84 (B2)--V 1.277566 2.337187 85 (A1)--V 1.288160 2.273264 86 (B2)--V 1.299176 2.345104 87 (A1)--V 1.381454 2.559351 88 (B2)--V 1.407578 2.342705 89 (A1)--V 1.435219 2.666144 90 (B2)--V 1.445438 2.734411 91 (B2)--V 1.493187 2.669927 92 (A1)--V 1.575254 3.602803 93 (B2)--V 1.622829 2.460295 94 (B1)--V 1.647743 2.425790 95 (B1)--V 1.734821 2.652099 96 (A1)--V 1.786812 2.796264 97 (A2)--V 1.812626 2.569262 98 (A2)--V 1.940532 2.982579 99 (B1)--V 2.070910 2.894396 100 (A1)--V 2.105822 4.053713 101 (A2)--V 2.145131 2.883203 102 (B2)--V 2.237715 3.276162 103 (A1)--V 2.261303 3.385163 104 (A1)--V 2.346291 4.350129 105 (B2)--V 2.389282 3.665481 106 (B2)--V 2.426964 3.560023 107 (A1)--V 2.496560 3.909212 108 (B2)--V 2.608415 4.845277 109 (B2)--V 2.693731 4.105995 110 (B1)--V 2.712128 6.239658 111 (A1)--V 2.718254 4.342975 112 (A1)--V 2.759314 4.615124 113 (A2)--V 2.781266 6.210495 114 (B1)--V 2.822901 6.160306 115 (B2)--V 2.826463 4.295698 116 (A1)--V 2.881091 4.517682 117 (A2)--V 2.984617 6.177826 118 (A1)--V 3.018039 5.440047 119 (B1)--V 3.086855 4.787059 120 (A1)--V 3.120935 4.900168 121 (B2)--V 3.143713 4.811093 122 (A2)--V 3.201200 5.001109 123 (B2)--V 3.230592 5.823236 124 (B1)--V 3.234112 4.961427 125 (A1)--V 3.318279 6.147718 126 (B1)--V 3.363436 5.050423 127 (A2)--V 3.379294 5.094745 128 (A1)--V 3.481649 6.335853 129 (B2)--V 3.485557 6.217341 130 (B2)--V 3.532752 5.842378 131 (A1)--V 3.552768 6.335707 132 (A2)--V 3.556456 5.274729 133 (B1)--V 3.597598 5.380286 134 (B2)--V 3.600561 6.753482 135 (A2)--V 3.643012 5.406619 136 (A1)--V 3.663215 5.984816 137 (B2)--V 3.684557 6.544099 138 (A1)--V 3.691727 6.148028 139 (B2)--V 3.697230 5.990086 140 (A1)--V 3.909304 6.453027 141 (B2)--V 3.918375 5.761720 142 (A1)--V 4.043393 6.233214 143 (B2)--V 4.048371 6.428077 144 (B2)--V 4.455614 6.787028 145 (A1)--V 4.602245 7.262903 146 (B2)--V 4.909799 7.947049 147 (B1)--V 4.970631 11.781768 148 (A1)--V 5.472769 11.780897 149 (B2)--V 5.927133 11.784112 150 (B1)--V 6.914754 10.377358 151 (A2)--V 6.932314 10.405102 152 (A1)--V 7.051249 10.546363 153 (A1)--V 7.326445 10.781159 154 (B2)--V 7.419284 10.964424 155 (A1)--V 23.731922 60.289480 156 (B2)--V 23.931013 60.356158 157 (A1)--V 24.116249 60.423568 158 (B2)--V 24.129384 60.403936 159 (A1)--V 49.942271 123.696865 Total kinetic energy from orbitals= 2.291980805381D+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: C4H4O furan C2v Storage needed: 76599 in NPA, 101709 in NBO ( 104857123 available) GSVD: LWork= 11511 too small for GESVD, short by 15300 words or 15300 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -10.09644 2 C 1 S Val( 2S) 0.93179 -0.19651 3 C 1 S Ryd( 3S) 0.00149 0.97129 4 C 1 S Ryd( 4S) 0.00014 1.20336 5 C 1 S Ryd( 5S) 0.00001 21.94754 6 C 1 px Val( 2p) 1.05450 -0.13371 7 C 1 px Ryd( 4p) 0.00383 0.54539 8 C 1 px Ryd( 3p) 0.00051 0.43784 9 C 1 px Ryd( 5p) 0.00011 2.47092 10 C 1 py Val( 2p) 0.91908 -0.04994 11 C 1 py Ryd( 4p) 0.00454 1.17226 12 C 1 py Ryd( 3p) 0.00033 0.72562 13 C 1 py Ryd( 5p) 0.00011 2.70126 14 C 1 pz Val( 2p) 0.95032 -0.06079 15 C 1 pz Ryd( 4p) 0.00786 0.94217 16 C 1 pz Ryd( 3p) 0.00091 0.61918 17 C 1 pz Ryd( 5p) 0.00026 2.62540 18 C 1 dxy Ryd( 3d) 0.00050 1.81513 19 C 1 dxy Ryd( 4d) 0.00018 2.44494 20 C 1 dxz Ryd( 3d) 0.00062 1.86080 21 C 1 dxz Ryd( 4d) 0.00007 2.51083 22 C 1 dyz Ryd( 3d) 0.00149 2.48207 23 C 1 dyz Ryd( 4d) 0.00034 3.25119 24 C 1 dx2y2 Ryd( 3d) 0.00130 2.12750 25 C 1 dx2y2 Ryd( 4d) 0.00021 2.87678 26 C 1 dz2 Ryd( 3d) 0.00097 2.50458 27 C 1 dz2 Ryd( 4d) 0.00028 3.03262 28 C 2 S Cor( 1S) 1.99915 -10.03210 29 C 2 S Val( 2S) 0.97107 -0.18238 30 C 2 S Ryd( 3S) 0.00136 0.95472 31 C 2 S Ryd( 4S) 0.00012 1.39666 32 C 2 S Ryd( 5S) 0.00001 21.84232 33 C 2 px Val( 2p) 1.08171 -0.11774 34 C 2 px Ryd( 4p) 0.00204 0.49337 35 C 2 px Ryd( 3p) 0.00036 0.35350 36 C 2 px Ryd( 5p) 0.00004 2.69205 37 C 2 py Val( 2p) 1.08647 -0.06409 38 C 2 py Ryd( 4p) 0.00372 0.85556 39 C 2 py Ryd( 3p) 0.00034 0.52399 40 C 2 py Ryd( 5p) 0.00014 3.18555 41 C 2 pz Val( 2p) 1.14847 -0.07095 42 C 2 pz Ryd( 4p) 0.00459 1.04132 43 C 2 pz Ryd( 3p) 0.00037 0.54859 44 C 2 pz Ryd( 5p) 0.00013 3.20885 45 C 2 dxy Ryd( 3d) 0.00032 1.32009 46 C 2 dxy Ryd( 4d) 0.00009 3.02513 47 C 2 dxz Ryd( 3d) 0.00066 1.31330 48 C 2 dxz Ryd( 4d) 0.00009 3.01573 49 C 2 dyz Ryd( 3d) 0.00060 1.86385 50 C 2 dyz Ryd( 4d) 0.00067 3.56234 51 C 2 dx2y2 Ryd( 3d) 0.00164 1.75836 52 C 2 dx2y2 Ryd( 4d) 0.00011 3.29854 53 C 2 dz2 Ryd( 3d) 0.00135 2.08821 54 C 2 dz2 Ryd( 4d) 0.00030 3.47732 55 C 3 S Cor( 1S) 1.99915 -10.03210 56 C 3 S Val( 2S) 0.97107 -0.18238 57 C 3 S Ryd( 3S) 0.00136 0.95472 58 C 3 S Ryd( 4S) 0.00012 1.39666 59 C 3 S Ryd( 5S) 0.00001 21.84232 60 C 3 px Val( 2p) 1.08171 -0.11774 61 C 3 px Ryd( 4p) 0.00204 0.49337 62 C 3 px Ryd( 3p) 0.00036 0.35350 63 C 3 px Ryd( 5p) 0.00004 2.69205 64 C 3 py Val( 2p) 1.08647 -0.06409 65 C 3 py Ryd( 4p) 0.00372 0.85556 66 C 3 py Ryd( 3p) 0.00034 0.52399 67 C 3 py Ryd( 5p) 0.00014 3.18555 68 C 3 pz Val( 2p) 1.14847 -0.07095 69 C 3 pz Ryd( 4p) 0.00459 1.04132 70 C 3 pz Ryd( 3p) 0.00037 0.54859 71 C 3 pz Ryd( 5p) 0.00013 3.20885 72 C 3 dxy Ryd( 3d) 0.00032 1.32009 73 C 3 dxy Ryd( 4d) 0.00009 3.02513 74 C 3 dxz Ryd( 3d) 0.00066 1.31330 75 C 3 dxz Ryd( 4d) 0.00009 3.01573 76 C 3 dyz Ryd( 3d) 0.00060 1.86385 77 C 3 dyz Ryd( 4d) 0.00067 3.56234 78 C 3 dx2y2 Ryd( 3d) 0.00164 1.75836 79 C 3 dx2y2 Ryd( 4d) 0.00011 3.29854 80 C 3 dz2 Ryd( 3d) 0.00135 2.08821 81 C 3 dz2 Ryd( 4d) 0.00030 3.47732 82 C 4 S Cor( 1S) 1.99907 -10.09644 83 C 4 S Val( 2S) 0.93179 -0.19651 84 C 4 S Ryd( 3S) 0.00149 0.97129 85 C 4 S Ryd( 4S) 0.00014 1.20336 86 C 4 S Ryd( 5S) 0.00001 21.94754 87 C 4 px Val( 2p) 1.05450 -0.13371 88 C 4 px Ryd( 4p) 0.00383 0.54539 89 C 4 px Ryd( 3p) 0.00051 0.43784 90 C 4 px Ryd( 5p) 0.00011 2.47092 91 C 4 py Val( 2p) 0.91908 -0.04994 92 C 4 py Ryd( 4p) 0.00454 1.17226 93 C 4 py Ryd( 3p) 0.00033 0.72562 94 C 4 py Ryd( 5p) 0.00011 2.70126 95 C 4 pz Val( 2p) 0.95032 -0.06079 96 C 4 pz Ryd( 4p) 0.00786 0.94217 97 C 4 pz Ryd( 3p) 0.00091 0.61918 98 C 4 pz Ryd( 5p) 0.00026 2.62540 99 C 4 dxy Ryd( 3d) 0.00050 1.81513 100 C 4 dxy Ryd( 4d) 0.00018 2.44494 101 C 4 dxz Ryd( 3d) 0.00062 1.86080 102 C 4 dxz Ryd( 4d) 0.00007 2.51083 103 C 4 dyz Ryd( 3d) 0.00149 2.48207 104 C 4 dyz Ryd( 4d) 0.00034 3.25119 105 C 4 dx2y2 Ryd( 3d) 0.00130 2.12750 106 C 4 dx2y2 Ryd( 4d) 0.00021 2.87678 107 C 4 dz2 Ryd( 3d) 0.00097 2.50458 108 C 4 dz2 Ryd( 4d) 0.00028 3.03262 109 O 5 S Cor( 1S) 1.99975 -18.98086 110 O 5 S Val( 2S) 1.60104 -0.90412 111 O 5 S Ryd( 3S) 0.00311 0.70685 112 O 5 S Ryd( 4S) 0.00006 1.30176 113 O 5 S Ryd( 5S) 0.00000 49.62494 114 O 5 px Val( 2p) 1.70220 -0.33551 115 O 5 px Ryd( 3p) 0.00193 0.52676 116 O 5 px Ryd( 4p) 0.00026 0.88321 117 O 5 px Ryd( 5p) 0.00001 4.88754 118 O 5 py Val( 2p) 1.38894 -0.33201 119 O 5 py Ryd( 3p) 0.00148 1.11531 120 O 5 py Ryd( 4p) 0.00030 1.11938 121 O 5 py Ryd( 5p) 0.00002 4.97183 122 O 5 pz Val( 2p) 1.74655 -0.36790 123 O 5 pz Ryd( 3p) 0.00387 0.63825 124 O 5 pz Ryd( 4p) 0.00029 0.94905 125 O 5 pz Ryd( 5p) 0.00008 5.12159 126 O 5 dxy Ryd( 3d) 0.00026 1.72597 127 O 5 dxy Ryd( 4d) 0.00008 6.88984 128 O 5 dxz Ryd( 3d) 0.00308 1.69140 129 O 5 dxz Ryd( 4d) 0.00000 6.86367 130 O 5 dyz Ryd( 3d) 0.00547 2.34130 131 O 5 dyz Ryd( 4d) 0.00005 7.16971 132 O 5 dx2y2 Ryd( 3d) 0.00168 1.87944 133 O 5 dx2y2 Ryd( 4d) 0.00004 6.96570 134 O 5 dz2 Ryd( 3d) 0.00402 1.83415 135 O 5 dz2 Ryd( 4d) 0.00010 6.99955 136 H 6 S Val( 1S) 0.80129 0.01897 137 H 6 S Ryd( 2S) 0.00031 0.78273 138 H 6 S Ryd( 3S) 0.00020 2.03025 139 H 6 px Ryd( 2p) 0.00021 1.90396 140 H 6 py Ryd( 2p) 0.00034 2.78773 141 H 6 pz Ryd( 2p) 0.00015 2.48672 142 H 7 S Val( 1S) 0.77713 0.04851 143 H 7 S Ryd( 2S) 0.00033 0.86635 144 H 7 S Ryd( 3S) 0.00021 1.99043 145 H 7 px Ryd( 2p) 0.00026 1.94209 146 H 7 py Ryd( 2p) 0.00021 2.59648 147 H 7 pz Ryd( 2p) 0.00029 2.70744 148 H 8 S Val( 1S) 0.77713 0.04851 149 H 8 S Ryd( 2S) 0.00033 0.86635 150 H 8 S Ryd( 3S) 0.00021 1.99043 151 H 8 px Ryd( 2p) 0.00026 1.94209 152 H 8 py Ryd( 2p) 0.00021 2.59648 153 H 8 pz Ryd( 2p) 0.00029 2.70744 154 H 9 S Val( 1S) 0.80129 0.01897 155 H 9 S Ryd( 2S) 0.00031 0.78273 156 H 9 S Ryd( 3S) 0.00020 2.03025 157 H 9 px Ryd( 2p) 0.00021 1.90396 158 H 9 py Ryd( 2p) 0.00034 2.78773 159 H 9 pz Ryd( 2p) 0.00015 2.48672 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.11916 1.99907 3.85569 0.02608 5.88084 C 2 -0.30590 1.99915 4.28771 0.01904 6.30590 C 3 -0.30590 1.99915 4.28771 0.01904 6.30590 C 4 0.11916 1.99907 3.85569 0.02608 5.88084 O 5 -0.46469 1.99975 6.43874 0.02620 8.46469 H 6 0.19751 0.00000 0.80129 0.00120 0.80249 H 7 0.22157 0.00000 0.77713 0.00130 0.77843 H 8 0.22157 0.00000 0.77713 0.00130 0.77843 H 9 0.19751 0.00000 0.80129 0.00120 0.80249 ======================================================================= * Total * 0.00000 9.99618 25.88239 0.12144 36.00000 Natural Population -------------------------------------------------------- Core 9.99618 ( 99.9618% of 10) Valence 25.88239 ( 99.5476% of 26) Natural Minimal Basis 35.87856 ( 99.6627% of 36) Natural Rydberg Basis 0.12144 ( 0.3373% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 2.92)4p( 0.02) C 2 [core]2S( 0.97)2p( 3.32)4p( 0.01) C 3 [core]2S( 0.97)2p( 3.32)4p( 0.01) C 4 [core]2S( 0.93)2p( 2.92)4p( 0.02) O 5 [core]2S( 1.60)2p( 4.84)3p( 0.01)3d( 0.01) H 6 1S( 0.80) H 7 1S( 0.78) H 8 1S( 0.78) H 9 1S( 0.80) 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 33.92094 2.07906 5 10 0 3 2 2 0.66 2(2) 1.90 33.92094 2.07906 5 10 0 3 2 2 0.66 3(1) 1.80 35.29439 0.70561 5 11 0 2 1 2 0.25 4(2) 1.80 35.29439 0.70561 5 11 0 2 1 2 0.25 5(1) 1.70 35.29439 0.70561 5 11 0 2 0 2 0.25 6(2) 1.70 35.29439 0.70561 5 11 0 2 0 2 0.25 7(1) 1.60 35.29439 0.70561 5 11 0 2 0 2 0.25 8(2) 1.60 35.29439 0.70561 5 11 0 2 0 2 0.25 9(1) 1.50 34.18831 1.81169 5 10 0 3 1 2 0.66 10(2) 1.50 35.29439 0.70561 5 11 0 2 0 2 0.25 11(3) 1.50 34.18831 1.81169 5 10 0 3 1 2 0.66 12(4) 1.50 35.29439 0.70561 5 11 0 2 0 2 0.25 13(1) 1.70 35.29439 0.70561 5 11 0 2 0 2 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99620 ( 99.962% of 10) Valence Lewis 25.29819 ( 97.301% of 26) ================== ============================ Total Lewis 35.29439 ( 98.040% of 36) ----------------------------------------------------- Valence non-Lewis 0.65231 ( 1.812% of 36) Rydberg non-Lewis 0.05331 ( 0.148% of 36) ================== ============================ Total non-Lewis 0.70561 ( 1.960% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) C 1 - C 2 ( 49.60%) 0.7042* C 1 s( 41.61%)p 1.40( 58.27%)d 0.00( 0.12%) -0.0002 -0.6450 0.0102 0.0072 0.0005 0.0000 0.0000 0.0000 0.0000 0.1435 0.0343 -0.0114 0.0008 0.7482 -0.0262 -0.0150 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0004 0.0099 -0.0094 -0.0267 -0.0009 ( 50.40%) 0.7100* C 2 s( 34.30%)p 1.91( 65.54%)d 0.00( 0.17%) 0.0000 -0.5855 0.0140 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.3119 0.0451 -0.0035 -0.0000 -0.7455 0.0137 0.0123 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0087 0.0163 -0.0081 -0.0346 -0.0045 2. (1.88095) BD ( 2) C 1 - C 2 ( 49.18%) 0.7013* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0373 0.0167 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0055 -0.0170 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.82%) 0.7129* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0368 0.0180 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0017 0.0248 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99072) BD ( 1) C 1 - O 5 ( 30.47%) 0.5520* C 1 s( 23.69%)p 3.21( 76.12%)d 0.01( 0.19%) -0.0002 0.4862 -0.0228 0.0081 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.6759 0.0258 0.0114 0.0027 0.5449 -0.0809 0.0101 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0274 -0.0146 -0.0295 -0.0006 -0.0033 0.0040 ( 69.53%) 0.8338* O 5 s( 31.58%)p 2.16( 68.12%)d 0.01( 0.30%) -0.0001 0.5616 -0.0209 0.0010 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7054 -0.0218 -0.0060 -0.0011 -0.4277 -0.0141 0.0082 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0441 -0.0017 -0.0237 0.0005 0.0210 -0.0019 4. (1.98533) BD ( 1) C 1 - H 9 ( 60.09%) 0.7752* C 1 s( 34.61%)p 1.89( 65.33%)d 0.00( 0.07%) -0.0004 0.5880 0.0176 0.0026 0.0004 0.0000 0.0000 0.0000 0.0000 0.7192 0.0085 -0.0068 -0.0057 0.3685 -0.0014 -0.0046 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0230 -0.0001 -0.0100 -0.0031 -0.0056 -0.0013 ( 39.91%) 0.6317* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0004 0.0006 0.0000 -0.0195 -0.0098 5. (1.96900) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 32.96%)p 2.03( 66.89%)d 0.00( 0.15%) 0.0000 0.5740 -0.0099 -0.0015 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.8089 0.0134 0.0134 -0.0007 -0.1119 0.0406 -0.0069 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0047 -0.0358 0.0009 0.0006 -0.0117 ( 50.00%) 0.7071* C 3 s( 32.96%)p 2.03( 66.89%)d 0.00( 0.15%) 0.0000 0.5740 -0.0099 -0.0015 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8089 -0.0134 -0.0134 0.0007 -0.1119 0.0406 -0.0069 0.0012 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0047 -0.0358 0.0009 0.0006 -0.0117 6. (1.98202) BD ( 1) C 2 - H 8 ( 61.13%) 0.7819* C 2 s( 32.56%)p 2.07( 67.40%)d 0.00( 0.04%) 0.0003 -0.5703 -0.0184 -0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4952 -0.0052 0.0012 0.0026 0.6548 0.0031 0.0004 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0124 0.0109 0.0051 0.0022 -0.0066 -0.0039 ( 38.87%) 0.6234* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0000 -0.0011 0.0000 0.0143 -0.0170 7. (1.98670) BD ( 1) C 3 - C 4 ( 50.40%) 0.7100* C 3 s( 34.30%)p 1.91( 65.54%)d 0.00( 0.17%) -0.0000 0.5855 -0.0140 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.3119 0.0451 -0.0035 -0.0000 0.7455 -0.0137 -0.0123 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0087 -0.0163 0.0081 0.0346 0.0045 ( 49.60%) 0.7042* C 4 s( 41.61%)p 1.40( 58.27%)d 0.00( 0.12%) 0.0002 0.6450 -0.0102 -0.0072 -0.0005 0.0000 0.0000 0.0000 0.0000 0.1435 0.0343 -0.0114 0.0008 -0.7482 0.0262 0.0150 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0004 -0.0099 0.0094 0.0267 0.0009 8. (1.88095) BD ( 2) C 3 - C 4 ( 50.82%) 0.7129* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0368 0.0180 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0017 0.0248 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.18%) 0.7013* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0373 0.0167 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0055 -0.0170 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98202) BD ( 1) C 3 - H 7 ( 61.13%) 0.7819* C 3 s( 32.56%)p 2.07( 67.40%)d 0.00( 0.04%) 0.0003 -0.5703 -0.0184 -0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 0.4952 0.0052 -0.0012 -0.0026 0.6548 0.0031 0.0004 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.0109 0.0051 0.0022 -0.0066 -0.0039 ( 38.87%) 0.6234* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0000 -0.0011 0.0000 -0.0143 -0.0170 10. (1.99072) BD ( 1) C 4 - O 5 ( 30.47%) 0.5520* C 4 s( 23.69%)p 3.21( 76.12%)d 0.01( 0.19%) 0.0002 -0.4862 0.0228 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6759 0.0258 0.0114 0.0027 -0.5449 0.0809 -0.0101 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0274 -0.0146 0.0295 0.0006 0.0033 -0.0040 ( 69.53%) 0.8338* O 5 s( 31.58%)p 2.16( 68.12%)d 0.01( 0.30%) 0.0001 -0.5616 0.0209 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.7054 -0.0218 -0.0060 -0.0011 0.4277 0.0141 -0.0082 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0441 -0.0017 0.0237 -0.0005 -0.0210 0.0019 11. (1.98533) BD ( 1) C 4 - H 6 ( 60.09%) 0.7752* C 4 s( 34.61%)p 1.89( 65.33%)d 0.00( 0.07%) -0.0004 0.5880 0.0176 0.0026 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7192 -0.0085 0.0068 0.0057 0.3685 -0.0014 -0.0046 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0230 0.0001 -0.0100 -0.0031 -0.0056 -0.0013 ( 39.91%) 0.6317* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0004 0.0006 0.0000 0.0195 -0.0098 12. (1.99907) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 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 13. (1.99915) CR ( 1) C 2 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 -0.0002 -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 14. (1.99915) CR ( 1) C 3 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 -0.0002 -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 15. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 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 16. (1.99974) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -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. (1.97241) LP ( 1) O 5 s( 36.90%)p 1.71( 62.97%)d 0.00( 0.13%) -0.0001 0.6068 0.0272 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7934 0.0136 0.0006 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0020 0.0010 -0.0365 0.0021 18. (1.70533) LP ( 2) O 5 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0035 0.0116 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0410 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00443) RY*( 1) C 1 s( 2.53%)p34.31( 86.77%)d 4.23( 10.70%) 0.0000 0.0219 0.1485 -0.0423 -0.0313 0.0000 0.0000 0.0000 0.0000 -0.0483 -0.5497 -0.0208 0.0841 0.0759 0.7283 -0.0252 -0.1375 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0629 0.2752 -0.1055 0.1131 0.0580 20. (0.00340) RY*( 2) C 1 s( 7.31%)p11.27( 82.42%)d 1.40( 10.27%) 0.0000 -0.0123 0.2694 0.0178 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 0.0264 -0.6581 0.1066 -0.0680 -0.0125 -0.6003 0.0933 0.0724 -0.0000 -0.0000 -0.0000 -0.0000 -0.1853 -0.1003 0.1462 0.0089 0.0187 0.1911 21. (0.00241) RY*( 3) C 1 s( 0.00%)p 1.00( 76.98%)d 0.30( 23.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 0.8595 0.0469 0.1672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3546 -0.2015 0.2250 -0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00098) RY*( 4) C 1 s( 0.25%)p99.99( 63.45%)d99.99( 36.30%) 0.0000 -0.0014 0.0305 -0.0286 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0004 0.1605 -0.1490 0.0465 0.0078 -0.1061 0.7178 -0.2406 0.0000 0.0000 0.0000 0.0000 0.1173 0.2775 0.4009 -0.1097 0.3111 -0.0517 23. (0.00079) RY*( 5) C 1 s( 0.00%)p 1.00( 12.70%)d 6.88( 87.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 -0.0588 0.3510 -0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4242 -0.1459 0.7979 0.1874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00070) RY*( 6) C 1 s( 48.37%)p 0.33( 15.73%)d 0.74( 35.90%) -0.0000 0.0149 0.6952 -0.0118 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0226 0.1592 -0.0820 0.0829 -0.0105 -0.0384 -0.2859 0.1857 0.0000 0.0000 0.0000 0.0000 -0.1150 0.2584 0.0725 -0.2438 0.1487 -0.4384 25. (0.00022) RY*( 7) C 1 s( 16.11%)p 1.69( 27.28%)d 3.51( 56.61%) -0.0000 -0.0094 0.0758 0.3664 -0.1450 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0718 0.1051 0.1686 0.0056 0.0040 0.1074 0.4653 0.0000 0.0000 0.0000 0.0000 0.4595 -0.5196 0.0858 -0.0520 0.2731 -0.0187 26. (0.00007) RY*( 8) C 1 s( 4.82%)p 5.28( 25.43%)d14.48( 69.75%) 27. (0.00005) RY*( 9) C 1 s( 27.14%)p 0.45( 12.10%)d 2.24( 60.76%) 28. (0.00003) RY*(10) C 1 s( 10.94%)p 2.30( 25.13%)d 5.85( 63.93%) 29. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 84.46%)d 0.18( 15.54%) 30. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 20.50%)d 3.88( 79.50%) 32. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 3.67%)d26.23( 96.33%) 33. (0.00000) RY*(15) C 1 s( 79.07%)p 0.20( 15.53%)d 0.07( 5.40%) 34. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.74%)d56.50( 98.26%) 35. (0.00000) RY*(17) C 1 s( 0.90%)p83.16( 74.91%)d26.86( 24.19%) 36. (0.00000) RY*(18) C 1 s( 23.47%)p 1.41( 33.09%)d 1.85( 43.44%) 37. (0.00000) RY*(19) C 1 s( 10.30%)p 8.04( 82.83%)d 0.67( 6.88%) 38. (0.00000) RY*(20) C 1 s( 6.75%)p 0.77( 5.19%)d13.04( 88.06%) 39. (0.00000) RY*(21) C 1 s( 53.36%)p 0.83( 44.21%)d 0.05( 2.43%) 40. (0.00000) RY*(22) C 1 s( 8.77%)p 0.71( 6.23%)d 9.69( 85.00%) 41. (0.00399) RY*( 1) C 2 s( 8.36%)p 9.93( 83.06%)d 1.03( 8.58%) 0.0000 -0.0166 0.2840 -0.0514 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0214 -0.3556 -0.0185 -0.0124 -0.0012 0.8181 -0.1825 -0.0241 0.0000 0.0000 0.0000 0.0000 -0.0494 0.2746 0.0643 -0.0385 0.0092 -0.0472 42. (0.00128) RY*( 2) C 2 s( 0.53%)p99.99( 93.41%)d11.51( 6.06%) -0.0000 0.0145 0.0662 -0.0109 0.0237 0.0000 0.0000 0.0000 0.0000 0.0292 0.8422 -0.1438 -0.1727 0.0425 0.3960 -0.0296 -0.1180 0.0000 0.0000 0.0000 0.0000 0.0950 -0.1895 0.0564 -0.0149 -0.0740 0.0826 43. (0.00124) RY*( 3) C 2 s( 0.00%)p 1.00( 66.78%)d 0.50( 33.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0297 0.7827 0.1869 0.1392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4896 0.1279 -0.1473 0.2334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00065) RY*( 4) C 2 s( 37.58%)p 0.17( 6.42%)d 1.49( 56.00%) -0.0000 0.0103 0.5926 -0.1564 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.1759 0.0896 -0.0126 0.0051 -0.0855 0.1195 -0.0567 0.0000 0.0000 0.0000 0.0000 0.6117 -0.3839 -0.0363 0.0425 -0.1479 0.1155 45. (0.00043) RY*( 5) C 2 s( 0.96%)p61.02( 58.69%)d41.96( 40.35%) -0.0000 0.0058 0.0572 -0.0353 0.0712 -0.0000 -0.0000 -0.0000 -0.0000 -0.0044 0.0177 -0.4465 0.4283 0.0045 -0.0342 -0.2469 0.3762 -0.0000 -0.0000 -0.0000 -0.0000 -0.0683 0.0537 -0.1154 0.1836 -0.3579 0.4699 46. (0.00027) RY*( 6) C 2 s( 42.30%)p 0.44( 18.53%)d 0.93( 39.17%) -0.0000 0.0149 0.4919 0.4253 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0275 0.0367 -0.1128 0.1176 0.0132 -0.2330 -0.2246 -0.2275 -0.0000 -0.0000 -0.0000 -0.0000 -0.3147 -0.0454 0.4552 -0.2449 0.1346 0.0720 47. (0.00021) RY*( 7) C 2 s( 0.00%)p 1.00( 5.40%)d17.53( 94.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.1962 0.0395 -0.1174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2010 0.6264 0.6353 0.3311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00012) RY*( 8) C 2 s( 28.09%)p 0.94( 26.51%)d 1.62( 45.40%) 0.0000 -0.0216 0.1520 0.4991 -0.0906 0.0000 0.0000 0.0000 0.0000 0.0217 0.1562 0.3474 0.2546 0.0021 0.0097 -0.2011 -0.1189 0.0000 0.0000 0.0000 0.0000 0.0700 0.1486 -0.6365 0.0753 -0.0519 -0.1164 49. (0.00005) RY*( 9) C 2 s( 10.92%)p 1.91( 20.80%)d 6.25( 68.28%) 50. (0.00003) RY*(10) C 2 s( 30.59%)p 1.21( 37.10%)d 1.06( 32.32%) 51. (0.00001) RY*(11) C 2 s( 4.08%)p10.63( 43.40%)d12.87( 52.52%) 52. (0.00000) RY*(12) C 2 s( 14.96%)p 3.97( 59.38%)d 1.72( 25.66%) 53. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 24.41%)d 3.10( 75.59%) 54. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 3.01%)d32.25( 96.99%) 55. (0.00000) RY*(15) C 2 s( 92.55%)p 0.03( 3.00%)d 0.05( 4.45%) 56. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.84%)d53.40( 98.16%) 57. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 58. (0.00000) RY*(18) C 2 s( 15.91%)p 0.95( 15.18%)d 4.33( 68.91%) 59. (0.00000) RY*(19) C 2 s( 3.70%)p16.09( 59.56%)d 9.93( 36.74%) 60. (0.00000) RY*(20) C 2 s( 2.11%)p 2.65( 5.60%)d43.70( 92.29%) 61. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 62. (0.00000) RY*(22) C 2 s( 7.54%)p 9.22( 69.55%)d 3.04( 22.91%) 63. (0.00399) RY*( 1) C 3 s( 8.36%)p 9.93( 83.06%)d 1.03( 8.58%) 0.0000 -0.0166 0.2840 -0.0514 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0214 0.3556 0.0185 0.0124 -0.0012 0.8181 -0.1825 -0.0241 0.0000 0.0000 0.0000 0.0000 0.0494 -0.2746 0.0643 -0.0385 0.0092 -0.0472 64. (0.00128) RY*( 2) C 3 s( 0.53%)p99.99( 93.41%)d11.51( 6.06%) -0.0000 0.0145 0.0662 -0.0109 0.0237 -0.0000 -0.0000 -0.0000 -0.0000 -0.0292 -0.8422 0.1438 0.1727 0.0425 0.3960 -0.0296 -0.1180 -0.0000 -0.0000 -0.0000 -0.0000 -0.0950 0.1895 0.0564 -0.0149 -0.0740 0.0826 65. (0.00124) RY*( 3) C 3 s( 0.00%)p 1.00( 66.78%)d 0.50( 33.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0297 0.7827 0.1869 0.1392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4896 -0.1279 -0.1473 0.2334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (0.00065) RY*( 4) C 3 s( 37.58%)p 0.17( 6.42%)d 1.49( 56.00%) -0.0000 0.0103 0.5926 -0.1564 0.0005 0.0000 0.0000 0.0000 0.0000 0.0168 0.1759 -0.0896 0.0126 0.0051 -0.0855 0.1195 -0.0567 0.0000 0.0000 0.0000 0.0000 -0.6117 0.3839 -0.0363 0.0425 -0.1479 0.1155 67. (0.00043) RY*( 5) C 3 s( 0.96%)p61.02( 58.69%)d41.96( 40.35%) -0.0000 0.0058 0.0572 -0.0353 0.0712 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0177 0.4465 -0.4283 0.0045 -0.0342 -0.2469 0.3762 0.0000 0.0000 0.0000 0.0000 0.0683 -0.0537 -0.1154 0.1836 -0.3579 0.4699 68. (0.00027) RY*( 6) C 3 s( 42.30%)p 0.44( 18.53%)d 0.93( 39.17%) -0.0000 0.0149 0.4919 0.4253 0.0026 0.0000 0.0000 0.0000 0.0000 0.0275 -0.0367 0.1128 -0.1176 0.0132 -0.2330 -0.2246 -0.2275 0.0000 0.0000 0.0000 0.0000 0.3147 0.0454 0.4552 -0.2449 0.1346 0.0720 69. (0.00021) RY*( 7) C 3 s( 0.00%)p 1.00( 5.40%)d17.53( 94.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.1962 0.0395 -0.1174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2010 -0.6264 0.6353 0.3311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (0.00012) RY*( 8) C 3 s( 28.09%)p 0.94( 26.51%)d 1.62( 45.40%) 0.0000 -0.0216 0.1520 0.4991 -0.0906 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.1562 -0.3474 -0.2546 0.0021 0.0097 -0.2011 -0.1189 0.0000 0.0000 0.0000 0.0000 -0.0700 -0.1486 -0.6365 0.0753 -0.0519 -0.1164 71. (0.00005) RY*( 9) C 3 s( 10.92%)p 1.91( 20.80%)d 6.25( 68.28%) 72. (0.00003) RY*(10) C 3 s( 30.59%)p 1.21( 37.10%)d 1.06( 32.32%) 73. (0.00001) RY*(11) C 3 s( 4.08%)p10.63( 43.40%)d12.87( 52.52%) 74. (0.00000) RY*(12) C 3 s( 14.96%)p 3.97( 59.38%)d 1.72( 25.66%) 75. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 24.41%)d 3.10( 75.59%) 76. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 3.01%)d32.25( 96.99%) 77. (0.00000) RY*(15) C 3 s( 92.55%)p 0.03( 3.00%)d 0.05( 4.45%) 78. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.84%)d53.40( 98.16%) 79. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 80. (0.00000) RY*(18) C 3 s( 15.91%)p 0.95( 15.18%)d 4.33( 68.91%) 81. (0.00000) RY*(19) C 3 s( 3.70%)p16.09( 59.56%)d 9.93( 36.74%) 82. (0.00000) RY*(20) C 3 s( 2.11%)p 2.65( 5.60%)d43.70( 92.29%) 83. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 84. (0.00000) RY*(22) C 3 s( 7.54%)p 9.22( 69.55%)d 3.04( 22.91%) 85. (0.00443) RY*( 1) C 4 s( 2.53%)p34.31( 86.77%)d 4.23( 10.70%) 0.0000 0.0219 0.1485 -0.0423 -0.0313 0.0000 0.0000 0.0000 0.0000 0.0483 0.5497 0.0208 -0.0841 0.0759 0.7283 -0.0252 -0.1375 0.0000 0.0000 0.0000 0.0000 0.0024 0.0629 0.2752 -0.1055 0.1131 0.0580 86. (0.00340) RY*( 2) C 4 s( 7.31%)p11.27( 82.42%)d 1.40( 10.27%) 0.0000 -0.0123 0.2694 0.0178 0.0092 0.0000 0.0000 0.0000 0.0000 -0.0264 0.6581 -0.1066 0.0680 -0.0125 -0.6003 0.0933 0.0724 0.0000 0.0000 0.0000 0.0000 0.1853 0.1003 0.1462 0.0089 0.0187 0.1911 87. (0.00241) RY*( 3) C 4 s( 0.00%)p 1.00( 76.98%)d 0.30( 23.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 0.8595 0.0469 0.1672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3546 0.2015 0.2250 -0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (0.00098) RY*( 4) C 4 s( 0.25%)p99.99( 63.45%)d99.99( 36.30%) 0.0000 -0.0014 0.0305 -0.0286 -0.0269 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.1605 0.1490 -0.0465 0.0078 -0.1061 0.7178 -0.2406 0.0000 0.0000 0.0000 0.0000 -0.1173 -0.2775 0.4009 -0.1097 0.3111 -0.0517 89. (0.00079) RY*( 5) C 4 s( 0.00%)p 1.00( 12.70%)d 6.88( 87.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 -0.0588 0.3510 -0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4242 0.1459 0.7979 0.1874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. (0.00070) RY*( 6) C 4 s( 48.37%)p 0.33( 15.73%)d 0.74( 35.90%) -0.0000 0.0149 0.6952 -0.0118 0.0086 0.0000 0.0000 0.0000 0.0000 0.0226 -0.1592 0.0820 -0.0829 -0.0105 -0.0384 -0.2859 0.1857 0.0000 0.0000 0.0000 0.0000 0.1150 -0.2584 0.0725 -0.2438 0.1487 -0.4384 91. (0.00022) RY*( 7) C 4 s( 16.11%)p 1.69( 27.28%)d 3.51( 56.61%) -0.0000 -0.0094 0.0758 0.3664 -0.1450 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0718 -0.1051 -0.1686 0.0056 0.0040 0.1074 0.4653 0.0000 0.0000 0.0000 0.0000 -0.4595 0.5196 0.0858 -0.0520 0.2731 -0.0187 92. (0.00007) RY*( 8) C 4 s( 4.82%)p 5.28( 25.43%)d14.48( 69.75%) 93. (0.00005) RY*( 9) C 4 s( 27.14%)p 0.45( 12.10%)d 2.24( 60.76%) 94. (0.00003) RY*(10) C 4 s( 10.94%)p 2.30( 25.13%)d 5.85( 63.93%) 95. (0.00000) RY*(11) C 4 s( 0.00%)p 1.00( 84.46%)d 0.18( 15.54%) 96. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 97. (0.00000) RY*(13) C 4 s( 0.00%)p 1.00( 20.50%)d 3.88( 79.50%) 98. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 3.67%)d26.23( 96.33%) 99. (0.00000) RY*(15) C 4 s( 79.07%)p 0.20( 15.53%)d 0.07( 5.40%) 100. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 1.74%)d56.50( 98.26%) 101. (0.00000) RY*(17) C 4 s( 0.90%)p83.16( 74.91%)d26.86( 24.19%) 102. (0.00000) RY*(18) C 4 s( 23.47%)p 1.41( 33.09%)d 1.85( 43.44%) 103. (0.00000) RY*(19) C 4 s( 10.30%)p 8.04( 82.83%)d 0.67( 6.88%) 104. (0.00000) RY*(20) C 4 s( 6.75%)p 0.77( 5.19%)d13.04( 88.06%) 105. (0.00000) RY*(21) C 4 s( 53.36%)p 0.83( 44.21%)d 0.05( 2.43%) 106. (0.00000) RY*(22) C 4 s( 8.77%)p 0.71( 6.23%)d 9.69( 85.00%) 107. (0.00335) RY*( 1) O 5 s( 5.70%)p16.00( 91.22%)d 0.54( 3.08%) -0.0000 -0.0082 0.2244 0.0810 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0125 -0.9485 0.0916 0.0637 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0518 -0.0895 -0.0526 -0.1318 108. (0.00216) RY*( 2) O 5 s( 0.00%)p 1.00( 89.99%)d 0.11( 10.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.9411 0.1180 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3159 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. (0.00051) RY*( 3) O 5 s( 47.10%)p 0.17( 8.17%)d 0.95( 44.73%) 0.0000 0.0015 0.6420 0.2426 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0544 0.1695 -0.2017 0.0965 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.2369 0.0988 -0.5893 0.1849 110. (0.00035) RY*( 4) O 5 s( 0.00%)p 1.00( 89.32%)d 0.12( 10.68%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.6015 0.7180 -0.1245 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1368 0.2968 -0.0000 -0.0000 0.0000 -0.0000 111. (0.00034) RY*( 5) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8707 0.4918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. (0.00026) RY*( 6) O 5 s( 15.46%)p 2.01( 31.07%)d 3.46( 53.46%) -0.0000 -0.0165 0.3896 0.0327 -0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0155 0.1921 0.5087 0.1217 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.5148 -0.0593 0.4632 -0.2270 113. (0.00012) RY*( 7) O 5 s( 0.00%)p 1.00( 47.74%)d 1.09( 52.26%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0623 0.5092 0.4291 -0.1737 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6819 0.2398 -0.0000 0.0000 0.0000 0.0000 114. (0.00005) RY*( 8) O 5 s( 33.03%)p 0.16( 5.32%)d 1.87( 61.65%) 115. (0.00001) RY*( 9) O 5 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 116. (0.00000) RY*(10) O 5 s( 92.65%)p 0.02( 1.59%)d 0.06( 5.76%) 117. (0.00001) RY*(11) O 5 s( 2.77%)p22.31( 61.68%)d12.86( 35.55%) 118. (0.00000) RY*(12) O 5 s( 2.37%)p40.95( 97.20%)d 0.18( 0.43%) 119. (0.00000) RY*(13) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 120. (0.00000) RY*(14) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 10.15%)d 8.85( 89.85%) 122. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 123. (0.00001) RY*(17) O 5 s( 0.00%)p 1.00( 52.75%)d 0.90( 47.25%) 124. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 12.10%)d 7.27( 87.90%) 125. (0.00000) RY*(19) O 5 s( 99.86%)p 0.00( 0.08%)d 0.00( 0.06%) 126. (0.00000) RY*(20) O 5 s( 0.56%)p 1.69( 0.94%)d99.99( 98.50%) 127. (0.00000) RY*(21) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 128. (0.00000) RY*(22) O 5 s( 0.44%)p 7.07( 3.12%)d99.99( 96.44%) 129. (0.00032) RY*( 1) H 6 s( 94.19%)p 0.06( 5.81%) 0.0036 0.9700 0.0300 0.0000 -0.0501 0.2358 130. (0.00020) RY*( 2) H 6 s( 98.66%)p 0.01( 1.34%) -0.0005 -0.0539 0.9918 0.0000 0.0482 0.1055 131. (0.00021) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 132. (0.00005) RY*( 4) H 6 s( 6.50%)p14.40( 93.50%) 133. (0.00002) RY*( 5) H 6 s( 0.71%)p99.99( 99.29%) 134. (0.00034) RY*( 1) H 7 s( 98.27%)p 0.02( 1.73%) 0.0029 0.9913 0.0071 0.0000 -0.0904 -0.0958 135. (0.00026) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 136. (0.00021) RY*( 3) H 7 s( 99.76%)p 0.00( 0.24%) -0.0002 -0.0124 0.9987 0.0000 -0.0052 -0.0490 137. (0.00004) RY*( 4) H 7 s( 0.85%)p99.99( 99.15%) 138. (0.00005) RY*( 5) H 7 s( 1.18%)p83.79( 98.82%) 139. (0.00034) RY*( 1) H 8 s( 98.27%)p 0.02( 1.73%) 0.0029 0.9913 0.0071 0.0000 0.0904 -0.0958 140. (0.00026) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 141. (0.00021) RY*( 3) H 8 s( 99.76%)p 0.00( 0.24%) -0.0002 -0.0124 0.9987 0.0000 0.0052 -0.0490 142. (0.00004) RY*( 4) H 8 s( 0.85%)p99.99( 99.15%) 143. (0.00005) RY*( 5) H 8 s( 1.18%)p83.79( 98.82%) 144. (0.00032) RY*( 1) H 9 s( 94.19%)p 0.06( 5.81%) 0.0036 0.9700 0.0300 0.0000 0.0501 0.2358 145. (0.00020) RY*( 2) H 9 s( 98.66%)p 0.01( 1.34%) -0.0005 -0.0539 0.9918 0.0000 -0.0482 0.1055 146. (0.00021) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 147. (0.00005) RY*( 4) H 9 s( 6.50%)p14.40( 93.50%) 148. (0.00002) RY*( 5) H 9 s( 0.71%)p99.99( 99.29%) 149. (0.01361) BD*( 1) C 1 - C 2 ( 50.40%) 0.7100* C 1 s( 41.61%)p 1.40( 58.27%)d 0.00( 0.12%) -0.0002 -0.6450 0.0102 0.0072 0.0005 0.0000 0.0000 0.0000 0.0000 0.1435 0.0343 -0.0114 0.0008 0.7482 -0.0262 -0.0150 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0004 0.0099 -0.0094 -0.0267 -0.0009 ( 49.60%) -0.7042* C 2 s( 34.30%)p 1.91( 65.54%)d 0.00( 0.17%) 0.0000 -0.5855 0.0140 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.3119 0.0451 -0.0035 -0.0000 -0.7455 0.0137 0.0123 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0087 0.0163 -0.0081 -0.0346 -0.0045 150. (0.26001) BD*( 2) C 1 - C 2 ( 50.82%) 0.7129* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0373 0.0167 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0055 -0.0170 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.18%) -0.7013* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0368 0.0180 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0017 0.0248 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 151. (0.01948) BD*( 1) C 1 - O 5 ( 69.53%) 0.8338* C 1 s( 23.69%)p 3.21( 76.12%)d 0.01( 0.19%) -0.0002 0.4862 -0.0228 0.0081 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.6759 0.0258 0.0114 0.0027 0.5449 -0.0809 0.0101 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0274 -0.0146 -0.0295 -0.0006 -0.0033 0.0040 ( 30.47%) -0.5520* O 5 s( 31.58%)p 2.16( 68.12%)d 0.01( 0.30%) -0.0001 0.5616 -0.0209 0.0010 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7054 -0.0218 -0.0060 -0.0011 -0.4277 -0.0141 0.0082 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0441 -0.0017 -0.0237 0.0005 0.0210 -0.0019 152. (0.01554) BD*( 1) C 1 - H 9 ( 39.91%) 0.6317* C 1 s( 34.61%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0004 -0.5880 -0.0176 -0.0026 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.7192 -0.0085 0.0068 0.0057 -0.3685 0.0014 0.0046 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0230 0.0001 0.0100 0.0031 0.0056 0.0013 ( 60.09%) -0.7752* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0004 -0.0006 -0.0000 0.0195 0.0098 153. (0.01157) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 32.96%)p 2.03( 66.89%)d 0.00( 0.15%) 0.0000 0.5740 -0.0099 -0.0015 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.8089 0.0134 0.0134 -0.0007 -0.1119 0.0406 -0.0069 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0047 -0.0358 0.0009 0.0006 -0.0117 ( 50.00%) -0.7071* C 3 s( 32.96%)p 2.03( 66.89%)d 0.00( 0.15%) 0.0000 0.5740 -0.0099 -0.0015 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8089 -0.0134 -0.0134 0.0007 -0.1119 0.0406 -0.0069 0.0012 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0047 -0.0358 0.0009 0.0006 -0.0117 154. (0.01172) BD*( 1) C 2 - H 8 ( 38.87%) 0.6234* C 2 s( 32.56%)p 2.07( 67.40%)d 0.00( 0.04%) -0.0003 0.5703 0.0184 0.0019 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.4952 0.0052 -0.0012 -0.0026 -0.6548 -0.0031 -0.0004 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0124 -0.0109 -0.0051 -0.0022 0.0066 0.0039 ( 61.13%) -0.7819* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0000 0.0011 -0.0000 -0.0143 0.0170 155. (0.01361) BD*( 1) C 3 - C 4 ( 49.60%) 0.7042* C 3 s( 34.30%)p 1.91( 65.54%)d 0.00( 0.17%) 0.0000 -0.5855 0.0140 0.0002 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.3119 -0.0451 0.0035 0.0000 -0.7455 0.0137 0.0123 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0047 0.0087 0.0163 -0.0081 -0.0346 -0.0045 ( 50.40%) -0.7100* C 4 s( 41.61%)p 1.40( 58.27%)d 0.00( 0.12%) -0.0002 -0.6450 0.0102 0.0072 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.1435 -0.0343 0.0114 -0.0008 0.7482 -0.0262 -0.0150 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0178 0.0004 0.0099 -0.0094 -0.0267 -0.0009 156. (0.26001) BD*( 2) C 3 - C 4 ( 49.18%) 0.7013* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9988 -0.0368 -0.0180 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0012 0.0017 -0.0248 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.82%) -0.7129* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9990 -0.0373 -0.0167 -0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0069 -0.0055 0.0170 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 157. (0.01172) BD*( 1) C 3 - H 7 ( 38.87%) 0.6234* C 3 s( 32.56%)p 2.07( 67.40%)d 0.00( 0.04%) -0.0003 0.5703 0.0184 0.0019 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.4952 -0.0052 0.0012 0.0026 -0.6548 -0.0031 -0.0004 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0124 0.0109 -0.0051 -0.0022 0.0066 0.0039 ( 61.13%) -0.7819* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0000 0.0011 -0.0000 0.0143 0.0170 158. (0.01948) BD*( 1) C 4 - O 5 ( 69.53%) 0.8338* C 4 s( 23.69%)p 3.21( 76.12%)d 0.01( 0.19%) 0.0002 -0.4862 0.0228 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6759 0.0258 0.0114 0.0027 -0.5449 0.0809 -0.0101 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0274 -0.0146 0.0295 0.0006 0.0033 -0.0040 ( 30.47%) -0.5520* O 5 s( 31.58%)p 2.16( 68.12%)d 0.01( 0.30%) 0.0001 -0.5616 0.0209 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.7054 -0.0218 -0.0060 -0.0011 0.4277 0.0141 -0.0082 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0441 -0.0017 0.0237 -0.0005 -0.0210 0.0019 159. (0.01554) BD*( 1) C 4 - H 6 ( 39.91%) 0.6317* C 4 s( 34.61%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0004 -0.5880 -0.0176 -0.0026 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.7192 0.0085 -0.0068 -0.0057 -0.3685 0.0014 0.0046 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 0.0230 -0.0001 0.0100 0.0031 0.0056 0.0013 ( 60.09%) -0.7752* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0004 -0.0006 -0.0000 -0.0195 0.0098 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 - C 2 163.8 270.0 166.8 270.0 2.9 20.5 90.0 4.4 2. BD ( 2) C 1 - C 2 163.8 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - O 5 53.4 270.0 -- -- -- 122.6 90.0 4.0 5. BD ( 1) C 2 - C 3 90.0 270.0 95.6 270.0 5.6 95.6 90.0 5.6 7. BD ( 1) C 3 - C 4 16.2 270.0 20.5 270.0 4.4 166.8 90.0 2.9 8. BD ( 2) C 3 - C 4 16.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - O 5 53.4 90.0 -- -- -- 122.6 270.0 4.0 17. LP ( 1) O 5 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) O 5 -- -- 90.0 0.0 -- -- -- -- 150. BD*( 2) C 1 - C 2 163.8 270.0 90.0 0.0 90.0 90.0 0.0 90.0 156. BD*( 2) C 3 - C 4 16.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 3 1.36 2.38 0.051 1. BD ( 1) C 1 - C 2 /152. BD*( 1) C 1 - H 9 1.84 1.14 0.041 1. BD ( 1) C 1 - C 2 /153. BD*( 1) C 2 - C 3 1.79 1.24 0.042 1. BD ( 1) C 1 - C 2 /154. BD*( 1) C 2 - H 8 1.39 1.17 0.036 1. BD ( 1) C 1 - C 2 /157. BD*( 1) C 3 - H 7 3.89 1.17 0.060 2. BD ( 2) C 1 - C 2 / 65. RY*( 3) C 3 1.50 1.08 0.037 2. BD ( 2) C 1 - C 2 /108. RY*( 2) O 5 0.83 0.77 0.023 2. BD ( 2) C 1 - C 2 /156. BD*( 2) C 3 - C 4 15.35 0.30 0.063 3. BD ( 1) C 1 - O 5 / 42. RY*( 2) C 2 1.22 2.12 0.045 3. BD ( 1) C 1 - O 5 / 85. RY*( 1) C 4 1.12 1.87 0.041 3. BD ( 1) C 1 - O 5 / 86. RY*( 2) C 4 1.29 2.47 0.050 3. BD ( 1) C 1 - O 5 /149. BD*( 1) C 1 - C 2 0.52 1.49 0.025 3. BD ( 1) C 1 - O 5 /154. BD*( 1) C 2 - H 8 2.46 1.33 0.051 3. BD ( 1) C 1 - O 5 /159. BD*( 1) C 4 - H 6 1.97 1.31 0.045 4. BD ( 1) C 1 - H 9 / 41. RY*( 1) C 2 1.52 2.21 0.052 4. BD ( 1) C 1 - H 9 / 45. RY*( 5) C 2 0.59 2.59 0.035 4. BD ( 1) C 1 - H 9 /107. RY*( 1) O 5 0.97 1.55 0.035 4. BD ( 1) C 1 - H 9 /149. BD*( 1) C 1 - C 2 1.31 1.16 0.035 4. BD ( 1) C 1 - H 9 /153. BD*( 1) C 2 - C 3 1.68 1.07 0.038 4. BD ( 1) C 1 - H 9 /158. BD*( 1) C 4 - O 5 2.77 0.91 0.045 5. BD ( 1) C 2 - C 3 / 19. RY*( 1) C 1 1.19 1.64 0.040 5. BD ( 1) C 2 - C 3 / 22. RY*( 4) C 1 0.57 1.84 0.029 5. BD ( 1) C 2 - C 3 / 85. RY*( 1) C 4 1.19 1.64 0.040 5. BD ( 1) C 2 - C 3 / 88. RY*( 4) C 4 0.57 1.84 0.029 5. BD ( 1) C 2 - C 3 /149. BD*( 1) C 1 - C 2 2.03 1.26 0.045 5. BD ( 1) C 2 - C 3 /151. BD*( 1) C 1 - O 5 2.17 1.01 0.042 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 1 - H 9 5.11 1.07 0.066 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 2 - H 8 0.93 1.10 0.029 5. BD ( 1) C 2 - C 3 /155. BD*( 1) C 3 - C 4 2.03 1.26 0.045 5. BD ( 1) C 2 - C 3 /157. BD*( 1) C 3 - H 7 0.93 1.10 0.029 5. BD ( 1) C 2 - C 3 /158. BD*( 1) C 4 - O 5 2.17 1.01 0.042 5. BD ( 1) C 2 - C 3 /159. BD*( 1) C 4 - H 6 5.11 1.07 0.066 6. BD ( 1) C 2 - H 8 / 20. RY*( 2) C 1 1.85 2.11 0.056 6. BD ( 1) C 2 - H 8 / 25. RY*( 7) C 1 1.01 4.03 0.057 6. BD ( 1) C 2 - H 8 / 63. RY*( 1) C 3 1.37 2.19 0.049 6. BD ( 1) C 2 - H 8 / 64. RY*( 2) C 3 0.50 1.77 0.027 6. BD ( 1) C 2 - H 8 /149. BD*( 1) C 1 - C 2 1.17 1.14 0.033 6. BD ( 1) C 2 - H 8 /151. BD*( 1) C 1 - O 5 2.89 0.89 0.045 6. BD ( 1) C 2 - H 8 /153. BD*( 1) C 2 - C 3 0.60 1.05 0.022 6. BD ( 1) C 2 - H 8 /155. BD*( 1) C 3 - C 4 1.29 1.14 0.034 7. BD ( 1) C 3 - C 4 / 41. RY*( 1) C 2 1.36 2.38 0.051 7. BD ( 1) C 3 - C 4 /153. BD*( 1) C 2 - C 3 1.79 1.24 0.042 7. BD ( 1) C 3 - C 4 /154. BD*( 1) C 2 - H 8 3.89 1.17 0.060 7. BD ( 1) C 3 - C 4 /157. BD*( 1) C 3 - H 7 1.39 1.17 0.036 7. BD ( 1) C 3 - C 4 /159. BD*( 1) C 4 - H 6 1.84 1.14 0.041 8. BD ( 2) C 3 - C 4 / 43. RY*( 3) C 2 1.50 1.08 0.037 8. BD ( 2) C 3 - C 4 /108. RY*( 2) O 5 0.83 0.77 0.023 8. BD ( 2) C 3 - C 4 /150. BD*( 2) C 1 - C 2 15.35 0.30 0.063 9. BD ( 1) C 3 - H 7 / 41. RY*( 1) C 2 1.37 2.19 0.049 9. BD ( 1) C 3 - H 7 / 42. RY*( 2) C 2 0.50 1.77 0.027 9. BD ( 1) C 3 - H 7 / 86. RY*( 2) C 4 1.85 2.11 0.056 9. BD ( 1) C 3 - H 7 / 91. RY*( 7) C 4 1.01 4.03 0.057 9. BD ( 1) C 3 - H 7 /149. BD*( 1) C 1 - C 2 1.29 1.14 0.034 9. BD ( 1) C 3 - H 7 /153. BD*( 1) C 2 - C 3 0.60 1.05 0.022 9. BD ( 1) C 3 - H 7 /155. BD*( 1) C 3 - C 4 1.17 1.14 0.033 9. BD ( 1) C 3 - H 7 /158. BD*( 1) C 4 - O 5 2.89 0.89 0.045 10. BD ( 1) C 4 - O 5 / 19. RY*( 1) C 1 1.12 1.87 0.041 10. BD ( 1) C 4 - O 5 / 20. RY*( 2) C 1 1.29 2.47 0.050 10. BD ( 1) C 4 - O 5 / 64. RY*( 2) C 3 1.22 2.12 0.045 10. BD ( 1) C 4 - O 5 /152. BD*( 1) C 1 - H 9 1.97 1.31 0.045 10. BD ( 1) C 4 - O 5 /155. BD*( 1) C 3 - C 4 0.52 1.49 0.025 10. BD ( 1) C 4 - O 5 /157. BD*( 1) C 3 - H 7 2.46 1.33 0.051 11. BD ( 1) C 4 - H 6 / 63. RY*( 1) C 3 1.52 2.21 0.052 11. BD ( 1) C 4 - H 6 / 67. RY*( 5) C 3 0.59 2.59 0.035 11. BD ( 1) C 4 - H 6 /107. RY*( 1) O 5 0.97 1.55 0.035 11. BD ( 1) C 4 - H 6 /151. BD*( 1) C 1 - O 5 2.77 0.91 0.045 11. BD ( 1) C 4 - H 6 /153. BD*( 1) C 2 - C 3 1.68 1.07 0.038 11. BD ( 1) C 4 - H 6 /155. BD*( 1) C 3 - C 4 1.31 1.16 0.035 12. CR ( 1) C 1 / 41. RY*( 1) C 2 0.95 11.75 0.094 12. CR ( 1) C 1 / 42. RY*( 2) C 2 1.30 11.33 0.108 12. CR ( 1) C 1 /145. RY*( 2) H 9 0.54 12.14 0.072 12. CR ( 1) C 1 /149. BD*( 1) C 1 - C 2 1.11 10.69 0.097 12. CR ( 1) C 1 /151. BD*( 1) C 1 - O 5 0.89 10.45 0.086 12. CR ( 1) C 1 /154. BD*( 1) C 2 - H 8 0.70 10.53 0.077 12. CR ( 1) C 1 /158. BD*( 1) C 4 - O 5 1.05 10.45 0.094 13. CR ( 1) C 2 / 19. RY*( 1) C 1 0.67 11.01 0.076 13. CR ( 1) C 2 / 20. RY*( 2) C 1 1.20 11.60 0.105 13. CR ( 1) C 2 / 64. RY*( 2) C 3 0.99 11.26 0.094 13. CR ( 1) C 2 /141. RY*( 3) H 8 0.61 12.03 0.077 13. CR ( 1) C 2 /149. BD*( 1) C 1 - C 2 0.61 10.63 0.072 13. CR ( 1) C 2 /152. BD*( 1) C 1 - H 9 0.96 10.44 0.090 13. CR ( 1) C 2 /157. BD*( 1) C 3 - H 7 0.61 10.47 0.072 14. CR ( 1) C 3 / 42. RY*( 2) C 2 0.99 11.26 0.094 14. CR ( 1) C 3 / 85. RY*( 1) C 4 0.67 11.01 0.076 14. CR ( 1) C 3 / 86. RY*( 2) C 4 1.20 11.60 0.105 14. CR ( 1) C 3 /136. RY*( 3) H 7 0.61 12.03 0.077 14. CR ( 1) C 3 /154. BD*( 1) C 2 - H 8 0.61 10.47 0.072 14. CR ( 1) C 3 /155. BD*( 1) C 3 - C 4 0.61 10.63 0.072 14. CR ( 1) C 3 /159. BD*( 1) C 4 - H 6 0.96 10.44 0.090 15. CR ( 1) C 4 / 63. RY*( 1) C 3 0.95 11.75 0.094 15. CR ( 1) C 4 / 64. RY*( 2) C 3 1.30 11.33 0.108 15. CR ( 1) C 4 /130. RY*( 2) H 6 0.54 12.14 0.072 15. CR ( 1) C 4 /151. BD*( 1) C 1 - O 5 1.05 10.45 0.094 15. CR ( 1) C 4 /155. BD*( 1) C 3 - C 4 1.11 10.69 0.097 15. CR ( 1) C 4 /157. BD*( 1) C 3 - H 7 0.70 10.53 0.077 15. CR ( 1) C 4 /158. BD*( 1) C 4 - O 5 0.89 10.45 0.086 16. CR ( 1) O 5 / 19. RY*( 1) C 1 1.86 19.96 0.172 16. CR ( 1) O 5 / 85. RY*( 1) C 4 1.86 19.96 0.172 17. LP ( 1) O 5 / 19. RY*( 1) C 1 3.40 1.56 0.065 17. LP ( 1) O 5 / 85. RY*( 1) C 4 3.40 1.56 0.065 17. LP ( 1) O 5 /149. BD*( 1) C 1 - C 2 2.99 1.18 0.053 17. LP ( 1) O 5 /152. BD*( 1) C 1 - H 9 1.65 0.99 0.036 17. LP ( 1) O 5 /155. BD*( 1) C 3 - C 4 2.99 1.18 0.053 17. LP ( 1) O 5 /159. BD*( 1) C 4 - H 6 1.65 0.99 0.036 18. LP ( 2) O 5 / 21. RY*( 3) C 1 1.11 0.84 0.029 18. LP ( 2) O 5 / 23. RY*( 5) C 1 0.87 2.53 0.045 18. LP ( 2) O 5 / 87. RY*( 3) C 4 1.11 0.84 0.029 18. LP ( 2) O 5 / 89. RY*( 5) C 4 0.87 2.53 0.045 18. LP ( 2) O 5 /150. BD*( 2) C 1 - C 2 26.65 0.36 0.088 18. LP ( 2) O 5 /156. BD*( 2) C 3 - C 4 26.65 0.36 0.088 150. BD*( 2) C 1 - C 2 / 21. RY*( 3) C 1 2.16 0.48 0.080 156. BD*( 2) C 3 - C 4 / 87. RY*( 3) C 4 2.16 0.48 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O) 1. BD ( 1) C 1 - C 2 1.98670 -0.73049 157(v),152(g),153(g),154(g) 63(v) 2. BD ( 2) C 1 - C 2 1.88095 -0.27694 156(v),65(v),108(v) 3. BD ( 1) C 1 - O 5 1.99072 -0.89469 154(v),159(v),86(v),42(v) 85(v),149(g) 4. BD ( 1) C 1 - H 9 1.98533 -0.55968 158(v),153(v),41(v),149(g) 107(v),45(v) 5. BD ( 1) C 2 - C 3 1.96900 -0.65936 152(v),159(v),151(v),158(v) 149(g),155(g),19(v),85(v) 154(g),157(g),22(v),88(v) 6. BD ( 1) C 2 - H 8 1.98202 -0.53955 151(v),20(v),63(v),155(v) 149(g),25(v),153(g),64(v) 7. BD ( 1) C 3 - C 4 1.98670 -0.73049 154(v),159(g),153(g),157(g) 41(v) 8. BD ( 2) C 3 - C 4 1.88095 -0.27694 150(v),43(v),108(v) 9. BD ( 1) C 3 - H 7 1.98202 -0.53955 158(v),86(v),41(v),149(v) 155(g),91(v),153(g),42(v) 10. BD ( 1) C 4 - O 5 1.99072 -0.89469 157(v),152(v),20(v),64(v) 19(v),155(g) 11. BD ( 1) C 4 - H 6 1.98533 -0.55968 151(v),153(v),63(v),155(g) 107(v),67(v) 12. CR ( 1) C 1 1.99907 -10.09675 42(v),149(g),158(v),41(v) 151(g),154(v),145(v) 13. CR ( 1) C 2 1.99915 -10.03235 20(v),64(v),152(v),19(v) 149(g),157(v),141(v) 14. CR ( 1) C 3 1.99915 -10.03235 86(v),42(v),159(v),85(v) 155(g),154(v),136(v) 15. CR ( 1) C 4 1.99907 -10.09675 64(v),155(g),151(v),63(v) 158(g),157(v),130(v) 16. CR ( 1) O 5 1.99974 -18.98147 19(v),85(v) 17. LP ( 1) O 5 1.97241 -0.58241 19(v),85(v),149(v),155(v) 152(v),159(v) 18. LP ( 2) O 5 1.70533 -0.33778 150(v),156(v),21(v),87(v) 23(v),89(v) 19. RY*( 1) C 1 0.00443 0.97818 20. RY*( 2) C 1 0.00340 1.57173 21. RY*( 3) C 1 0.00241 0.50364 22. RY*( 4) C 1 0.00098 1.17880 23. RY*( 5) C 1 0.00079 2.19704 24. RY*( 6) C 1 0.00070 1.50999 25. RY*( 7) C 1 0.00022 3.49196 26. RY*( 8) C 1 0.00007 1.65611 27. RY*( 9) C 1 0.00005 1.50919 28. RY*( 10) C 1 0.00003 4.82843 29. RY*( 11) C 1 0.00000 0.63001 30. RY*( 12) C 1 0.00000 2.56496 31. RY*( 13) C 1 0.00000 1.61584 32. RY*( 14) C 1 0.00000 2.37714 33. RY*( 15) C 1 0.00000 15.16467 34. RY*( 16) C 1 0.00000 2.20008 35. RY*( 17) C 1 0.00000 1.01249 36. RY*( 18) C 1 0.00000 5.17893 37. RY*( 19) C 1 0.00000 2.84635 38. RY*( 20) C 1 0.00000 3.19557 39. RY*( 21) C 1 0.00000 2.00672 40. RY*( 22) C 1 0.00000 3.01806 41. RY*( 1) C 2 0.00399 1.64953 42. RY*( 2) C 2 0.00128 1.22990 43. RY*( 3) C 2 0.00124 0.80592 44. RY*( 4) C 2 0.00065 1.47290 45. RY*( 5) C 2 0.00043 2.03311 46. RY*( 6) C 2 0.00027 1.20771 47. RY*( 7) C 2 0.00021 2.71834 48. RY*( 8) C 2 0.00012 2.52102 49. RY*( 9) C 2 0.00005 2.72908 50. RY*( 10) C 2 0.00003 1.50329 51. RY*( 11) C 2 0.00001 2.20534 52. RY*( 12) C 2 0.00000 2.69658 53. RY*( 13) C 2 0.00000 0.87042 54. RY*( 14) C 2 0.00000 1.98673 55. RY*( 15) C 2 0.00000 20.19590 56. RY*( 16) C 2 0.00000 2.61807 57. RY*( 17) C 2 0.00000 0.49244 58. RY*( 18) C 2 0.00000 2.81332 59. RY*( 19) C 2 0.00000 2.51164 60. RY*( 20) C 2 0.00000 3.36074 61. RY*( 21) C 2 0.00000 2.72360 62. RY*( 22) C 2 0.00000 1.45557 63. RY*( 1) C 3 0.00399 1.64953 64. RY*( 2) C 3 0.00128 1.22990 65. RY*( 3) C 3 0.00124 0.80592 66. RY*( 4) C 3 0.00065 1.47290 67. RY*( 5) C 3 0.00043 2.03311 68. RY*( 6) C 3 0.00027 1.20771 69. RY*( 7) C 3 0.00021 2.71834 70. RY*( 8) C 3 0.00012 2.52102 71. RY*( 9) C 3 0.00005 2.72908 72. RY*( 10) C 3 0.00003 1.50329 73. RY*( 11) C 3 0.00001 2.20534 74. RY*( 12) C 3 0.00000 2.69658 75. RY*( 13) C 3 0.00000 0.87042 76. RY*( 14) C 3 0.00000 1.98673 77. RY*( 15) C 3 0.00000 20.19590 78. RY*( 16) C 3 0.00000 2.61807 79. RY*( 17) C 3 0.00000 0.49244 80. RY*( 18) C 3 0.00000 2.81332 81. RY*( 19) C 3 0.00000 2.51164 82. RY*( 20) C 3 0.00000 3.36074 83. RY*( 21) C 3 0.00000 2.72360 84. RY*( 22) C 3 0.00000 1.45557 85. RY*( 1) C 4 0.00443 0.97818 86. RY*( 2) C 4 0.00340 1.57173 87. RY*( 3) C 4 0.00241 0.50364 88. RY*( 4) C 4 0.00098 1.17880 89. RY*( 5) C 4 0.00079 2.19704 90. RY*( 6) C 4 0.00070 1.50999 91. RY*( 7) C 4 0.00022 3.49196 92. RY*( 8) C 4 0.00007 1.65611 93. RY*( 9) C 4 0.00005 1.50919 94. RY*( 10) C 4 0.00003 4.82843 95. RY*( 11) C 4 0.00000 0.63001 96. RY*( 12) C 4 0.00000 2.56496 97. RY*( 13) C 4 0.00000 1.61584 98. RY*( 14) C 4 0.00000 2.37714 99. RY*( 15) C 4 0.00000 15.16466 100. RY*( 16) C 4 0.00000 2.20008 101. RY*( 17) C 4 0.00000 1.01249 102. RY*( 18) C 4 0.00000 5.17893 103. RY*( 19) C 4 0.00000 2.84635 104. RY*( 20) C 4 0.00000 3.19557 105. RY*( 21) C 4 0.00000 2.00672 106. RY*( 22) C 4 0.00000 3.01806 107. RY*( 1) O 5 0.00335 0.99256 108. RY*( 2) O 5 0.00216 0.49363 109. RY*( 3) O 5 0.00051 1.53544 110. RY*( 4) O 5 0.00035 1.83908 111. RY*( 5) O 5 0.00034 3.06209 112. RY*( 6) O 5 0.00026 1.75930 113. RY*( 7) O 5 0.00012 1.86465 114. RY*( 8) O 5 0.00005 1.58789 115. RY*( 9) O 5 0.00001 4.74117 116. RY*( 10) O 5 0.00000 1.22322 117. RY*( 11) O 5 0.00001 1.12414 118. RY*( 12) O 5 0.00000 5.19628 119. RY*( 13) O 5 0.00000 4.89118 120. RY*( 14) O 5 0.00000 5.55371 121. RY*( 15) O 5 0.00000 1.64056 122. RY*( 16) O 5 0.00000 6.85790 123. RY*( 17) O 5 0.00001 1.58811 124. RY*( 18) O 5 0.00000 6.68240 125. RY*( 19) O 5 0.00000 49.56480 126. RY*( 20) O 5 0.00000 6.71209 127. RY*( 21) O 5 0.00000 0.97156 128. RY*( 22) O 5 0.00000 6.32923 129. RY*( 1) H 6 0.00032 0.95804 130. RY*( 2) H 6 0.00020 2.04725 131. RY*( 3) H 6 0.00021 1.90396 132. RY*( 4) H 6 0.00005 2.44377 133. RY*( 5) H 6 0.00002 2.63616 134. RY*( 1) H 7 0.00034 0.97985 135. RY*( 2) H 7 0.00026 1.94209 136. RY*( 3) H 7 0.00021 1.99629 137. RY*( 4) H 7 0.00004 2.54323 138. RY*( 5) H 7 0.00005 2.63865 139. RY*( 1) H 8 0.00034 0.97985 140. RY*( 2) H 8 0.00026 1.94209 141. RY*( 3) H 8 0.00021 1.99629 142. RY*( 4) H 8 0.00004 2.54323 143. RY*( 5) H 8 0.00005 2.63865 144. RY*( 1) H 9 0.00032 0.95804 145. RY*( 2) H 9 0.00020 2.04725 146. RY*( 3) H 9 0.00021 1.90396 147. RY*( 4) H 9 0.00005 2.44377 148. RY*( 5) H 9 0.00002 2.63616 149. BD*( 1) C 1 - C 2 0.01361 0.59614 150. BD*( 2) C 1 - C 2 0.26001 0.02029 156(v),21(g) 151. BD*( 1) C 1 - O 5 0.01948 0.34972 152. BD*( 1) C 1 - H 9 0.01554 0.41079 153. BD*( 1) C 2 - C 3 0.01157 0.50579 154. BD*( 1) C 2 - H 8 0.01172 0.43773 155. BD*( 1) C 3 - C 4 0.01361 0.59614 156. BD*( 2) C 3 - C 4 0.26001 0.02029 150(v),87(g) 157. BD*( 1) C 3 - H 7 0.01172 0.43773 158. BD*( 1) C 4 - O 5 0.01948 0.34972 159. BD*( 1) C 4 - H 6 0.01554 0.41079 ------------------------------- Total Lewis 35.29439 ( 98.0400%) Valence non-Lewis 0.65231 ( 1.8120%) Rydberg non-Lewis 0.05331 ( 0.1481%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C4H4O1\BESSELMAN\03-Apr-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C4H4O furan C2v\\0,1\C\C,1,1.355188799\C,2,1.433144,1,106.161 8049\C,3,1.355188799,2,106.1618049,1,0.,0\O,1,1.362642457,2,110.449701 2,3,0.,0\H,4,1.076163466,3,133.5718084,2,180.,0\H,3,1.077733365,2,127. 4793298,1,180.,0\H,2,1.077733365,1,126.3588653,5,180.,0\H,1,1.07616346 6,2,133.5718084,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-230. 0937374\RMSD=9.378e-09\Dipole=-0.0781213,0.,0.2695661\Quadrupole=2.733 3941,-2.9824277,0.2490336,0.,0.7859903,0.\PG=C02V [C2(O1),SGV(C4H4)]\\ @ The archive entry for this job was punched. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:24:20 2024.