Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128777/Gau-184924.inp" -scrdir="/scratch/webmo-1704971/128777/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 184925. 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 8-Apr-2024 ****************************************** -------------------------------------------------------------------- #N MP2/6-311+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=9,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------------------- C4H4O furan C2v (MP2) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 O 3 B4 1 A3 2 D2 0 C 5 B5 3 A4 1 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 6 B8 7 A7 1 D6 0 Variables: B1 1.07934 B2 1.36599 B3 1.07792 B4 1.36355 B5 1.36355 B6 1.42865 B7 1.07934 B8 1.07792 A1 126.05011 A2 133.687 A3 110.44034 A4 106.79024 A5 127.78535 A6 127.78535 A7 133.687 D1 0. D2 180. D3 0. D4 180. D5 0. 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 1 0 0.000000 0.000000 1.079340 3 6 0 1.104403 0.000000 -0.803872 4 1 0 2.165080 0.000000 -0.611824 5 8 0 0.737495 0.000000 -2.117126 6 6 0 -0.625762 0.000000 -2.145217 7 6 0 -1.129076 0.000000 -0.875339 8 1 0 -2.174369 0.000000 -0.606383 9 1 0 -1.076057 0.000000 -3.124580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079340 0.000000 3 C 1.365986 2.183162 0.000000 4 H 2.249866 2.747291 1.077923 0.000000 5 O 2.241901 3.280441 1.363546 2.074592 0.000000 6 C 2.234622 3.284714 2.189218 3.184351 1.363546 7 C 1.428646 2.257339 2.234622 3.304678 2.241901 8 H 2.257339 2.751280 3.284714 4.339452 3.280441 9 H 3.304678 4.339452 3.184351 4.101086 2.074592 6 7 8 9 6 C 0.000000 7 C 1.365986 0.000000 8 H 2.183162 1.079340 0.000000 9 H 1.077923 2.249866 2.747291 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 0.714323 -0.962733 2 1 0 -0.000000 1.375640 -1.815748 3 6 0 0.000000 1.094609 0.349250 4 1 0 0.000000 2.050543 0.847354 5 8 0 -0.000000 0.000000 1.162323 6 6 0 -0.000000 -1.094609 0.349250 7 6 0 -0.000000 -0.714323 -0.962733 8 1 0 -0.000000 -1.375640 -1.815748 9 1 0 -0.000000 -2.050543 0.847354 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4832284 9.2189207 4.6746034 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 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 **** 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 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 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 **** 7 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 **** 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 160.6758573533 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 2.01D-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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (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) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (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(RHF) = -228.688939231 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10599660D+03 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3573275405D-01 E2= -0.1042603339D+00 alpha-beta T2 = 0.1919004422D+00 E2= -0.5838196727D+00 beta-beta T2 = 0.3573275405D-01 E2= -0.1042603339D+00 ANorm= 0.1123995530D+01 E2 = -0.7923403404D+00 EUMP2 = -0.22948127957140D+03 ********************************************************************** 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 (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (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) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (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 -- -20.62580 -11.29108 -11.29103 -11.23412 -11.23312 Alpha occ. eigenvalues -- -1.45926 -1.08582 -1.00473 -0.80816 -0.78342 Alpha occ. eigenvalues -- -0.74067 -0.63198 -0.61162 -0.57720 -0.56915 Alpha occ. eigenvalues -- -0.54278 -0.39811 -0.31823 Alpha virt. eigenvalues -- 0.06893 0.07778 0.08247 0.09744 0.10393 Alpha virt. eigenvalues -- 0.11966 0.12973 0.15053 0.15189 0.15464 Alpha virt. eigenvalues -- 0.15534 0.16484 0.19521 0.20663 0.22339 Alpha virt. eigenvalues -- 0.22464 0.26780 0.26963 0.28664 0.31186 Alpha virt. eigenvalues -- 0.31821 0.32651 0.35408 0.36261 0.38007 Alpha virt. eigenvalues -- 0.39350 0.41923 0.42438 0.50162 0.58022 Alpha virt. eigenvalues -- 0.60158 0.60783 0.65041 0.65442 0.67357 Alpha virt. eigenvalues -- 0.71125 0.73786 0.75450 0.76167 0.77162 Alpha virt. eigenvalues -- 0.78148 0.81306 0.86165 0.89097 0.90281 Alpha virt. eigenvalues -- 0.92271 0.93729 0.95065 0.95768 0.96348 Alpha virt. eigenvalues -- 0.98980 1.02011 1.07599 1.08078 1.12524 Alpha virt. eigenvalues -- 1.18403 1.21745 1.27863 1.32978 1.35015 Alpha virt. eigenvalues -- 1.36749 1.39890 1.40538 1.42486 1.47158 Alpha virt. eigenvalues -- 1.51747 1.53270 1.55342 1.62013 1.64641 Alpha virt. eigenvalues -- 1.69599 1.69813 1.74731 1.85001 1.86727 Alpha virt. eigenvalues -- 1.91549 2.01602 2.06857 2.08364 2.23535 Alpha virt. eigenvalues -- 2.35018 2.41613 2.42995 2.52380 2.55219 Alpha virt. eigenvalues -- 2.67968 2.68006 2.73129 2.81327 2.96575 Alpha virt. eigenvalues -- 3.00250 3.04015 3.08753 3.11299 3.14035 Alpha virt. eigenvalues -- 3.17613 3.21490 3.21692 3.38065 3.39234 Alpha virt. eigenvalues -- 3.44955 3.47629 3.49636 3.56831 3.59043 Alpha virt. eigenvalues -- 3.60475 3.71431 3.72188 3.74154 3.86860 Alpha virt. eigenvalues -- 3.87474 3.91553 3.93645 3.95304 3.96369 Alpha virt. eigenvalues -- 4.00506 4.01098 4.04249 4.07689 4.07950 Alpha virt. eigenvalues -- 4.08767 4.30211 4.30456 4.43139 4.44304 Alpha virt. eigenvalues -- 4.85681 5.00417 5.34046 5.54074 6.03331 Alpha virt. eigenvalues -- 6.48528 7.47184 7.48832 7.60770 7.87990 Alpha virt. eigenvalues -- 7.97404 24.88978 25.09923 25.24781 25.26724 Alpha virt. eigenvalues -- 51.65512 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -20.62580 -11.29108 -11.29103 -11.23412 -11.23312 1 1 C 1S 0.00000 0.00497 0.00494 0.39823 0.39833 2 2S -0.00001 0.00406 0.00406 0.32976 0.32995 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00000 0.00008 0.00006 -0.00018 0.00010 5 2PZ -0.00001 0.00019 0.00018 -0.00013 -0.00012 6 3S 0.00011 0.00044 0.00013 0.00383 0.00319 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00002 -0.00015 0.00005 -0.00037 0.00009 9 3PZ 0.00006 -0.00013 -0.00014 0.00048 0.00052 10 4S -0.00028 -0.00225 -0.00046 -0.00085 -0.00190 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00020 0.00016 -0.00014 0.00032 0.00061 13 4PZ -0.00025 -0.00133 -0.00024 -0.00025 -0.00064 14 5S -0.00015 0.00048 0.00180 0.00172 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6D-2 -0.00000 0.00021 143 7D 0 -0.00000 0.00000 0.00083 144 7D+1 0.00000 -0.00000 0.00000 0.00161 145 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00180 146 7D+2 0.00022 -0.00000 -0.00000 0.00000 -0.00000 147 7D-2 -0.00000 0.00026 0.00000 -0.00000 0.00000 148 8 H 1S 0.00006 0.00000 0.00031 0.00000 0.00116 149 2S 0.00006 0.00000 0.00044 0.00000 0.00151 150 3S -0.00000 0.00000 0.00006 0.00000 0.00025 151 4PX -0.00000 -0.00001 -0.00000 -0.00031 -0.00000 152 4PY -0.00001 0.00000 -0.00001 0.00000 -0.00002 153 4PZ 0.00002 0.00000 -0.00011 -0.00000 0.00001 154 9 H 1S 0.00000 -0.00000 -0.00007 -0.00000 0.00025 155 2S 0.00000 0.00000 -0.00031 -0.00000 0.00114 156 3S 0.00000 0.00000 -0.00018 -0.00000 0.00020 157 4PX 0.00000 0.00000 -0.00000 0.00004 0.00000 158 4PY 0.00000 0.00000 -0.00001 0.00000 0.00006 159 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00007 146 147 148 149 150 146 7D+2 0.00064 147 7D-2 -0.00000 0.00153 148 8 H 1S -0.00004 0.00000 0.07505 149 2S -0.00009 0.00000 0.08466 0.19203 150 3S -0.00004 0.00000 0.00862 0.02991 0.01255 151 4PX -0.00000 -0.00001 0.00000 0.00000 0.00000 152 4PY -0.00004 -0.00000 0.00000 0.00000 0.00000 153 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00002 0.00000 -0.00000 -0.00000 -0.00010 155 2S 0.00008 0.00000 -0.00000 -0.00001 -0.00040 156 3S 0.00007 0.00000 -0.00007 -0.00037 -0.00072 157 4PX 0.00000 0.00001 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 -0.00004 151 152 153 154 155 151 4PX 0.00053 152 4PY 0.00000 0.00112 153 4PZ 0.00000 0.00000 0.00168 154 9 H 1S 0.00000 -0.00000 -0.00000 0.07520 155 2S 0.00000 -0.00000 -0.00001 0.08211 0.18038 156 3S 0.00000 -0.00000 -0.00004 0.00785 0.02526 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 0.01091 157 4PX 0.00000 0.00050 158 4PY 0.00000 0.00000 0.00210 159 4PZ 0.00000 0.00000 -0.00000 0.00066 Gross orbital populations: 1 1 1 C 1S 1.10329 2 2S 0.89088 3 2PX 0.16150 4 2PY 0.21267 5 2PZ 0.22284 6 3S 0.72220 7 3PX 0.44571 8 3PY 0.53197 9 3PZ 0.53120 10 4S 0.44059 11 4PX 0.39623 12 4PY 0.18389 13 4PZ 0.21131 14 5S -0.05489 15 5PX 0.02404 16 5PY -0.00794 17 5PZ -0.00177 18 6D 0 0.00631 19 6D+1 0.00210 20 6D-1 0.00514 21 6D+2 0.00323 22 6D-2 0.00171 23 7D 0 0.01236 24 7D+1 0.01607 25 7D-1 0.02382 26 7D+2 0.00745 27 7D-2 0.02083 28 2 H 1S 0.26624 29 2S 0.54632 30 3S 0.04917 31 4PX 0.00654 32 4PY 0.01041 33 4PZ 0.01453 34 3 C 1S 1.10350 35 2S 0.89080 36 2PX 0.16665 37 2PY 0.19072 38 2PZ 0.21542 39 3S 0.73670 40 3PX 0.44575 41 3PY 0.45707 42 3PZ 0.51549 43 4S 0.32346 44 4PX 0.36913 45 4PY 0.08135 46 4PZ 0.12159 47 5S 0.07282 48 5PX 0.03201 49 5PY 0.01400 50 5PZ 0.01650 51 6D 0 0.00591 52 6D+1 0.00388 53 6D-1 0.01141 54 6D+2 0.00436 55 6D-2 0.00204 56 7D 0 0.02595 57 7D+1 0.03424 58 7D-1 0.04271 59 7D+2 0.01246 60 7D-2 0.00907 61 4 H 1S 0.26707 62 2S 0.53216 63 3S 0.03913 64 4PX 0.00636 65 4PY 0.01819 66 4PZ 0.00645 67 5 O 1S 1.08360 68 2S 0.91219 69 2PX 0.33563 70 2PY 0.25317 71 2PZ 0.33145 72 3S 0.97934 73 3PX 0.75304 74 3PY 0.63040 75 3PZ 0.75416 76 4S 0.92704 77 4PX 0.62974 78 4PY 0.37226 79 4PZ 0.50707 80 5S -0.00796 81 5PX -0.02433 82 5PY -0.03146 83 5PZ -0.01615 84 6D 0 0.00034 85 6D+1 0.00029 86 6D-1 0.00183 87 6D+2 0.00042 88 6D-2 0.00041 89 7D 0 0.00574 90 7D+1 0.00633 91 7D-1 0.01903 92 7D+2 0.00467 93 7D-2 0.01119 94 6 C 1S 1.10350 95 2S 0.89080 96 2PX 0.16665 97 2PY 0.19072 98 2PZ 0.21542 99 3S 0.73670 100 3PX 0.44575 101 3PY 0.45707 102 3PZ 0.51549 103 4S 0.32346 104 4PX 0.36913 105 4PY 0.08135 106 4PZ 0.12159 107 5S 0.07282 108 5PX 0.03201 109 5PY 0.01400 110 5PZ 0.01650 111 6D 0 0.00591 112 6D+1 0.00388 113 6D-1 0.01141 114 6D+2 0.00436 115 6D-2 0.00204 116 7D 0 0.02595 117 7D+1 0.03424 118 7D-1 0.04271 119 7D+2 0.01246 120 7D-2 0.00907 121 7 C 1S 1.10329 122 2S 0.89088 123 2PX 0.16150 124 2PY 0.21267 125 2PZ 0.22284 126 3S 0.72220 127 3PX 0.44571 128 3PY 0.53197 129 3PZ 0.53120 130 4S 0.44059 131 4PX 0.39623 132 4PY 0.18389 133 4PZ 0.21131 134 5S -0.05489 135 5PX 0.02404 136 5PY -0.00794 137 5PZ -0.00177 138 6D 0 0.00631 139 6D+1 0.00210 140 6D-1 0.00514 141 6D+2 0.00323 142 6D-2 0.00171 143 7D 0 0.01236 144 7D+1 0.01607 145 7D-1 0.02382 146 7D+2 0.00745 147 7D-2 0.02083 148 8 H 1S 0.26624 149 2S 0.54632 150 3S 0.04917 151 4PX 0.00654 152 4PY 0.01041 153 4PZ 0.01453 154 9 H 1S 0.26707 155 2S 0.53216 156 3S 0.03913 157 4PX 0.00636 158 4PY 0.01819 159 4PZ 0.00645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757277 0.410143 0.645752 -0.019326 -0.048578 -0.040010 2 H 0.410143 0.529348 -0.028938 -0.001773 0.006528 0.000484 3 C 0.645752 -0.028938 4.899459 0.420190 0.171854 -0.174712 4 H -0.019326 -0.001773 0.420190 0.500180 -0.038753 0.010901 5 O -0.048578 0.006528 0.171854 -0.038753 8.257324 0.171854 6 C -0.040010 0.000484 -0.174712 0.010901 0.171854 4.899459 7 C 0.430333 -0.021008 -0.040010 -0.001831 -0.048578 0.645752 8 H -0.021008 -0.001531 0.000484 -0.000053 0.006528 -0.028938 9 H -0.001831 -0.000053 0.010901 -0.000184 -0.038753 0.420190 7 8 9 1 C 0.430333 -0.021008 -0.001831 2 H -0.021008 -0.001531 -0.000053 3 C -0.040010 0.000484 0.010901 4 H -0.001831 -0.000053 -0.000184 5 O -0.048578 0.006528 -0.038753 6 C 0.645752 -0.028938 0.420190 7 C 4.757277 0.410143 -0.019326 8 H 0.410143 0.529348 -0.001773 9 H -0.019326 -0.001773 0.500180 Mulliken charges: 1 1 C -0.112753 2 H 0.106800 3 C 0.095019 4 H 0.130649 5 O -0.439428 6 C 0.095019 7 C -0.112753 8 H 0.106800 9 H 0.130649 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005953 3 C 0.225667 5 O -0.439428 6 C 0.225667 7 C -0.005953 Electronic spatial extent (au): = 292.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.8335 Tot= 0.8335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9839 YY= -23.9849 ZZ= -28.1700 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6043 YY= 4.3947 ZZ= 0.2096 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9962 XYY= 0.0000 XXY= -0.0000 XXZ= 3.4993 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.9890 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.3445 YYYY= -163.2340 ZZZZ= -165.7552 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -43.5546 XXZZ= -37.5457 YYZZ= -47.1668 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.606758573533D+02 E-N=-8.566636732057D+02 KE= 2.283466288488D+02 Symmetry A1 KE= 1.434251673334D+02 Symmetry A2 KE= 2.232471842945D+00 Symmetry B1 KE= 6.141489883682D+00 Symmetry B2 KE= 7.654749978882D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.625803 29.201772 2 (B2)--O -11.291076 16.025426 3 (A1)--O -11.291031 16.025940 4 (A1)--O -11.234115 16.015069 5 (B2)--O -11.233116 16.026477 6 (A1)--O -1.459263 2.484799 7 (A1)--O -1.085823 1.723079 8 (B2)--O -1.004735 1.712476 9 (B2)--O -0.808165 1.613887 10 (A1)--O -0.783418 1.537626 11 (A1)--O -0.740665 1.261154 12 (B1)--O -0.631984 1.696048 13 (B2)--O -0.611615 1.563469 14 (B2)--O -0.577201 1.332014 15 (A1)--O -0.569147 1.728449 16 (A1)--O -0.542782 1.734697 17 (B1)--O -0.398106 1.374697 18 (A2)--O -0.318229 1.116236 19 (A1)--V 0.068929 0.145893 20 (B2)--V 0.077785 0.144144 21 (A1)--V 0.082467 0.146414 22 (B2)--V 0.097436 0.156486 23 (B1)--V 0.103931 0.465194 24 (A1)--V 0.119662 0.217031 25 (B1)--V 0.129732 0.348589 26 (A1)--V 0.150527 0.204716 27 (A2)--V 0.151893 0.241327 28 (B2)--V 0.154640 0.189235 29 (A2)--V 0.155344 0.351847 30 (A1)--V 0.164844 0.203797 31 (B1)--V 0.195208 1.022601 32 (B2)--V 0.206635 0.241419 33 (B2)--V 0.223389 0.255032 34 (A1)--V 0.224636 0.268847 35 (B2)--V 0.267800 0.336788 36 (A2)--V 0.269633 1.137585 37 (A1)--V 0.286637 0.729862 38 (A1)--V 0.311863 0.867032 39 (B2)--V 0.318214 0.708722 40 (B2)--V 0.326511 0.745031 41 (B1)--V 0.354078 0.561187 42 (A1)--V 0.362606 0.879862 43 (A1)--V 0.380069 0.932491 44 (B2)--V 0.393504 1.478468 45 (A1)--V 0.419232 0.734132 46 (B2)--V 0.424385 0.596103 47 (A1)--V 0.501625 1.221274 48 (B2)--V 0.580217 1.235552 49 (A1)--V 0.601580 1.229530 50 (B2)--V 0.607828 1.830950 51 (A1)--V 0.650405 1.486767 52 (B1)--V 0.654423 1.061273 53 (B2)--V 0.673574 1.526414 54 (A2)--V 0.711246 1.301300 55 (A1)--V 0.737861 1.614204 56 (B1)--V 0.754497 1.501831 57 (B2)--V 0.761672 1.541739 58 (B1)--V 0.771623 1.436051 59 (A1)--V 0.781481 1.380969 60 (A2)--V 0.813057 1.644698 61 (A1)--V 0.861652 2.125387 62 (B2)--V 0.890966 2.184954 63 (B1)--V 0.902811 1.365913 64 (B2)--V 0.922708 1.662983 65 (A1)--V 0.937288 1.938941 66 (A1)--V 0.950653 1.606900 67 (A2)--V 0.957678 1.398682 68 (B2)--V 0.963476 1.698139 69 (B2)--V 0.989801 2.303543 70 (B2)--V 1.020111 2.007773 71 (A2)--V 1.075993 1.492999 72 (A1)--V 1.080779 2.118821 73 (B1)--V 1.125237 1.618899 74 (A1)--V 1.184029 1.893115 75 (B2)--V 1.217455 2.241042 76 (A1)--V 1.278627 2.212656 77 (B1)--V 1.329775 2.134786 78 (B2)--V 1.350153 2.128398 79 (B1)--V 1.367486 2.180113 80 (A1)--V 1.398903 2.405498 81 (A2)--V 1.405377 1.788273 82 (A1)--V 1.424858 2.370641 83 (A2)--V 1.471584 1.845359 84 (B2)--V 1.517467 2.128258 85 (A1)--V 1.532700 2.223489 86 (B2)--V 1.553416 2.599433 87 (A1)--V 1.620128 2.485762 88 (B2)--V 1.646410 2.406039 89 (A1)--V 1.695993 2.905805 90 (B2)--V 1.698130 2.903934 91 (B2)--V 1.747313 2.776194 92 (A1)--V 1.850006 3.655760 93 (B2)--V 1.867265 2.524540 94 (B1)--V 1.915493 2.404757 95 (B1)--V 2.016016 2.643224 96 (A1)--V 2.068570 2.787487 97 (A2)--V 2.083644 2.552357 98 (A2)--V 2.235354 2.964243 99 (B1)--V 2.350178 2.887029 100 (A2)--V 2.416134 2.852060 101 (A1)--V 2.429954 4.026060 102 (B2)--V 2.523802 3.178544 103 (A1)--V 2.552194 3.337385 104 (A1)--V 2.679679 4.231713 105 (B2)--V 2.680062 3.305934 106 (B2)--V 2.731287 3.872898 107 (A1)--V 2.813268 4.048046 108 (B2)--V 2.965750 4.690527 109 (B2)--V 3.002499 4.166161 110 (A1)--V 3.040151 4.277795 111 (A1)--V 3.087534 4.578131 112 (B1)--V 3.112987 6.361617 113 (B2)--V 3.140345 4.377172 114 (A2)--V 3.176131 6.342481 115 (A1)--V 3.214902 4.550389 116 (B1)--V 3.216916 6.243174 117 (A2)--V 3.380651 6.226103 118 (A1)--V 3.392340 5.317275 119 (B1)--V 3.449550 4.831692 120 (A1)--V 3.476290 4.905146 121 (B2)--V 3.496360 4.842369 122 (A2)--V 3.568314 5.121460 123 (B1)--V 3.590428 4.999502 124 (B2)--V 3.604750 5.695607 125 (A1)--V 3.714310 6.355817 126 (B1)--V 3.721880 5.070162 127 (A2)--V 3.741542 5.116266 128 (A1)--V 3.868595 6.219424 129 (B2)--V 3.874738 6.178010 130 (B2)--V 3.915528 6.069496 131 (A2)--V 3.936452 5.294904 132 (A1)--V 3.953041 6.584935 133 (B1)--V 3.963692 5.373468 134 (B2)--V 4.005062 6.835176 135 (A2)--V 4.010982 5.403517 136 (A1)--V 4.042488 6.124804 137 (B2)--V 4.076892 6.126228 138 (A1)--V 4.079497 6.113542 139 (B2)--V 4.087665 6.620162 140 (B2)--V 4.302107 5.810209 141 (A1)--V 4.304557 6.529740 142 (A1)--V 4.431386 6.367106 143 (B2)--V 4.443042 6.495086 144 (B2)--V 4.856806 6.861479 145 (A1)--V 5.004167 7.285832 146 (B2)--V 5.340461 7.943904 147 (B1)--V 5.540736 11.972549 148 (A1)--V 6.033313 12.032023 149 (B2)--V 6.485277 12.053639 150 (B1)--V 7.471838 10.390710 151 (A2)--V 7.488319 10.418531 152 (A1)--V 7.607704 10.557578 153 (A1)--V 7.879904 10.798262 154 (B2)--V 7.974035 10.986396 155 (A1)--V 24.889778 60.382445 156 (B2)--V 25.099227 60.463085 157 (A1)--V 25.247813 60.509416 158 (B2)--V 25.267244 60.490109 159 (A1)--V 51.655125 123.795427 Total kinetic energy from orbitals= 2.283466288488D+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 (MP2) 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) 1.99921 -11.08013 2 C 1 S Val( 2S) 0.96629 -0.17622 3 C 1 S Ryd( 3S) 0.00132 1.11801 4 C 1 S Ryd( 4S) 0.00009 1.48288 5 C 1 S Ryd( 5S) 0.00001 22.89339 6 C 1 px Val( 2p) 1.08487 -0.08377 7 C 1 px Ryd( 4p) 0.00405 0.65019 8 C 1 px Ryd( 3p) 0.00025 0.40003 9 C 1 px Ryd( 5p) 0.00006 3.13661 10 C 1 py Val( 2p) 1.08674 -0.04693 11 C 1 py Ryd( 4p) 0.00458 1.01638 12 C 1 py Ryd( 3p) 0.00037 0.50966 13 C 1 py Ryd( 5p) 0.00020 3.74054 14 C 1 pz Val( 2p) 1.14198 -0.06650 15 C 1 pz Ryd( 4p) 0.00565 1.20968 16 C 1 pz Ryd( 3p) 0.00043 0.52967 17 C 1 pz Ryd( 5p) 0.00016 3.75876 18 C 1 dxy Ryd( 3d) 0.00034 1.67062 19 C 1 dxy Ryd( 4d) 0.00006 3.25032 20 C 1 dxz Ryd( 3d) 0.00162 1.66408 21 C 1 dxz Ryd( 4d) 0.00006 3.24115 22 C 1 dyz Ryd( 3d) 0.00129 2.31564 23 C 1 dyz Ryd( 4d) 0.00050 3.75802 24 C 1 dx2y2 Ryd( 3d) 0.00247 2.13900 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.52953 26 C 1 dz2 Ryd( 3d) 0.00237 2.48202 27 C 1 dz2 Ryd( 4d) 0.00023 3.69019 28 H 2 S Val( 1S) 0.78804 0.11973 29 H 2 S Ryd( 2S) 0.00027 0.93024 30 H 2 S Ryd( 3S) 0.00019 2.28441 31 H 2 px Ryd( 2p) 0.00022 2.20186 32 H 2 py Ryd( 2p) 0.00024 2.88554 33 H 2 pz Ryd( 2p) 0.00034 2.99978 34 C 3 S Cor( 1S) 1.99914 -11.15659 35 C 3 S Val( 2S) 0.92754 -0.18029 36 C 3 S Ryd( 3S) 0.00130 1.16509 37 C 3 S Ryd( 4S) 0.00015 1.61326 38 C 3 S Ryd( 5S) 0.00001 22.65385 39 C 3 px Val( 2p) 1.01601 -0.08710 40 C 3 px Ryd( 4p) 0.00535 0.71981 41 C 3 px Ryd( 3p) 0.00046 0.47690 42 C 3 px Ryd( 5p) 0.00013 2.89313 43 C 3 py Val( 2p) 0.90431 0.01429 44 C 3 py Ryd( 4p) 0.00480 1.36672 45 C 3 py Ryd( 3p) 0.00039 0.75547 46 C 3 py Ryd( 5p) 0.00015 3.13599 47 C 3 pz Val( 2p) 0.93662 -0.01576 48 C 3 pz Ryd( 4p) 0.00824 1.11462 49 C 3 pz Ryd( 3p) 0.00094 0.65021 50 C 3 pz Ryd( 5p) 0.00033 3.09760 51 C 3 dxy Ryd( 3d) 0.00040 1.90176 52 C 3 dxy Ryd( 4d) 0.00012 2.91050 53 C 3 dxz Ryd( 3d) 0.00135 2.00453 54 C 3 dxz Ryd( 4d) 0.00004 2.92563 55 C 3 dyz Ryd( 3d) 0.00290 2.77362 56 C 3 dyz Ryd( 4d) 0.00027 3.51905 57 C 3 dx2y2 Ryd( 3d) 0.00176 2.30194 58 C 3 dx2y2 Ryd( 4d) 0.00012 3.29204 59 C 3 dz2 Ryd( 3d) 0.00183 2.73744 60 C 3 dz2 Ryd( 4d) 0.00024 3.37886 61 H 4 S Val( 1S) 0.81179 0.08424 62 H 4 S Ryd( 2S) 0.00023 0.95828 63 H 4 S Ryd( 3S) 0.00018 2.20884 64 H 4 px Ryd( 2p) 0.00017 2.16296 65 H 4 py Ryd( 2p) 0.00039 3.09787 66 H 4 pz Ryd( 2p) 0.00017 2.75997 67 O 5 S Cor( 1S) 1.99975 -20.39992 68 O 5 S Val( 2S) 1.59791 -1.12952 69 O 5 S Ryd( 3S) 0.00258 0.87987 70 O 5 S Ryd( 4S) 0.00009 1.45987 71 O 5 S Ryd( 5S) 0.00000 51.29892 72 O 5 px Val( 2p) 1.76192 -0.47346 73 O 5 px Ryd( 3p) 0.00315 0.71631 74 O 5 px Ryd( 4p) 0.00017 1.04846 75 O 5 px Ryd( 5p) 0.00001 5.46612 76 O 5 py Val( 2p) 1.40342 -0.38648 77 O 5 py Ryd( 3p) 0.00148 1.30364 78 O 5 py Ryd( 4p) 0.00027 1.33160 79 O 5 py Ryd( 5p) 0.00004 5.55790 80 O 5 pz Val( 2p) 1.76219 -0.51033 81 O 5 pz Ryd( 3p) 0.00406 0.81867 82 O 5 pz Ryd( 4p) 0.00029 1.12133 83 O 5 pz Ryd( 5p) 0.00008 5.69756 84 O 5 dxy Ryd( 3d) 0.00019 2.03300 85 O 5 dxy Ryd( 4d) 0.00009 7.45470 86 O 5 dxz Ryd( 3d) 0.00340 1.98855 87 O 5 dxz Ryd( 4d) 0.00000 7.42744 88 O 5 dyz Ryd( 3d) 0.00782 2.65951 89 O 5 dyz Ryd( 4d) 0.00006 7.77259 90 O 5 dx2y2 Ryd( 3d) 0.00197 2.19295 91 O 5 dx2y2 Ryd( 4d) 0.00004 7.54636 92 O 5 dz2 Ryd( 3d) 0.00408 2.14009 93 O 5 dz2 Ryd( 4d) 0.00012 7.58546 94 C 6 S Cor( 1S) 1.99914 -11.15659 95 C 6 S Val( 2S) 0.92754 -0.18029 96 C 6 S Ryd( 3S) 0.00130 1.16509 97 C 6 S Ryd( 4S) 0.00015 1.61326 98 C 6 S Ryd( 5S) 0.00001 22.65385 99 C 6 px Val( 2p) 1.01601 -0.08710 100 C 6 px Ryd( 4p) 0.00535 0.71981 101 C 6 px Ryd( 3p) 0.00046 0.47690 102 C 6 px Ryd( 5p) 0.00013 2.89313 103 C 6 py Val( 2p) 0.90431 0.01429 104 C 6 py Ryd( 4p) 0.00480 1.36672 105 C 6 py Ryd( 3p) 0.00039 0.75547 106 C 6 py Ryd( 5p) 0.00015 3.13599 107 C 6 pz Val( 2p) 0.93662 -0.01576 108 C 6 pz Ryd( 4p) 0.00824 1.11462 109 C 6 pz Ryd( 3p) 0.00094 0.65021 110 C 6 pz Ryd( 5p) 0.00033 3.09760 111 C 6 dxy Ryd( 3d) 0.00040 1.90176 112 C 6 dxy Ryd( 4d) 0.00012 2.91050 113 C 6 dxz Ryd( 3d) 0.00135 2.00453 114 C 6 dxz Ryd( 4d) 0.00004 2.92563 115 C 6 dyz Ryd( 3d) 0.00290 2.77362 116 C 6 dyz Ryd( 4d) 0.00027 3.51905 117 C 6 dx2y2 Ryd( 3d) 0.00176 2.30194 118 C 6 dx2y2 Ryd( 4d) 0.00012 3.29204 119 C 6 dz2 Ryd( 3d) 0.00183 2.73744 120 C 6 dz2 Ryd( 4d) 0.00024 3.37886 121 C 7 S Cor( 1S) 1.99921 -11.08013 122 C 7 S Val( 2S) 0.96629 -0.17622 123 C 7 S Ryd( 3S) 0.00132 1.11801 124 C 7 S Ryd( 4S) 0.00009 1.48288 125 C 7 S Ryd( 5S) 0.00001 22.89339 126 C 7 px Val( 2p) 1.08487 -0.08377 127 C 7 px Ryd( 4p) 0.00405 0.65019 128 C 7 px Ryd( 3p) 0.00025 0.40003 129 C 7 px Ryd( 5p) 0.00006 3.13661 130 C 7 py Val( 2p) 1.08674 -0.04693 131 C 7 py Ryd( 4p) 0.00458 1.01638 132 C 7 py Ryd( 3p) 0.00037 0.50966 133 C 7 py Ryd( 5p) 0.00020 3.74054 134 C 7 pz Val( 2p) 1.14198 -0.06650 135 C 7 pz Ryd( 4p) 0.00565 1.20968 136 C 7 pz Ryd( 3p) 0.00043 0.52967 137 C 7 pz Ryd( 5p) 0.00016 3.75876 138 C 7 dxy Ryd( 3d) 0.00034 1.67062 139 C 7 dxy Ryd( 4d) 0.00006 3.25032 140 C 7 dxz Ryd( 3d) 0.00162 1.66408 141 C 7 dxz Ryd( 4d) 0.00006 3.24115 142 C 7 dyz Ryd( 3d) 0.00129 2.31564 143 C 7 dyz Ryd( 4d) 0.00050 3.75802 144 C 7 dx2y2 Ryd( 3d) 0.00247 2.13900 145 C 7 dx2y2 Ryd( 4d) 0.00010 3.52953 146 C 7 dz2 Ryd( 3d) 0.00237 2.48202 147 C 7 dz2 Ryd( 4d) 0.00023 3.69019 148 H 8 S Val( 1S) 0.78804 0.11973 149 H 8 S Ryd( 2S) 0.00027 0.93024 150 H 8 S Ryd( 3S) 0.00019 2.28441 151 H 8 px Ryd( 2p) 0.00022 2.20186 152 H 8 py Ryd( 2p) 0.00024 2.88554 153 H 8 pz Ryd( 2p) 0.00034 2.99978 154 H 9 S Val( 1S) 0.81179 0.08424 155 H 9 S Ryd( 2S) 0.00023 0.95828 156 H 9 S Ryd( 3S) 0.00018 2.20884 157 H 9 px Ryd( 2p) 0.00017 2.16296 158 H 9 py Ryd( 2p) 0.00039 3.09787 159 H 9 pz Ryd( 2p) 0.00017 2.75997 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 3 Population inversion found on atom C 6 Population inversion found on atom C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.30530 1.99921 4.27988 0.02621 6.30530 H 2 0.21070 0.00000 0.78804 0.00126 0.78930 C 3 0.18513 1.99914 3.78448 0.03125 5.81487 H 4 0.18706 0.00000 0.81179 0.00114 0.81294 O 5 -0.55518 1.99975 6.52543 0.02999 8.55518 C 6 0.18513 1.99914 3.78448 0.03125 5.81487 C 7 -0.30530 1.99921 4.27988 0.02621 6.30530 H 8 0.21070 0.00000 0.78804 0.00126 0.78930 H 9 0.18706 0.00000 0.81179 0.00114 0.81294 ======================================================================= * Total * 0.00000 9.99646 25.85382 0.14972 36.00000 Natural Population -------------------------------------------------------- Core 9.99646 ( 99.9646% of 10) Valence 25.85382 ( 99.4378% of 26) Natural Minimal Basis 35.85028 ( 99.5841% of 36) Natural Rydberg Basis 0.14972 ( 0.4159% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.31)3d( 0.01)4p( 0.01) H 2 1S( 0.79) C 3 [core]2S( 0.93)2p( 2.86)3d( 0.01)4p( 0.02) H 4 1S( 0.81) O 5 [core]2S( 1.60)2p( 4.93)3p( 0.01)3d( 0.02) C 6 [core]2S( 0.93)2p( 2.86)3d( 0.01)4p( 0.02) C 7 [core]2S( 0.97)2p( 3.31)3d( 0.01)4p( 0.01) H 8 1S( 0.79) H 9 1S( 0.81) 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 33.96817 2.03183 5 10 0 3 2 2 0.71 2(2) 1.90 33.96817 2.03183 5 10 0 3 2 2 0.71 3(1) 1.80 34.77549 1.22451 5 11 0 2 1 2 0.71 4(2) 1.80 35.41318 0.58682 5 11 0 2 1 2 0.21 5(3) 1.80 35.41318 0.58682 5 11 0 2 1 2 0.21 6(1) 1.70 35.41318 0.58682 5 11 0 2 0 2 0.21 7(2) 1.70 35.41318 0.58682 5 11 0 2 0 2 0.21 8(1) 1.60 35.41318 0.58682 5 11 0 2 0 2 0.21 9(2) 1.60 35.41318 0.58682 5 11 0 2 0 2 0.21 10(1) 1.50 34.20015 1.79985 5 10 0 3 1 2 0.71 11(2) 1.50 35.41318 0.58682 5 11 0 2 0 2 0.21 12(3) 1.50 34.20015 1.79985 5 10 0 3 1 2 0.71 13(4) 1.50 35.41318 0.58682 5 11 0 2 0 2 0.21 14(1) 1.80 35.41318 0.58682 5 11 0 2 1 2 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99648 ( 99.965% of 10) Valence Lewis 25.41670 ( 97.757% of 26) ================== ============================ Total Lewis 35.41318 ( 98.370% of 36) ----------------------------------------------------- Valence non-Lewis 0.53030 ( 1.473% of 36) Rydberg non-Lewis 0.05652 ( 0.157% of 36) ================== ============================ Total non-Lewis 0.58682 ( 1.630% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98536) BD ( 1) C 1 - H 2 ( 60.58%) 0.7783* C 1 s( 32.49%)p 2.07( 67.41%)d 0.00( 0.10%) 0.0003 -0.5697 -0.0177 -0.0014 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4973 -0.0029 -0.0001 0.0035 0.6532 -0.0004 0.0021 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0259 0.0070 0.0079 0.0016 -0.0131 -0.0021 ( 39.42%) 0.6279* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0009 0.0000 0.0154 -0.0184 2. (1.98725) BD ( 1) C 1 - C 3 ( 50.43%) 0.7102* C 1 s( 34.00%)p 1.93( 65.76%)d 0.01( 0.24%) -0.0000 0.5830 -0.0121 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.3125 -0.0497 0.0043 0.0008 0.7463 -0.0201 -0.0121 0.0026 0.0000 0.0000 0.0000 0.0000 0.0140 0.0066 -0.0121 0.0067 0.0443 0.0022 ( 49.57%) 0.7040* C 3 s( 41.45%)p 1.41( 58.33%)d 0.01( 0.21%) 0.0001 0.6437 -0.0097 -0.0070 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.1437 -0.0349 0.0127 -0.0006 -0.7483 0.0347 0.0144 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0238 0.0003 -0.0054 0.0048 0.0387 0.0002 3. (1.89681) BD ( 2) C 1 - C 3 ( 52.05%) 0.7215* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0553 0.0154 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0008 0.0398 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.95%) 0.6925* C 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0521 0.0166 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0062 -0.0321 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.97607) BD ( 1) C 1 - C 7 ( 50.00%) 0.7071* C 1 s( 33.25%)p 2.00( 66.51%)d 0.01( 0.24%) -0.0000 0.5765 -0.0102 -0.0012 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.8063 0.0214 0.0135 -0.0007 -0.1106 0.0448 -0.0083 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0034 -0.0471 0.0026 -0.0090 -0.0099 ( 50.00%) 0.7071* C 7 s( 33.25%)p 2.00( 66.51%)d 0.01( 0.24%) -0.0000 0.5765 -0.0102 -0.0012 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8063 -0.0214 -0.0135 0.0007 -0.1106 0.0448 -0.0083 0.0003 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0034 -0.0471 0.0026 -0.0090 -0.0099 5. (1.98783) BD ( 1) C 3 - H 4 ( 59.51%) 0.7714* C 3 s( 34.54%)p 1.89( 65.30%)d 0.00( 0.16%) -0.0003 0.5875 0.0154 0.0021 0.0006 0.0000 0.0000 0.0000 0.0000 0.7198 0.0038 -0.0062 -0.0071 0.3671 -0.0053 -0.0034 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0340 -0.0033 -0.0179 -0.0009 -0.0109 0.0011 ( 40.49%) 0.6363* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0004 0.0000 -0.0211 -0.0106 6. (1.99186) BD ( 1) C 3 - O 5 ( 29.80%) 0.5459* C 3 s( 23.85%)p 3.18( 75.84%)d 0.01( 0.30%) -0.0002 0.4880 -0.0182 0.0089 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.6747 0.0287 0.0121 0.0021 0.5433 -0.0830 0.0117 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0402 -0.0116 -0.0345 -0.0039 -0.0070 0.0061 ( 70.20%) 0.8378* O 5 s( 32.33%)p 2.08( 67.28%)d 0.01( 0.39%) -0.0001 0.5683 -0.0178 0.0017 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0210 -0.0066 -0.0008 -0.4187 -0.0147 0.0079 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0020 -0.0259 0.0003 0.0214 -0.0017 7. (1.99186) BD ( 1) O 5 - C 6 ( 70.20%) 0.8378* O 5 s( 32.33%)p 2.08( 67.28%)d 0.01( 0.39%) -0.0001 0.5683 -0.0178 0.0017 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.7048 0.0210 0.0066 0.0008 -0.4187 -0.0147 0.0079 0.0013 0.0000 0.0000 0.0000 0.0000 0.0525 0.0020 -0.0259 0.0003 0.0214 -0.0017 ( 29.80%) 0.5459* C 6 s( 23.85%)p 3.18( 75.84%)d 0.01( 0.30%) -0.0002 0.4880 -0.0182 0.0089 -0.0003 0.0000 0.0000 0.0000 0.0000 0.6747 -0.0287 -0.0121 -0.0021 0.5433 -0.0830 0.0117 0.0033 0.0000 0.0000 0.0000 0.0000 0.0402 0.0116 -0.0345 -0.0039 -0.0070 0.0061 8. (1.98725) BD ( 1) C 6 - C 7 ( 49.57%) 0.7040* C 6 s( 41.45%)p 1.41( 58.33%)d 0.01( 0.21%) -0.0001 -0.6437 0.0097 0.0070 0.0006 0.0000 0.0000 0.0000 0.0000 -0.1437 -0.0349 0.0127 -0.0006 0.7483 -0.0347 -0.0144 0.0037 0.0000 0.0000 0.0000 0.0000 0.0238 0.0003 0.0054 -0.0048 -0.0387 -0.0002 ( 50.43%) 0.7102* C 7 s( 34.00%)p 1.93( 65.76%)d 0.01( 0.24%) 0.0000 -0.5830 0.0121 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.3125 -0.0497 0.0043 0.0008 -0.7463 0.0201 0.0121 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0140 0.0066 0.0121 -0.0067 -0.0443 -0.0022 9. (1.89681) BD ( 2) C 6 - C 7 ( 47.95%) 0.6925* C 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0521 0.0166 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0062 -0.0321 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.05%) 0.7215* C 7 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0553 0.0154 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0008 0.0398 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.98783) BD ( 1) C 6 - H 9 ( 59.51%) 0.7714* C 6 s( 34.54%)p 1.89( 65.30%)d 0.00( 0.16%) -0.0003 0.5875 0.0154 0.0021 0.0006 0.0000 0.0000 0.0000 0.0000 -0.7198 -0.0038 0.0062 0.0071 0.3671 -0.0053 -0.0034 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0340 0.0033 -0.0179 -0.0009 -0.0109 0.0011 ( 40.49%) 0.6363* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0004 0.0000 0.0211 -0.0106 11. (1.98536) BD ( 1) C 7 - H 8 ( 60.58%) 0.7783* C 7 s( 32.49%)p 2.07( 67.41%)d 0.00( 0.10%) 0.0003 -0.5697 -0.0177 -0.0014 -0.0002 0.0000 0.0000 0.0000 0.0000 0.4973 0.0029 0.0001 -0.0035 0.6532 -0.0004 0.0021 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0070 0.0079 0.0016 -0.0131 -0.0021 ( 39.42%) 0.6279* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0009 0.0000 -0.0154 -0.0184 12. (1.99922) 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 0.0001 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 13. (1.99915) CR ( 1) C 3 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 0.0001 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 14. (1.99975) 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 15. (1.99915) CR ( 1) C 6 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 -0.0001 -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. (1.99922) CR ( 1) C 7 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 -0.0001 -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 17. (1.97695) LP ( 1) O 5 s( 35.35%)p 1.82( 64.51%)d 0.00( 0.14%) -0.0002 0.5941 0.0241 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8031 0.0074 0.0034 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0016 0.0014 -0.0367 0.0025 18. (1.76546) LP ( 2) O 5 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0079 0.0093 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0430 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00447) RY*( 1) C 1 s( 8.84%)p 9.55( 84.39%)d 0.77( 6.77%) -0.0000 -0.0171 0.2916 -0.0549 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0216 -0.3169 0.0009 -0.0227 0.0077 0.8373 -0.1967 -0.0517 0.0000 0.0000 0.0000 0.0000 -0.0555 0.2427 0.0572 -0.0351 0.0014 -0.0354 20. (0.00173) RY*( 2) C 1 s( 0.00%)p 1.00( 77.03%)d 0.30( 22.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0503 0.8541 0.1295 0.1466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4335 0.1350 0.0056 0.1533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.00144) RY*( 3) C 1 s( 0.32%)p99.99( 94.10%)d17.19( 5.58%) 0.0000 0.0146 0.0387 -0.0164 0.0355 0.0000 0.0000 0.0000 0.0000 0.0411 0.8628 -0.1484 -0.1842 0.0468 0.3501 -0.0151 -0.1180 0.0000 0.0000 0.0000 0.0000 0.0561 -0.1632 0.0199 -0.0048 -0.1062 0.1194 22. (0.00055) RY*( 4) C 1 s( 27.16%)p 1.32( 35.82%)d 1.36( 37.02%) 0.0000 0.0104 0.5203 0.0089 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0923 0.3225 -0.2551 -0.0031 -0.0871 0.2208 -0.3520 0.0000 0.0000 0.0000 0.0000 0.3629 -0.3711 0.1916 -0.1618 0.1219 -0.1517 23. (0.00046) RY*( 5) C 1 s( 23.94%)p 1.51( 36.12%)d 1.67( 39.95%) 0.0000 0.0157 0.4856 -0.0044 0.0572 -0.0000 -0.0000 -0.0000 -0.0000 -0.0116 -0.0715 -0.3254 0.4224 0.0037 -0.1142 -0.1567 0.1844 -0.0000 -0.0000 -0.0000 -0.0000 0.2615 -0.1870 -0.0054 0.0928 -0.3091 0.4381 24. (0.00026) RY*( 6) C 1 s( 19.44%)p 0.89( 17.31%)d 3.25( 63.26%) 0.0000 0.0182 0.2451 0.3660 -0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.0297 0.0875 -0.2136 0.0856 0.0157 -0.1986 -0.1692 -0.2079 -0.0000 -0.0000 -0.0000 -0.0000 -0.5252 0.1373 0.4869 -0.3037 0.0920 -0.0134 25. (0.00013) RY*( 7) C 1 s( 0.00%)p 1.00( 11.79%)d 7.49( 88.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.2906 0.0672 -0.1696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3485 0.4957 0.6629 0.2750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00009) RY*( 8) C 1 s( 32.45%)p 0.99( 32.18%)d 1.09( 35.37%) 27. (0.00003) RY*( 9) C 1 s( 46.04%)p 0.32( 14.51%)d 0.86( 39.45%) 28. (0.00003) RY*(10) C 1 s( 9.13%)p 4.38( 40.00%)d 5.57( 50.87%) 29. (0.00003) RY*(11) C 1 s( 4.46%)p 7.89( 35.17%)d13.55( 60.38%) 30. (0.00000) RY*(12) C 1 s( 8.24%)p 6.87( 56.59%)d 4.27( 35.16%) 31. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 6.32%)d14.82( 93.68%) 32. (0.00000) RY*(14) C 1 s( 90.65%)p 0.04( 3.49%)d 0.06( 5.86%) 33. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 7.16%)d12.96( 92.84%) 34. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 35. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 36. (0.00000) RY*(18) C 1 s( 17.71%)p 1.08( 19.15%)d 3.57( 63.14%) 37. (0.00000) RY*(19) C 1 s( 3.74%)p13.92( 52.07%)d11.81( 44.19%) 38. (0.00000) RY*(20) C 1 s( 3.76%)p 1.78( 6.70%)d23.78( 89.53%) 39. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 40. (0.00000) RY*(22) C 1 s( 4.38%)p16.59( 72.73%)d 5.22( 22.89%) 41. (0.00027) RY*( 1) H 2 s( 97.35%)p 0.03( 2.65%) 0.0034 0.9852 0.0547 0.0000 0.1253 -0.1038 42. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 43. (0.00020) RY*( 3) H 2 s( 97.76%)p 0.02( 2.24%) 0.0027 -0.0789 0.9856 0.0000 0.0928 -0.1176 44. (0.00004) RY*( 4) H 2 s( 2.52%)p38.73( 97.48%) 45. (0.00005) RY*( 5) H 2 s( 2.43%)p40.14( 97.57%) 46. (0.00442) RY*( 1) C 3 s( 2.82%)p30.05( 84.66%)d 4.44( 12.52%) 0.0000 0.0176 0.1624 -0.0269 -0.0277 -0.0000 -0.0000 -0.0000 -0.0000 -0.0451 -0.6436 0.0050 0.0889 0.0838 0.6281 -0.0085 -0.1444 -0.0000 -0.0000 -0.0000 -0.0000 0.0195 -0.0755 0.3118 -0.0864 0.0852 0.0848 47. (0.00343) RY*( 2) C 3 s( 7.99%)p10.61( 84.77%)d 0.91( 7.24%) -0.0000 -0.0141 0.2799 0.0352 0.0115 -0.0000 -0.0000 -0.0000 -0.0000 0.0310 -0.5784 0.1312 -0.0833 -0.0308 -0.6758 0.1304 0.1157 -0.0000 -0.0000 -0.0000 -0.0000 -0.1885 -0.0631 0.0867 0.0115 -0.0394 0.1538 48. (0.00232) RY*( 3) C 3 s( 0.00%)p 1.00( 85.32%)d 0.17( 14.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0391 0.9048 -0.0138 0.1811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2776 -0.0909 0.2220 -0.1105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (0.00111) RY*( 4) C 3 s( 0.00%)p 1.00( 9.70%)d 9.31( 90.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 -0.1030 0.2924 -0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3497 -0.1672 0.8640 0.0791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.00097) RY*( 5) C 3 s( 1.54%)p46.81( 72.05%)d17.16( 26.41%) -0.0000 0.0017 0.1212 -0.0174 0.0199 -0.0000 -0.0000 -0.0000 -0.0000 -0.0090 -0.1601 0.1481 -0.0405 -0.0106 0.0898 -0.7723 0.2580 -0.0000 -0.0000 -0.0000 -0.0000 -0.0646 -0.1817 -0.4098 0.0328 -0.2211 -0.0951 51. (0.00060) RY*( 6) C 3 s( 51.64%)p 0.19( 9.57%)d 0.75( 38.78%) -0.0000 0.0145 0.7171 -0.0389 -0.0222 0.0000 0.0000 0.0000 0.0000 -0.0159 0.2061 -0.1021 0.1309 -0.0003 -0.0168 -0.0891 0.1313 0.0000 0.0000 0.0000 0.0000 -0.0475 0.3003 0.1522 -0.2483 0.2296 -0.3972 52. (0.00024) RY*( 7) C 3 s( 16.54%)p 1.89( 31.28%)d 3.15( 52.17%) -0.0000 -0.0025 -0.0239 0.3912 -0.1087 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0997 0.0298 0.1534 0.0059 -0.0311 0.0200 0.5263 0.0000 0.0000 0.0000 0.0000 0.4070 -0.4926 0.2700 -0.1321 0.1465 0.0399 53. (0.00010) RY*( 8) C 3 s( 5.81%)p 4.76( 27.67%)d11.45( 66.52%) 54. (0.00003) RY*( 9) C 3 s( 21.23%)p 0.96( 20.31%)d 2.75( 58.46%) 55. (0.00000) RY*(10) C 3 s( 60.72%)p 0.57( 34.34%)d 0.08( 4.94%) 56. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 90.82%)d 0.10( 9.18%) 57. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 58. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 12.23%)d 7.18( 87.77%) 59. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 60. (0.00000) RY*(15) C 3 s( 92.37%)p 0.01( 1.37%)d 0.07( 6.26%) 61. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.27%)d77.44( 98.73%) 62. (0.00001) RY*(17) C 3 s( 7.65%)p 6.03( 46.16%)d 6.04( 46.19%) 63. (0.00001) RY*(18) C 3 s( 11.17%)p 1.71( 19.14%)d 6.24( 69.70%) 64. (0.00000) RY*(19) C 3 s( 1.61%)p49.80( 80.34%)d11.19( 18.05%) 65. (0.00000) RY*(20) C 3 s( 5.07%)p 0.87( 4.42%)d17.87( 90.52%) 66. (0.00000) RY*(21) C 3 s( 5.06%)p15.56( 78.80%)d 3.19( 16.14%) 67. (0.00000) RY*(22) C 3 s( 8.94%)p 0.63( 5.64%)d 9.56( 85.43%) 68. (0.00025) RY*( 1) H 4 s( 89.62%)p 0.12( 10.38%) -0.0052 0.9296 -0.1789 0.0000 -0.0928 -0.3085 69. (0.00019) RY*( 2) H 4 s( 95.24%)p 0.05( 4.76%) 0.0026 0.2562 0.9417 0.0000 0.0350 0.2154 70. (0.00017) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 71. (0.00005) RY*( 4) H 4 s( 12.62%)p 6.92( 87.38%) 72. (0.00002) RY*( 5) H 4 s( 2.58%)p37.81( 97.42%) 73. (0.00380) RY*( 1) O 5 s( 6.30%)p14.38( 90.61%)d 0.49( 3.09%) -0.0000 -0.0112 0.2336 0.0910 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0126 -0.9461 0.0937 0.0466 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0179 -0.0903 0.0546 -0.1393 74. (0.00318) RY*( 2) O 5 s( 0.00%)p 1.00( 95.98%)d 0.04( 4.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9774 0.0651 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1983 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00056) RY*( 3) O 5 s( 62.58%)p 0.09( 5.85%)d 0.50( 31.57%) 0.0000 -0.0007 0.7484 0.2562 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0450 0.1570 -0.0423 0.1732 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.2730 0.0587 -0.4717 0.1234 76. (0.00045) RY*( 4) O 5 s( 0.00%)p 1.00( 83.81%)d 0.19( 16.19%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.7144 -0.5298 0.2139 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2835 -0.2856 0.0000 -0.0000 0.0000 -0.0000 77. (0.00028) 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 0.8150 0.5795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (0.00022) RY*( 6) O 5 s( 5.85%)p 5.70( 33.33%)d10.40( 60.82%) -0.0000 -0.0158 0.2213 0.0910 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0297 0.1973 0.5388 0.0560 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.4132 -0.0932 0.5885 -0.2873 79. (0.00007) RY*( 7) O 5 s( 0.00%)p 1.00( 39.10%)d 1.56( 60.90%) 80. (0.00005) RY*( 8) O 5 s( 21.97%)p 0.80( 17.68%)d 2.75( 60.35%) 81. (0.00001) RY*( 9) O 5 s( 0.40%)p99.99( 52.70%)d99.99( 46.89%) 82. (0.00002) RY*(10) O 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 83. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 84. (0.00000) RY*(12) O 5 s( 4.52%)p21.10( 95.44%)d 0.01( 0.03%) 85. (0.00000) RY*(13) O 5 s( 97.27%)p 0.01( 1.11%)d 0.02( 1.62%) 86. (0.00000) RY*(14) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 87. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 4.14%)d23.16( 95.86%) 88. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 89. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 63.96%)d 0.56( 36.04%) 90. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 13.98%)d 6.15( 86.02%) 91. (0.00000) RY*(19) O 5 s( 99.90%)p 0.00( 0.05%)d 0.00( 0.05%) 92. (0.00000) RY*(20) O 5 s( 0.66%)p 0.93( 0.61%)d99.99( 98.74%) 93. (0.00000) RY*(21) O 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 94. (0.00000) RY*(22) O 5 s( 0.53%)p 5.62( 2.98%)d99.99( 96.48%) 95. (0.00442) RY*( 1) C 6 s( 2.82%)p30.05( 84.66%)d 4.44( 12.52%) 0.0000 0.0176 0.1624 -0.0269 -0.0277 0.0000 0.0000 0.0000 0.0000 0.0451 0.6436 -0.0050 -0.0889 0.0838 0.6281 -0.0085 -0.1444 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0755 0.3118 -0.0864 0.0852 0.0848 96. (0.00343) RY*( 2) C 6 s( 7.99%)p10.61( 84.77%)d 0.91( 7.24%) -0.0000 -0.0141 0.2799 0.0352 0.0115 -0.0000 -0.0000 -0.0000 -0.0000 -0.0310 0.5784 -0.1312 0.0833 -0.0308 -0.6758 0.1304 0.1157 -0.0000 -0.0000 -0.0000 -0.0000 0.1885 0.0631 0.0867 0.0115 -0.0394 0.1538 97. (0.00232) RY*( 3) C 6 s( 0.00%)p 1.00( 85.32%)d 0.17( 14.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0391 0.9048 -0.0138 0.1811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2776 0.0909 0.2220 -0.1105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. (0.00111) RY*( 4) C 6 s( 0.00%)p 1.00( 9.70%)d 9.31( 90.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 -0.1030 0.2924 -0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3497 0.1672 0.8640 0.0791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. (0.00097) RY*( 5) C 6 s( 1.54%)p46.81( 72.05%)d17.16( 26.41%) -0.0000 0.0017 0.1212 -0.0174 0.0199 -0.0000 -0.0000 -0.0000 -0.0000 0.0090 0.1601 -0.1481 0.0405 -0.0106 0.0898 -0.7723 0.2580 -0.0000 -0.0000 -0.0000 -0.0000 0.0646 0.1817 -0.4098 0.0328 -0.2211 -0.0951 100. (0.00060) RY*( 6) C 6 s( 51.64%)p 0.19( 9.57%)d 0.75( 38.78%) -0.0000 0.0145 0.7171 -0.0389 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0159 -0.2061 0.1021 -0.1309 -0.0003 -0.0168 -0.0891 0.1313 0.0000 0.0000 0.0000 0.0000 0.0475 -0.3003 0.1522 -0.2483 0.2296 -0.3972 101. (0.00024) RY*( 7) C 6 s( 16.54%)p 1.89( 31.28%)d 3.15( 52.17%) -0.0000 -0.0025 -0.0239 0.3912 -0.1087 0.0000 0.0000 0.0000 0.0000 0.0092 -0.0997 -0.0298 -0.1534 0.0059 -0.0311 0.0200 0.5263 0.0000 0.0000 0.0000 0.0000 -0.4070 0.4926 0.2700 -0.1321 0.1465 0.0399 102. (0.00010) RY*( 8) C 6 s( 5.81%)p 4.76( 27.67%)d11.45( 66.52%) 103. (0.00003) RY*( 9) C 6 s( 21.23%)p 0.96( 20.31%)d 2.75( 58.46%) 104. (0.00000) RY*(10) C 6 s( 60.72%)p 0.57( 34.34%)d 0.08( 4.94%) 105. (0.00000) RY*(11) C 6 s( 0.00%)p 1.00( 90.82%)d 0.10( 9.18%) 106. (0.00000) RY*(12) C 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 107. (0.00000) RY*(13) C 6 s( 0.00%)p 1.00( 12.23%)d 7.18( 87.77%) 108. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 109. (0.00000) RY*(15) C 6 s( 92.37%)p 0.01( 1.37%)d 0.07( 6.26%) 110. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 1.27%)d77.44( 98.73%) 111. (0.00001) RY*(17) C 6 s( 7.65%)p 6.03( 46.16%)d 6.04( 46.19%) 112. (0.00001) RY*(18) C 6 s( 11.17%)p 1.71( 19.14%)d 6.24( 69.70%) 113. (0.00000) RY*(19) C 6 s( 1.61%)p49.80( 80.34%)d11.19( 18.05%) 114. (0.00000) RY*(20) C 6 s( 5.07%)p 0.87( 4.42%)d17.87( 90.52%) 115. (0.00000) RY*(21) C 6 s( 5.06%)p15.56( 78.80%)d 3.19( 16.14%) 116. (0.00000) RY*(22) C 6 s( 8.94%)p 0.63( 5.64%)d 9.56( 85.43%) 117. (0.00447) RY*( 1) C 7 s( 8.84%)p 9.55( 84.39%)d 0.77( 6.77%) -0.0000 -0.0171 0.2916 -0.0549 -0.0080 0.0000 0.0000 0.0000 0.0000 -0.0216 0.3169 -0.0009 0.0227 0.0077 0.8373 -0.1967 -0.0517 0.0000 0.0000 0.0000 0.0000 0.0555 -0.2427 0.0572 -0.0351 0.0014 -0.0354 118. (0.00173) RY*( 2) C 7 s( 0.00%)p 1.00( 77.03%)d 0.30( 22.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0503 0.8541 0.1295 0.1466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4335 -0.1350 0.0056 0.1533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. (0.00144) RY*( 3) C 7 s( 0.32%)p99.99( 94.10%)d17.19( 5.58%) -0.0000 0.0146 0.0387 -0.0164 0.0355 -0.0000 -0.0000 -0.0000 -0.0000 -0.0411 -0.8628 0.1484 0.1842 0.0468 0.3501 -0.0151 -0.1180 -0.0000 -0.0000 -0.0000 -0.0000 -0.0561 0.1632 0.0199 -0.0048 -0.1062 0.1194 120. (0.00055) RY*( 4) C 7 s( 27.16%)p 1.32( 35.82%)d 1.36( 37.02%) 0.0000 0.0104 0.5203 0.0089 -0.0260 0.0000 0.0000 0.0000 0.0000 0.0180 0.0923 -0.3225 0.2551 -0.0031 -0.0871 0.2208 -0.3520 0.0000 0.0000 0.0000 0.0000 -0.3629 0.3711 0.1916 -0.1618 0.1219 -0.1517 121. (0.00046) RY*( 5) C 7 s( 23.94%)p 1.51( 36.12%)d 1.67( 39.95%) 0.0000 0.0157 0.4856 -0.0044 0.0572 0.0000 0.0000 0.0000 0.0000 0.0116 0.0715 0.3254 -0.4224 0.0037 -0.1142 -0.1567 0.1844 0.0000 0.0000 0.0000 0.0000 -0.2615 0.1870 -0.0054 0.0928 -0.3091 0.4381 122. (0.00026) RY*( 6) C 7 s( 19.44%)p 0.89( 17.31%)d 3.25( 63.26%) -0.0000 0.0182 0.2451 0.3660 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0297 -0.0875 0.2136 -0.0856 0.0157 -0.1986 -0.1692 -0.2079 0.0000 0.0000 0.0000 0.0000 0.5252 -0.1373 0.4869 -0.3037 0.0920 -0.0134 123. (0.00013) RY*( 7) C 7 s( 0.00%)p 1.00( 11.79%)d 7.49( 88.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.2906 -0.0672 0.1696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3485 0.4957 -0.6629 -0.2750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 124. (0.00009) RY*( 8) C 7 s( 32.45%)p 0.99( 32.18%)d 1.09( 35.37%) 125. (0.00003) RY*( 9) C 7 s( 46.04%)p 0.32( 14.51%)d 0.86( 39.45%) 126. (0.00003) RY*(10) C 7 s( 9.13%)p 4.38( 40.00%)d 5.57( 50.87%) 127. (0.00003) RY*(11) C 7 s( 4.46%)p 7.89( 35.17%)d13.55( 60.38%) 128. (0.00000) RY*(12) C 7 s( 8.24%)p 6.87( 56.59%)d 4.27( 35.16%) 129. (0.00000) RY*(13) C 7 s( 0.00%)p 1.00( 6.32%)d14.82( 93.68%) 130. (0.00000) RY*(14) C 7 s( 90.65%)p 0.04( 3.49%)d 0.06( 5.86%) 131. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 7.16%)d12.96( 92.84%) 132. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 133. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 134. (0.00000) RY*(18) C 7 s( 17.71%)p 1.08( 19.15%)d 3.57( 63.14%) 135. (0.00000) RY*(19) C 7 s( 3.74%)p13.92( 52.07%)d11.81( 44.19%) 136. (0.00000) RY*(20) C 7 s( 3.76%)p 1.78( 6.70%)d23.78( 89.53%) 137. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 138. (0.00000) RY*(22) C 7 s( 4.38%)p16.59( 72.73%)d 5.22( 22.89%) 139. (0.00027) RY*( 1) H 8 s( 97.35%)p 0.03( 2.65%) 0.0034 0.9852 0.0547 0.0000 -0.1253 -0.1038 140. (0.00022) 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. (0.00020) RY*( 3) H 8 s( 97.76%)p 0.02( 2.24%) 0.0027 -0.0789 0.9856 0.0000 -0.0928 -0.1176 142. (0.00004) RY*( 4) H 8 s( 2.52%)p38.73( 97.48%) 143. (0.00005) RY*( 5) H 8 s( 2.43%)p40.14( 97.57%) 144. (0.00025) RY*( 1) H 9 s( 89.62%)p 0.12( 10.38%) -0.0052 0.9296 -0.1789 0.0000 0.0928 -0.3085 145. (0.00019) RY*( 2) H 9 s( 95.24%)p 0.05( 4.76%) 0.0026 0.2562 0.9417 0.0000 -0.0350 0.2154 146. (0.00017) 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( 12.62%)p 6.92( 87.38%) 148. (0.00002) RY*( 5) H 9 s( 2.58%)p37.81( 97.42%) 149. (0.00965) BD*( 1) C 1 - H 2 ( 39.42%) 0.6279* C 1 s( 32.49%)p 2.07( 67.41%)d 0.00( 0.10%) -0.0003 0.5697 0.0177 0.0014 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.4973 0.0029 0.0001 -0.0035 -0.6532 0.0004 -0.0021 0.0044 -0.0000 -0.0000 -0.0000 -0.0000 -0.0259 -0.0070 -0.0079 -0.0016 0.0131 0.0021 ( 60.58%) -0.7783* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0009 -0.0000 -0.0154 0.0184 150. (0.01192) BD*( 1) C 1 - C 3 ( 49.57%) 0.7040* C 1 s( 34.00%)p 1.93( 65.76%)d 0.01( 0.24%) 0.0000 -0.5830 0.0121 0.0002 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.3125 0.0497 -0.0043 -0.0008 -0.7463 0.0201 0.0121 -0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0140 -0.0066 0.0121 -0.0067 -0.0443 -0.0022 ( 50.43%) -0.7102* C 3 s( 41.45%)p 1.41( 58.33%)d 0.01( 0.21%) -0.0001 -0.6437 0.0097 0.0070 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.1437 0.0349 -0.0127 0.0006 0.7483 -0.0347 -0.0144 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0238 -0.0003 0.0054 -0.0048 -0.0387 -0.0002 151. (0.21305) BD*( 2) C 1 - C 3 ( 47.95%) 0.6925* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9975 -0.0553 -0.0154 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0005 -0.0008 -0.0398 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 52.05%) -0.7215* C 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9979 -0.0521 -0.0166 -0.0058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0081 0.0062 0.0321 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 152. (0.00945) BD*( 1) C 1 - C 7 ( 50.00%) 0.7071* C 1 s( 33.25%)p 2.00( 66.51%)d 0.01( 0.24%) 0.0000 -0.5765 0.0102 0.0012 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.8063 -0.0214 -0.0135 0.0007 0.1106 -0.0448 0.0083 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0053 -0.0034 0.0471 -0.0026 0.0090 0.0099 ( 50.00%) -0.7071* C 7 s( 33.25%)p 2.00( 66.51%)d 0.01( 0.24%) 0.0000 -0.5765 0.0102 0.0012 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.8063 0.0214 0.0135 -0.0007 0.1106 -0.0448 0.0083 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0053 0.0034 0.0471 -0.0026 0.0090 0.0099 153. (0.01248) BD*( 1) C 3 - H 4 ( 40.49%) 0.6363* C 3 s( 34.54%)p 1.89( 65.30%)d 0.00( 0.16%) 0.0003 -0.5875 -0.0154 -0.0021 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.7198 -0.0038 0.0062 0.0071 -0.3671 0.0053 0.0034 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 -0.0340 0.0033 0.0179 0.0009 0.0109 -0.0011 ( 59.51%) -0.7714* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0000 -0.0004 -0.0000 0.0211 0.0106 154. (0.01333) BD*( 1) C 3 - O 5 ( 70.20%) 0.8378* C 3 s( 23.85%)p 3.18( 75.84%)d 0.01( 0.30%) -0.0002 0.4880 -0.0182 0.0089 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.6747 0.0287 0.0121 0.0021 0.5433 -0.0830 0.0117 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0402 -0.0116 -0.0345 -0.0039 -0.0070 0.0061 ( 29.80%) -0.5459* O 5 s( 32.33%)p 2.08( 67.28%)d 0.01( 0.39%) -0.0001 0.5683 -0.0178 0.0017 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0210 -0.0066 -0.0008 -0.4187 -0.0147 0.0079 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0020 -0.0259 0.0003 0.0214 -0.0017 155. (0.01333) BD*( 1) O 5 - C 6 ( 29.80%) 0.5459* O 5 s( 32.33%)p 2.08( 67.28%)d 0.01( 0.39%) 0.0001 -0.5683 0.0178 -0.0017 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7048 -0.0210 -0.0066 -0.0008 0.4187 0.0147 -0.0079 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0525 -0.0020 0.0259 -0.0003 -0.0214 0.0017 ( 70.20%) -0.8378* C 6 s( 23.85%)p 3.18( 75.84%)d 0.01( 0.30%) 0.0002 -0.4880 0.0182 -0.0089 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.6747 0.0287 0.0121 0.0021 -0.5433 0.0830 -0.0117 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0402 -0.0116 0.0345 0.0039 0.0070 -0.0061 156. (0.01192) BD*( 1) C 6 - C 7 ( 50.43%) 0.7102* C 6 s( 41.45%)p 1.41( 58.33%)d 0.01( 0.21%) -0.0001 -0.6437 0.0097 0.0070 0.0006 0.0000 0.0000 0.0000 0.0000 -0.1437 -0.0349 0.0127 -0.0006 0.7483 -0.0347 -0.0144 0.0037 0.0000 0.0000 0.0000 0.0000 0.0238 0.0003 0.0054 -0.0048 -0.0387 -0.0002 ( 49.57%) -0.7040* C 7 s( 34.00%)p 1.93( 65.76%)d 0.01( 0.24%) 0.0000 -0.5830 0.0121 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.3125 -0.0497 0.0043 0.0008 -0.7463 0.0201 0.0121 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0140 0.0066 0.0121 -0.0067 -0.0443 -0.0022 157. (0.21305) BD*( 2) C 6 - C 7 ( 52.05%) 0.7215* C 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0521 0.0166 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0062 -0.0321 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.95%) -0.6925* C 7 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0553 0.0154 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0008 0.0398 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 158. (0.01248) BD*( 1) C 6 - H 9 ( 40.49%) 0.6363* C 6 s( 34.54%)p 1.89( 65.30%)d 0.00( 0.16%) 0.0003 -0.5875 -0.0154 -0.0021 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.7198 0.0038 -0.0062 -0.0071 -0.3671 0.0053 0.0034 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0340 -0.0033 0.0179 0.0009 0.0109 -0.0011 ( 59.51%) -0.7714* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0000 -0.0004 -0.0000 -0.0211 0.0106 159. (0.00965) BD*( 1) C 7 - H 8 ( 39.42%) 0.6279* C 7 s( 32.49%)p 2.07( 67.41%)d 0.00( 0.10%) -0.0003 0.5697 0.0177 0.0014 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.4973 -0.0029 -0.0001 0.0035 -0.6532 0.0004 -0.0021 0.0044 -0.0000 -0.0000 -0.0000 -0.0000 0.0259 0.0070 -0.0079 -0.0016 0.0131 0.0021 ( 60.58%) -0.7783* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0009 -0.0000 0.0154 0.0184 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 ======================================================================================== 2. BD ( 1) C 1 - C 3 16.2 90.0 20.5 90.0 4.3 166.7 270.0 2.8 3. BD ( 2) C 1 - C 3 16.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) C 1 - C 7 90.0 270.0 95.5 270.0 5.5 95.5 90.0 5.5 5. BD ( 1) C 3 - H 4 62.5 90.0 63.6 90.0 1.1 -- -- -- 6. BD ( 1) C 3 - O 5 53.4 270.0 -- -- -- 122.1 90.0 4.5 7. BD ( 1) O 5 - C 6 126.6 270.0 122.1 270.0 4.5 -- -- -- 8. BD ( 1) C 6 - C 7 163.8 90.0 166.7 90.0 2.8 20.5 270.0 4.3 9. BD ( 2) C 6 - C 7 163.8 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 6 - H 9 62.5 270.0 63.6 270.0 1.1 -- -- -- 17. LP ( 1) O 5 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) O 5 -- -- 90.0 0.0 -- -- -- -- 151. BD*( 2) C 1 - C 3 16.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 157. BD*( 2) C 6 - C 7 163.8 90.0 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 - H 2 / 47. RY*( 2) C 3 2.30 2.47 0.067 1. BD ( 1) C 1 - H 2 / 52. RY*( 7) C 3 0.99 4.08 0.057 1. BD ( 1) C 1 - H 2 / 53. RY*( 8) C 3 0.67 2.71 0.038 1. BD ( 1) C 1 - H 2 /117. RY*( 1) C 7 1.70 2.55 0.059 1. BD ( 1) C 1 - H 2 /119. RY*( 3) C 7 0.57 2.13 0.031 1. BD ( 1) C 1 - H 2 /150. BD*( 1) C 1 - C 3 1.77 1.58 0.047 1. BD ( 1) C 1 - H 2 /152. BD*( 1) C 1 - C 7 1.18 1.51 0.038 1. BD ( 1) C 1 - H 2 /154. BD*( 1) C 3 - O 5 3.14 1.35 0.058 1. BD ( 1) C 1 - H 2 /156. BD*( 1) C 6 - C 7 1.58 1.58 0.045 2. BD ( 1) C 1 - C 3 / 73. RY*( 1) O 5 0.87 2.21 0.039 2. BD ( 1) C 1 - C 3 /117. RY*( 1) C 7 2.12 2.78 0.069 2. BD ( 1) C 1 - C 3 /149. BD*( 1) C 1 - H 2 1.79 1.64 0.048 2. BD ( 1) C 1 - C 3 /152. BD*( 1) C 1 - C 7 2.12 1.74 0.054 2. BD ( 1) C 1 - C 3 /153. BD*( 1) C 3 - H 4 2.23 1.61 0.054 2. BD ( 1) C 1 - C 3 /159. BD*( 1) C 7 - H 8 4.64 1.64 0.078 3. BD ( 2) C 1 - C 3 / 74. RY*( 2) O 5 1.67 1.03 0.038 3. BD ( 2) C 1 - C 3 /118. RY*( 2) C 7 2.64 1.31 0.054 3. BD ( 2) C 1 - C 3 /157. BD*( 2) C 6 - C 7 27.89 0.54 0.113 4. BD ( 1) C 1 - C 7 / 46. RY*( 1) C 3 1.77 2.11 0.055 4. BD ( 1) C 1 - C 7 / 51. RY*( 6) C 3 0.68 2.74 0.039 4. BD ( 1) C 1 - C 7 / 95. RY*( 1) C 6 1.77 2.11 0.055 4. BD ( 1) C 1 - C 7 /100. RY*( 6) C 6 0.68 2.74 0.039 4. BD ( 1) C 1 - C 7 /149. BD*( 1) C 1 - H 2 1.41 1.56 0.042 4. BD ( 1) C 1 - C 7 /150. BD*( 1) C 1 - C 3 2.29 1.74 0.056 4. BD ( 1) C 1 - C 7 /153. BD*( 1) C 3 - H 4 5.64 1.54 0.083 4. BD ( 1) C 1 - C 7 /154. BD*( 1) C 3 - O 5 2.34 1.51 0.053 4. BD ( 1) C 1 - C 7 /155. BD*( 1) O 5 - C 6 2.34 1.51 0.053 4. BD ( 1) C 1 - C 7 /156. BD*( 1) C 6 - C 7 2.29 1.74 0.056 4. BD ( 1) C 1 - C 7 /158. BD*( 1) C 6 - H 9 5.64 1.54 0.083 4. BD ( 1) C 1 - C 7 /159. BD*( 1) C 7 - H 8 1.41 1.56 0.042 5. BD ( 1) C 3 - H 4 / 19. RY*( 1) C 1 1.88 2.58 0.062 5. BD ( 1) C 3 - H 4 / 22. RY*( 4) C 1 0.50 2.69 0.033 5. BD ( 1) C 3 - H 4 / 73. RY*( 1) O 5 1.30 2.00 0.046 5. BD ( 1) C 3 - H 4 /150. BD*( 1) C 1 - C 3 1.81 1.61 0.048 5. BD ( 1) C 3 - H 4 /152. BD*( 1) C 1 - C 7 1.81 1.53 0.047 5. BD ( 1) C 3 - H 4 /155. BD*( 1) O 5 - C 6 3.33 1.38 0.061 6. BD ( 1) C 3 - O 5 / 21. RY*( 3) C 1 1.58 2.55 0.057 6. BD ( 1) C 3 - O 5 / 95. RY*( 1) C 6 1.03 2.38 0.044 6. BD ( 1) C 3 - O 5 / 96. RY*( 2) C 6 1.85 2.89 0.065 6. BD ( 1) C 3 - O 5 /149. BD*( 1) C 1 - H 2 2.67 1.83 0.062 6. BD ( 1) C 3 - O 5 /158. BD*( 1) C 6 - H 9 2.40 1.81 0.059 7. BD ( 1) O 5 - C 6 / 46. RY*( 1) C 3 1.03 2.38 0.044 7. BD ( 1) O 5 - C 6 / 47. RY*( 2) C 3 1.85 2.89 0.065 7. BD ( 1) O 5 - C 6 /119. RY*( 3) C 7 1.58 2.55 0.057 7. BD ( 1) O 5 - C 6 /153. BD*( 1) C 3 - H 4 2.40 1.81 0.059 7. BD ( 1) O 5 - C 6 /159. BD*( 1) C 7 - H 8 2.67 1.83 0.062 8. BD ( 1) C 6 - C 7 / 19. RY*( 1) C 1 2.12 2.78 0.069 8. BD ( 1) C 6 - C 7 / 73. RY*( 1) O 5 0.87 2.21 0.039 8. BD ( 1) C 6 - C 7 /149. BD*( 1) C 1 - H 2 4.64 1.64 0.078 8. BD ( 1) C 6 - C 7 /152. BD*( 1) C 1 - C 7 2.12 1.74 0.054 8. BD ( 1) C 6 - C 7 /158. BD*( 1) C 6 - H 9 2.23 1.61 0.054 8. BD ( 1) C 6 - C 7 /159. BD*( 1) C 7 - H 8 1.79 1.64 0.048 9. BD ( 2) C 6 - C 7 / 20. RY*( 2) C 1 2.64 1.31 0.054 9. BD ( 2) C 6 - C 7 / 74. RY*( 2) O 5 1.67 1.03 0.038 9. BD ( 2) C 6 - C 7 /151. BD*( 2) C 1 - C 3 27.89 0.54 0.113 10. BD ( 1) C 6 - H 9 / 73. RY*( 1) O 5 1.30 2.00 0.046 10. BD ( 1) C 6 - H 9 /117. RY*( 1) C 7 1.88 2.58 0.062 10. BD ( 1) C 6 - H 9 /120. RY*( 4) C 7 0.50 2.69 0.033 10. BD ( 1) C 6 - H 9 /152. BD*( 1) C 1 - C 7 1.81 1.53 0.047 10. BD ( 1) C 6 - H 9 /154. BD*( 1) C 3 - O 5 3.33 1.38 0.061 10. BD ( 1) C 6 - H 9 /156. BD*( 1) C 6 - C 7 1.81 1.61 0.048 11. BD ( 1) C 7 - H 8 / 19. RY*( 1) C 1 1.70 2.55 0.059 11. BD ( 1) C 7 - H 8 / 21. RY*( 3) C 1 0.57 2.13 0.031 11. BD ( 1) C 7 - H 8 / 96. RY*( 2) C 6 2.30 2.47 0.067 11. BD ( 1) C 7 - H 8 /101. RY*( 7) C 6 0.99 4.08 0.057 11. BD ( 1) C 7 - H 8 /102. RY*( 8) C 6 0.67 2.71 0.038 11. BD ( 1) C 7 - H 8 /150. BD*( 1) C 1 - C 3 1.58 1.58 0.045 11. BD ( 1) C 7 - H 8 /152. BD*( 1) C 1 - C 7 1.18 1.51 0.038 11. BD ( 1) C 7 - H 8 /155. BD*( 1) O 5 - C 6 3.14 1.35 0.058 11. BD ( 1) C 7 - H 8 /156. BD*( 1) C 6 - C 7 1.77 1.58 0.047 12. CR ( 1) C 1 / 43. RY*( 3) H 2 0.64 13.35 0.082 12. CR ( 1) C 1 / 47. RY*( 2) C 3 1.59 12.82 0.127 12. CR ( 1) C 1 /119. RY*( 3) C 7 1.22 12.49 0.110 12. CR ( 1) C 1 /150. BD*( 1) C 1 - C 3 0.61 11.94 0.076 12. CR ( 1) C 1 /153. BD*( 1) C 3 - H 4 1.05 11.74 0.099 12. CR ( 1) C 1 /159. BD*( 1) C 7 - H 8 0.71 11.77 0.082 13. CR ( 1) C 3 / 19. RY*( 1) C 1 1.12 12.99 0.108 13. CR ( 1) C 3 / 21. RY*( 3) C 1 1.21 12.56 0.110 13. CR ( 1) C 3 / 69. RY*( 2) H 4 0.53 13.52 0.076 13. CR ( 1) C 3 /149. BD*( 1) C 1 - H 2 0.75 11.84 0.084 13. CR ( 1) C 3 /150. BD*( 1) C 1 - C 3 1.24 12.02 0.109 13. CR ( 1) C 3 /154. BD*( 1) C 3 - O 5 1.05 11.79 0.100 13. CR ( 1) C 3 /155. BD*( 1) O 5 - C 6 1.10 11.79 0.102 14. CR ( 1) O 5 / 46. RY*( 1) C 3 1.94 21.63 0.183 14. CR ( 1) O 5 / 95. RY*( 1) C 6 1.94 21.63 0.183 15. CR ( 1) C 6 /117. RY*( 1) C 7 1.12 12.99 0.108 15. CR ( 1) C 6 /119. RY*( 3) C 7 1.21 12.56 0.110 15. CR ( 1) C 6 /145. RY*( 2) H 9 0.53 13.52 0.076 15. CR ( 1) C 6 /154. BD*( 1) C 3 - O 5 1.10 11.79 0.102 15. CR ( 1) C 6 /155. BD*( 1) O 5 - C 6 1.05 11.79 0.100 15. CR ( 1) C 6 /156. BD*( 1) C 6 - C 7 1.24 12.02 0.109 15. CR ( 1) C 6 /159. BD*( 1) C 7 - H 8 0.75 11.84 0.084 16. CR ( 1) C 7 / 21. RY*( 3) C 1 1.22 12.49 0.110 16. CR ( 1) C 7 / 96. RY*( 2) C 6 1.59 12.82 0.127 16. CR ( 1) C 7 /141. RY*( 3) H 8 0.64 13.35 0.082 16. CR ( 1) C 7 /149. BD*( 1) C 1 - H 2 0.71 11.77 0.082 16. CR ( 1) C 7 /156. BD*( 1) C 6 - C 7 0.61 11.94 0.076 16. CR ( 1) C 7 /158. BD*( 1) C 6 - H 9 1.05 11.74 0.099 17. LP ( 1) O 5 / 46. RY*( 1) C 3 4.17 2.04 0.083 17. LP ( 1) O 5 / 95. RY*( 1) C 6 4.17 2.04 0.083 17. LP ( 1) O 5 /150. BD*( 1) C 1 - C 3 3.83 1.67 0.072 17. LP ( 1) O 5 /153. BD*( 1) C 3 - H 4 2.17 1.47 0.050 17. LP ( 1) O 5 /156. BD*( 1) C 6 - C 7 3.83 1.67 0.072 17. LP ( 1) O 5 /158. BD*( 1) C 6 - H 9 2.17 1.47 0.050 18. LP ( 2) O 5 / 48. RY*( 3) C 3 1.61 1.16 0.041 18. LP ( 2) O 5 / 49. RY*( 4) C 3 1.34 2.68 0.057 18. LP ( 2) O 5 / 97. RY*( 3) C 6 1.61 1.16 0.041 18. LP ( 2) O 5 / 98. RY*( 4) C 6 1.34 2.68 0.057 18. LP ( 2) O 5 /151. BD*( 2) C 1 - C 3 42.37 0.66 0.150 18. LP ( 2) O 5 /157. BD*( 2) C 6 - C 7 42.37 0.66 0.150 151. BD*( 2) C 1 - C 3 / 20. RY*( 2) C 1 0.69 0.77 0.063 151. BD*( 2) C 1 - C 3 / 25. RY*( 7) C 1 0.65 2.65 0.114 151. BD*( 2) C 1 - C 3 / 48. RY*( 3) C 3 3.68 0.50 0.117 157. BD*( 2) C 6 - C 7 / 97. RY*( 3) C 6 3.68 0.50 0.117 157. BD*( 2) C 6 - C 7 /118. RY*( 2) C 7 0.69 0.77 0.063 157. BD*( 2) C 6 - C 7 /123. RY*( 7) C 7 0.65 2.65 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O) 1. BD ( 1) C 1 - H 2 1.98536 -0.72266 154(v),47(v),150(g),117(v) 156(v),152(g),52(v),53(v) 119(v) 2. BD ( 1) C 1 - C 3 1.98725 -0.95542 159(v),153(g),117(v),152(g) 149(g),73(v) 3. BD ( 2) C 1 - C 3 1.89681 -0.36460 157(v),118(v),74(v) 4. BD ( 1) C 1 - C 7 1.97607 -0.87803 153(v),158(v),154(v),155(v) 150(g),156(g),46(v),95(v) 149(g),159(g),51(v),100(v) 5. BD ( 1) C 3 - H 4 1.98783 -0.74851 155(v),19(v),152(v),150(g) 73(v),22(v) 6. BD ( 1) C 3 - O 5 1.99186 -1.14669 149(v),158(v),96(v),21(v) 95(v) 7. BD ( 1) O 5 - C 6 1.99186 -1.14669 159(v),153(v),47(v),119(v) 46(v) 8. BD ( 1) C 6 - C 7 1.98725 -0.95542 149(v),158(g),19(v),152(g) 159(g),73(v) 9. BD ( 2) C 6 - C 7 1.89681 -0.36460 151(v),20(v),74(v) 10. BD ( 1) C 6 - H 9 1.98783 -0.74851 154(v),117(v),152(v),156(g) 73(v),120(v) 11. BD ( 1) C 7 - H 8 1.98536 -0.72266 155(v),96(v),156(g),19(v) 150(v),152(g),101(v),102(v) 21(v) 12. CR ( 1) C 1 1.99922 -11.08046 47(v),119(v),153(v),159(v) 43(v),150(g) 13. CR ( 1) C 3 1.99915 -11.15694 150(g),21(v),19(v),155(v) 154(g),149(v),69(v) 14. CR ( 1) O 5 1.99975 -20.40059 46(v),95(v) 15. CR ( 1) C 6 1.99915 -11.15694 156(g),119(v),117(v),154(v) 155(g),159(v),145(v) 16. CR ( 1) C 7 1.99922 -11.08046 96(v),21(v),158(v),149(v) 141(v),156(g) 17. LP ( 1) O 5 1.97695 -0.80670 46(v),95(v),150(v),156(v) 153(v),158(v) 18. LP ( 2) O 5 1.76546 -0.47686 151(v),157(v),48(v),97(v) 49(v),98(v) 19. RY*( 1) C 1 0.00447 1.82928 20. RY*( 2) C 1 0.00173 0.94742 21. RY*( 3) C 1 0.00144 1.40513 22. RY*( 4) C 1 0.00055 1.94376 23. RY*( 5) C 1 0.00046 1.99591 24. RY*( 6) C 1 0.00026 1.55610 25. RY*( 7) C 1 0.00013 2.82788 26. RY*( 8) C 1 0.00009 2.43618 27. RY*( 9) C 1 0.00003 2.09348 28. RY*( 10) C 1 0.00003 2.50145 29. RY*( 11) C 1 0.00003 3.35933 30. RY*( 12) C 1 0.00000 3.56763 31. RY*( 13) C 1 0.00000 1.32715 32. RY*( 14) C 1 0.00000 21.21737 33. RY*( 15) C 1 0.00000 2.43056 34. RY*( 16) C 1 0.00000 2.80284 35. RY*( 17) C 1 0.00000 0.50402 36. RY*( 18) C 1 0.00000 3.27863 37. RY*( 19) C 1 0.00000 2.35683 38. RY*( 20) C 1 0.00000 3.56794 39. RY*( 21) C 1 0.00000 3.17995 40. RY*( 22) C 1 0.00000 1.03200 41. RY*( 1) H 2 0.00027 1.10249 42. RY*( 2) H 2 0.00022 2.20186 43. RY*( 3) H 2 0.00020 2.26615 44. RY*( 4) H 2 0.00004 2.80637 45. RY*( 5) H 2 0.00005 2.92209 46. RY*( 1) C 3 0.00442 1.23276 47. RY*( 2) C 3 0.00343 1.74342 48. RY*( 3) C 3 0.00232 0.68462 49. RY*( 4) C 3 0.00111 2.20340 50. RY*( 5) C 3 0.00097 1.12844 51. RY*( 6) C 3 0.00060 1.86522 52. RY*( 7) C 3 0.00024 3.36139 53. RY*( 8) C 3 0.00010 1.98912 54. RY*( 9) C 3 0.00003 1.96589 55. RY*( 10) C 3 0.00000 2.55895 56. RY*( 11) C 3 0.00000 0.57977 57. RY*( 12) C 3 0.00000 2.98704 58. RY*( 13) C 3 0.00000 1.79550 59. RY*( 14) C 3 0.00000 2.79327 60. RY*( 15) C 3 0.00000 20.53709 61. RY*( 16) C 3 0.00000 2.79534 62. RY*( 17) C 3 0.00001 2.31268 63. RY*( 18) C 3 0.00001 4.31304 64. RY*( 19) C 3 0.00000 0.97804 65. RY*( 20) C 3 0.00000 3.52087 66. RY*( 21) C 3 0.00000 2.70906 67. RY*( 22) C 3 0.00000 3.28682 68. RY*( 1) H 4 0.00025 1.18880 69. RY*( 2) H 4 0.00019 2.36316 70. RY*( 3) H 4 0.00017 2.16296 71. RY*( 4) H 4 0.00005 2.46397 72. RY*( 5) H 4 0.00002 3.00671 73. RY*( 1) O 5 0.00380 1.25104 74. RY*( 2) O 5 0.00318 0.66556 75. RY*( 3) O 5 0.00056 1.42555 76. RY*( 4) O 5 0.00045 2.09352 77. RY*( 5) O 5 0.00028 3.99718 78. RY*( 6) O 5 0.00022 2.29758 79. RY*( 7) O 5 0.00007 2.55442 80. RY*( 8) O 5 0.00005 1.84932 81. RY*( 9) O 5 0.00001 1.51255 82. RY*( 10) O 5 0.00002 5.27607 83. RY*( 11) O 5 0.00000 5.46625 84. RY*( 12) O 5 0.00000 5.68190 85. RY*( 13) O 5 0.00000 1.36613 86. RY*( 14) O 5 0.00000 5.49052 87. RY*( 15) O 5 0.00000 1.99629 88. RY*( 16) O 5 0.00000 7.41560 89. RY*( 17) O 5 0.00000 1.50205 90. RY*( 18) O 5 0.00000 7.19804 91. RY*( 19) O 5 0.00000 51.26997 92. RY*( 20) O 5 0.00000 7.27783 93. RY*( 21) O 5 0.00000 1.10658 94. RY*( 22) O 5 0.00000 6.81512 95. RY*( 1) C 6 0.00442 1.23276 96. RY*( 2) C 6 0.00343 1.74342 97. RY*( 3) C 6 0.00232 0.68462 98. RY*( 4) C 6 0.00111 2.20340 99. RY*( 5) C 6 0.00097 1.12844 100. RY*( 6) C 6 0.00060 1.86522 101. RY*( 7) C 6 0.00024 3.36139 102. RY*( 8) C 6 0.00010 1.98912 103. RY*( 9) C 6 0.00003 1.96589 104. RY*( 10) C 6 0.00000 2.55895 105. RY*( 11) C 6 0.00000 0.57977 106. RY*( 12) C 6 0.00000 2.98704 107. RY*( 13) C 6 0.00000 1.79550 108. RY*( 14) C 6 0.00000 2.79327 109. RY*( 15) C 6 0.00000 20.53709 110. RY*( 16) C 6 0.00000 2.79534 111. RY*( 17) C 6 0.00001 2.31268 112. RY*( 18) C 6 0.00001 4.31304 113. RY*( 19) C 6 0.00000 0.97804 114. RY*( 20) C 6 0.00000 3.52087 115. RY*( 21) C 6 0.00000 2.70906 116. RY*( 22) C 6 0.00000 3.28682 117. RY*( 1) C 7 0.00447 1.82928 118. RY*( 2) C 7 0.00173 0.94742 119. RY*( 3) C 7 0.00144 1.40513 120. RY*( 4) C 7 0.00055 1.94376 121. RY*( 5) C 7 0.00046 1.99591 122. RY*( 6) C 7 0.00026 1.55610 123. RY*( 7) C 7 0.00013 2.82788 124. RY*( 8) C 7 0.00009 2.43618 125. RY*( 9) C 7 0.00003 2.09348 126. RY*( 10) C 7 0.00003 2.50145 127. RY*( 11) C 7 0.00003 3.35933 128. RY*( 12) C 7 0.00000 3.56763 129. RY*( 13) C 7 0.00000 1.32715 130. RY*( 14) C 7 0.00000 21.21737 131. RY*( 15) C 7 0.00000 2.43056 132. RY*( 16) C 7 0.00000 2.80284 133. RY*( 17) C 7 0.00000 0.50402 134. RY*( 18) C 7 0.00000 3.27863 135. RY*( 19) C 7 0.00000 2.35683 136. RY*( 20) C 7 0.00000 3.56794 137. RY*( 21) C 7 0.00000 3.17995 138. RY*( 22) C 7 0.00000 1.03200 139. RY*( 1) H 8 0.00027 1.10249 140. RY*( 2) H 8 0.00022 2.20186 141. RY*( 3) H 8 0.00020 2.26615 142. RY*( 4) H 8 0.00004 2.80637 143. RY*( 5) H 8 0.00005 2.92209 144. RY*( 1) H 9 0.00025 1.18880 145. RY*( 2) H 9 0.00019 2.36316 146. RY*( 3) H 9 0.00017 2.16296 147. RY*( 4) H 9 0.00005 2.46397 148. RY*( 5) H 9 0.00002 3.00671 149. BD*( 1) C 1 - H 2 0.00965 0.68503 150. BD*( 1) C 1 - C 3 0.01192 0.85877 151. BD*( 2) C 1 - C 3 0.21305 0.18022 157(v),48(g),20(g),25(g) 152. BD*( 1) C 1 - C 7 0.00945 0.78370 153. BD*( 1) C 3 - H 4 0.01248 0.65873 154. BD*( 1) C 3 - O 5 0.01333 0.62979 155. BD*( 1) O 5 - C 6 0.01333 0.62979 156. BD*( 1) C 6 - C 7 0.01192 0.85877 157. BD*( 2) C 6 - C 7 0.21305 0.18022 151(v),97(g),118(g),123(g) 158. BD*( 1) C 6 - H 9 0.01248 0.65873 159. BD*( 1) C 7 - H 8 0.00965 0.68503 ------------------------------- Total Lewis 35.41318 ( 98.3699%) Valence non-Lewis 0.53030 ( 1.4730%) Rydberg non-Lewis 0.05652 ( 0.1570%) ------------------------------- 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\RMP2-FC\6-311+G(2d,p)\C4H4O1\BESSELMAN\08-Apr- 2024\0\\#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C4H4O furan C2v (MP2)\\0,1\C\H,1,1.079339967\C,1,1.365985664,2 ,126.0501072\H,3,1.077922728,1,133.686997,2,0.,0\O,3,1.363545586,1,110 .4403361,2,180.,0\C,5,1.363545586,3,106.7902431,1,0.,0\C,1,1.428646,2, 127.7853505,3,180.,0\H,7,1.079339967,1,127.7853505,2,0.,0\H,6,1.077922 728,7,133.686997,1,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-228 .6889392\MP2=-229.4812796\RMSD=1.768e-09\PG=C02V [C2(O1),SGV(C4H4)]\\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 07:28:02 2024.