Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/592196/Gau-6882.inp" -scrdir="/scratch/webmo-13362/592196/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6883. 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 31-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------- C4H4O furan ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 4 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.36397 B2 1.36397 B3 1.3607 B4 1.3607 B5 1.08114 B6 1.08114 B7 1.07933 B8 1.07933 A1 106.77736 A2 110.52145 A3 110.52145 A4 126.51708 A5 127.39305 A6 133.85814 A7 115.62041 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 8 0 0.000000 0.000000 1.363975 3 6 0 1.305915 0.000000 1.757691 4 6 0 2.130461 0.000000 0.675273 5 6 0 1.274351 0.000000 -0.477004 6 1 0 1.572275 0.000000 -1.516285 7 1 0 3.211500 0.000000 0.690023 8 1 0 1.471839 0.000000 2.824193 9 1 0 -0.973210 0.000000 -0.466711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363975 0.000000 3 C 2.189724 1.363975 0.000000 4 C 2.234918 2.239012 1.360700 0.000000 5 C 1.360700 2.239012 2.234918 1.435502 0.000000 6 H 2.184301 3.281455 3.284793 2.261526 1.081140 7 H 3.284793 3.281455 2.184301 1.081140 2.261526 8 H 3.184709 2.073294 1.079332 2.247585 3.307099 9 H 1.079332 2.073294 3.184709 3.307099 2.247585 6 7 8 9 6 H 0.000000 7 H 2.748610 0.000000 8 H 4.341640 2.753380 0.000000 9 H 2.753380 4.341640 4.099794 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 1.094862 0.347449 2 8 0 0.000000 0.000000 1.160901 3 6 0 -0.000000 -1.094862 0.347449 4 6 0 -0.000000 -0.717751 -0.959950 5 6 0 0.000000 0.717751 -0.959950 6 1 0 -0.000000 1.374305 -1.818903 7 1 0 -0.000000 -1.374305 -1.818903 8 1 0 -0.000000 -2.049897 0.850306 9 1 0 0.000000 2.049897 0.850306 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4622104 9.2489830 4.6771909 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7117509608 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= 83 RedAO= T EigKep= 1.15D-03 NBF= 34 9 11 29 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 29 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=16959519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.020584371 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0094 ********************************************************************** 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) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21133 -10.23160 -10.23159 -10.18440 -10.18399 Alpha occ. eigenvalues -- -1.10334 -0.79272 -0.73938 -0.59319 -0.56549 Alpha occ. eigenvalues -- -0.53652 -0.44176 -0.44169 -0.40757 -0.39352 Alpha occ. eigenvalues -- -0.36674 -0.27351 -0.22442 Alpha virt. eigenvalues -- 0.01969 0.07859 0.11751 0.14148 0.15499 Alpha virt. eigenvalues -- 0.16638 0.19596 0.20579 0.31407 0.37868 Alpha virt. eigenvalues -- 0.43352 0.51526 0.53355 0.58149 0.58189 Alpha virt. eigenvalues -- 0.58519 0.59288 0.61484 0.62903 0.67561 Alpha virt. eigenvalues -- 0.67951 0.80103 0.82830 0.84206 0.90759 Alpha virt. eigenvalues -- 0.90834 0.98224 0.98778 1.01657 1.03541 Alpha virt. eigenvalues -- 1.13382 1.13895 1.34878 1.37566 1.38543 Alpha virt. eigenvalues -- 1.39390 1.53596 1.55399 1.56624 1.57367 Alpha virt. eigenvalues -- 1.68077 1.84170 1.93142 2.01374 2.05483 Alpha virt. eigenvalues -- 2.08632 2.19788 2.21996 2.26005 2.26040 Alpha virt. eigenvalues -- 2.32041 2.39891 2.57406 2.62504 2.62942 Alpha virt. eigenvalues -- 2.70320 2.78282 2.93193 2.94882 3.10091 Alpha virt. eigenvalues -- 3.93774 4.14806 4.14946 4.28764 4.46260 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.21133 -10.23160 -10.23159 -10.18440 -10.18399 1 1 C 1S 0.00000 0.70203 0.70194 -0.00547 0.00548 2 2S 0.00031 0.03496 0.03433 -0.00067 0.00065 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00032 -0.00083 -0.00085 0.00004 -0.00015 5 2PZ 0.00026 0.00048 0.00061 0.00031 -0.00018 6 3S -0.00178 -0.01110 -0.00536 0.00432 -0.00681 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00109 0.00287 -0.00166 -0.00138 0.00250 9 3PZ -0.00100 0.00327 -0.00013 -0.00164 0.00236 10 4XX 0.00000 -0.00671 -0.00696 -0.00007 0.00007 11 4YY 0.00004 -0.00638 -0.00615 -0.00004 0.00016 12 4ZZ 0.00013 -0.00643 -0.00641 -0.00015 0.00023 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00009 -0.00008 -0.00010 -0.00002 0.00009 16 2 O 1S 0.99271 0.00000 0.00001 0.00008 0.00000 17 2S 0.02573 0.00000 0.00074 0.00032 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00001 20 2PZ -0.00094 0.00000 -0.00005 -0.00010 0.00000 21 3S 0.01336 0.00000 -0.00276 -0.00229 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00113 0.00000 0.00000 0.00059 24 3PZ -0.00043 0.00000 0.00217 0.00071 0.00000 25 4XX -0.00819 0.00000 0.00076 0.00022 0.00000 26 4YY -0.00825 0.00000 -0.00041 0.00025 0.00000 27 4ZZ -0.00826 0.00000 -0.00024 0.00029 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00057 0.00000 0.00000 -0.00001 31 3 C 1S 0.00000 -0.70203 0.70194 -0.00547 -0.00548 32 2S 0.00031 -0.03496 0.03433 -0.00067 -0.00065 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00032 -0.00083 0.00085 -0.00004 -0.00015 35 2PZ 0.00026 -0.00048 0.00061 0.00031 0.00018 36 3S -0.00178 0.01110 -0.00536 0.00432 0.00681 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00109 0.00287 0.00166 0.00138 0.00250 39 3PZ -0.00100 -0.00327 -0.00013 -0.00164 -0.00236 40 4XX 0.00000 0.00671 -0.00696 -0.00007 -0.00007 41 4YY 0.00004 0.00638 -0.00615 -0.00004 -0.00016 42 4ZZ 0.00013 0.00643 -0.00641 -0.00015 -0.00023 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00009 -0.00008 0.00010 0.00002 0.00009 46 4 C 1S -0.00000 -0.00514 0.00518 0.70186 0.70212 47 2S 0.00008 0.00016 -0.00003 0.03491 0.03553 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00007 -0.00004 0.00016 -0.00003 0.00034 50 2PZ -0.00005 0.00021 -0.00031 0.00015 0.00028 51 3S -0.00024 -0.00711 0.00130 -0.00794 -0.01818 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00047 -0.00016 -0.00076 0.00013 -0.00422 54 3PZ 0.00018 -0.00350 0.00009 -0.00175 -0.00405 55 4XX -0.00002 0.00017 -0.00010 -0.00689 -0.00664 56 4YY -0.00005 0.00030 -0.00010 -0.00692 -0.00625 57 4ZZ -0.00014 0.00023 -0.00027 -0.00663 -0.00629 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00001 0.00007 0.00001 0.00005 0.00007 61 5 C 1S -0.00000 0.00514 0.00518 0.70186 -0.70212 62 2S 0.00008 -0.00016 -0.00003 0.03491 -0.03553 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00007 -0.00004 -0.00016 0.00003 0.00034 65 2PZ -0.00005 -0.00021 -0.00031 0.00015 -0.00028 66 3S -0.00024 0.00711 0.00130 -0.00794 0.01818 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00047 -0.00016 0.00076 -0.00013 -0.00422 69 3PZ 0.00018 0.00350 0.00009 -0.00175 0.00405 70 4XX -0.00002 -0.00017 -0.00010 -0.00689 0.00664 71 4YY -0.00005 -0.00030 -0.00010 -0.00692 0.00625 72 4ZZ -0.00014 -0.00023 -0.00027 -0.00663 0.00629 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00001 0.00007 -0.00001 -0.00005 0.00007 76 6 H 1S 0.00009 -0.00000 -0.00010 -0.00041 0.00040 77 2S 0.00016 0.00041 -0.00028 0.00093 -0.00018 78 7 H 1S 0.00009 0.00000 -0.00010 -0.00041 -0.00040 79 2S 0.00016 -0.00041 -0.00028 0.00093 0.00018 80 8 H 1S 0.00009 0.00053 -0.00027 -0.00002 0.00004 81 2S -0.00005 -0.00002 0.00203 0.00039 0.00058 82 9 H 1S 0.00009 -0.00053 -0.00027 -0.00002 -0.00004 83 2S -0.00005 0.00002 0.00203 0.00039 -0.00058 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -1.10334 -0.79272 -0.73938 -0.59319 -0.56549 1 1 C 1S -0.07246 -0.05375 -0.13672 -0.01298 -0.10305 2 2S 0.13417 0.10593 0.27840 0.02934 0.21579 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.09761 -0.00807 -0.01891 -0.04455 0.16317 5 2PZ 0.04689 -0.13721 0.01195 0.23406 -0.00029 6 3S 0.02484 0.06423 0.19940 0.00165 0.19264 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.02280 0.00119 0.01818 0.00246 0.06656 9 3PZ 0.00381 -0.01584 -0.00522 0.06517 0.01135 10 4XX -0.01190 -0.00487 -0.01539 -0.00450 -0.00742 11 4YY 0.01411 -0.00305 -0.00198 0.00786 -0.00057 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0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00218 0.03361 0.00000 0.03573 0.06275 77 2S -0.00159 0.01539 0.00000 0.02224 0.03890 78 7 H 1S 0.00000 -0.00011 -0.00000 -0.00038 -0.00007 79 2S 0.00014 -0.00210 -0.00000 -0.00638 -0.00165 80 8 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 81 2S -0.00000 0.00016 -0.00000 0.00050 0.00001 82 9 H 1S 0.00000 -0.00015 -0.00000 -0.00019 -0.00038 83 2S 0.00019 -0.00286 -0.00000 -0.00369 -0.00551 66 67 68 69 70 66 3S 0.24060 67 3PX 0.00000 0.17370 68 3PY 0.00000 0.00000 0.04582 69 3PZ 0.00000 0.00000 0.00000 0.04243 70 4XX -0.00738 0.00000 0.00000 0.00000 0.00095 71 4YY 0.00005 0.00000 0.00000 0.00000 0.00006 72 4ZZ 0.00175 0.00000 0.00000 0.00000 -0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.04574 0.00000 0.01540 0.02406 -0.00076 77 2S 0.03291 0.00000 0.01360 0.01929 -0.00084 78 7 H 1S -0.00296 0.00000 -0.00239 0.00015 0.00000 79 2S -0.01217 0.00000 -0.00832 -0.00017 0.00006 80 8 H 1S 0.00010 0.00000 0.00021 -0.00007 -0.00000 81 2S 0.00117 0.00000 0.00235 -0.00065 -0.00000 82 9 H 1S -0.00317 -0.00000 -0.00172 -0.00281 0.00000 83 2S -0.01121 -0.00000 -0.00558 -0.00872 0.00009 71 72 73 74 75 71 4YY 0.00116 72 4ZZ -0.00020 0.00108 73 4XY -0.00000 0.00000 0.00061 74 4XZ -0.00000 0.00000 -0.00000 0.00060 75 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00141 76 6 H 1S 0.00003 0.00180 -0.00000 0.00000 0.00377 77 2S 0.00017 0.00179 -0.00000 0.00000 0.00075 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 79 2S -0.00034 0.00022 0.00000 0.00000 0.00023 80 8 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 81 2S -0.00002 -0.00000 0.00000 -0.00000 -0.00001 82 9 H 1S 0.00002 -0.00002 0.00000 -0.00000 0.00003 83 2S 0.00046 -0.00047 -0.00000 -0.00000 0.00010 76 77 78 79 80 76 6 H 1S 0.21372 77 2S 0.10653 0.14027 78 7 H 1S -0.00000 -0.00027 0.21372 79 2S -0.00027 -0.00153 0.10653 0.14027 80 8 H 1S -0.00000 -0.00000 -0.00000 -0.00007 0.21487 81 2S -0.00000 -0.00012 -0.00016 -0.00031 0.10200 82 9 H 1S -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 83 2S -0.00016 -0.00031 -0.00000 -0.00012 -0.00000 81 82 83 81 2S 0.12741 82 9 H 1S -0.00000 0.21487 83 2S -0.00016 0.10200 0.12741 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.71073 3 2PX 0.63932 4 2PY 0.66655 5 2PZ 0.72624 6 3S 0.45435 7 3PX 0.43301 8 3PY 0.12468 9 3PZ 0.13904 10 4XX -0.02599 11 4YY 0.01640 12 4ZZ 0.00308 13 4XY 0.00556 14 4XZ 0.00976 15 4YZ 0.02655 16 2 O 1S 1.99233 17 2S 0.91264 18 2PX 1.02288 19 2PY 0.84977 20 2PZ 1.04091 21 3S 0.95878 22 3PX 0.64291 23 3PY 0.37801 24 3PZ 0.57068 25 4XX -0.01081 26 4YY 0.01194 27 4ZZ -0.00322 28 4XY 0.00827 29 4XZ 0.00544 30 4YZ 0.01349 31 3 C 1S 1.99171 32 2S 0.71073 33 2PX 0.63932 34 2PY 0.66655 35 2PZ 0.72624 36 3S 0.45435 37 3PX 0.43301 38 3PY 0.12468 39 3PZ 0.13904 40 4XX -0.02599 41 4YY 0.01640 42 4ZZ 0.00308 43 4XY 0.00556 44 4XZ 0.00976 45 4YZ 0.02655 46 4 C 1S 1.99181 47 2S 0.70382 48 2PX 0.60578 49 2PY 0.73186 50 2PZ 0.75739 51 3S 0.52407 52 3PX 0.45697 53 3PY 0.19738 54 3PZ 0.19589 55 4XX -0.02472 56 4YY 0.00401 57 4ZZ 0.01060 58 4XY 0.00509 59 4XZ 0.00476 60 4YZ 0.01206 61 5 C 1S 1.99181 62 2S 0.70382 63 2PX 0.60578 64 2PY 0.73186 65 2PZ 0.75739 66 3S 0.52407 67 3PX 0.45697 68 3PY 0.19738 69 3PZ 0.19589 70 4XX -0.02472 71 4YY 0.00401 72 4ZZ 0.01060 73 4XY 0.00509 74 4XZ 0.00476 75 4YZ 0.01206 76 6 H 1S 0.52784 77 2S 0.33194 78 7 H 1S 0.52784 79 2S 0.33194 80 8 H 1S 0.52961 81 2S 0.31586 82 9 H 1S 0.52961 83 2S 0.31586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828759 0.321288 -0.115311 -0.054604 0.593517 -0.040270 2 O 0.321288 7.939900 0.321288 -0.057835 -0.057835 0.003413 3 C -0.115311 0.321288 4.828759 0.593517 -0.054604 0.005938 4 C -0.054604 -0.057835 0.593517 4.909734 0.501428 -0.036202 5 C 0.593517 -0.057835 -0.054604 0.501428 4.909734 0.362563 6 H -0.040270 0.003413 0.005938 -0.036202 0.362563 0.567062 7 H 0.005938 0.003413 -0.040270 0.362563 -0.036202 -0.002062 8 H 0.006006 -0.039809 0.375667 -0.045590 0.003752 -0.000120 9 H 0.375667 -0.039809 0.006006 0.003752 -0.045590 -0.000546 7 8 9 1 C 0.005938 0.006006 0.375667 2 O 0.003413 -0.039809 -0.039809 3 C -0.040270 0.375667 0.006006 4 C 0.362563 -0.045590 0.003752 5 C -0.036202 0.003752 -0.045590 6 H -0.002062 -0.000120 -0.000546 7 H 0.567062 -0.000546 -0.000120 8 H -0.000546 0.546273 -0.000167 9 H -0.000120 -0.000167 0.546273 Mulliken charges: 1 1 C 0.079011 2 O -0.394013 3 C 0.079011 4 C -0.176763 5 C -0.176763 6 H 0.140225 7 H 0.140225 8 H 0.154534 9 H 0.154534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233545 2 O -0.394013 3 C 0.233545 4 C -0.036539 5 C -0.036539 Electronic spatial extent (au): = 290.1379 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.6307 Tot= 0.6307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0418 YY= -23.6968 ZZ= -27.6247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5874 YY= 3.7576 ZZ= -0.1703 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3976 XYY= 0.0000 XXY= 0.0000 XXZ= 3.0024 XZZ= -0.0000 YZZ= -0.0000 YYZ= 4.1116 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.3706 YYYY= -161.1899 ZZZZ= -161.5969 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.9393 XXZZ= -34.6225 YYZZ= -47.5417 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.607117509608D+02 E-N=-8.570435679571D+02 KE= 2.278891607938D+02 Symmetry A1 KE= 1.428625324391D+02 Symmetry A2 KE= 2.435249544793D+00 Symmetry B1 KE= 6.313676982914D+00 Symmetry B2 KE= 7.627770182697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.211334 29.026415 2 (B2)--O -10.231604 15.882110 3 (A1)--O -10.231589 15.880647 4 (A1)--O -10.184396 15.875424 5 (B2)--O -10.183985 15.884043 6 (A1)--O -1.103341 2.492873 7 (A1)--O -0.792723 1.777392 8 (B2)--O -0.739383 1.789108 9 (B2)--O -0.593187 1.662695 10 (A1)--O -0.565492 1.465427 11 (A1)--O -0.536520 1.289830 12 (B1)--O -0.441757 1.641533 13 (B2)--O -0.441689 1.565689 14 (B2)--O -0.407567 1.355206 15 (A1)--O -0.393518 1.510110 16 (A1)--O -0.366739 2.113148 17 (B1)--O -0.273507 1.515305 18 (A2)--O -0.224421 1.217625 19 (B1)--V 0.019686 1.752369 20 (A2)--V 0.078588 1.454282 21 (A1)--V 0.117515 0.997841 22 (A1)--V 0.141483 1.609803 23 (B2)--V 0.154991 1.087075 24 (B2)--V 0.166382 1.061046 25 (A1)--V 0.195964 1.469855 26 (B2)--V 0.205791 1.980588 27 (A1)--V 0.314066 1.457617 28 (B2)--V 0.378678 1.309790 29 (B2)--V 0.433522 2.550262 30 (A1)--V 0.515260 1.614169 31 (B1)--V 0.533549 1.994340 32 (B2)--V 0.581487 2.395124 33 (A1)--V 0.581885 2.948300 34 (A2)--V 0.585194 1.975252 35 (A1)--V 0.592882 2.126128 36 (B1)--V 0.614844 2.122329 37 (B2)--V 0.629029 2.233050 38 (A1)--V 0.675610 1.980656 39 (A2)--V 0.679514 2.231692 40 (B2)--V 0.801029 2.487730 41 (A1)--V 0.828304 2.700339 42 (B2)--V 0.842057 2.874428 43 (B2)--V 0.907592 2.443573 44 (A1)--V 0.908342 2.491840 45 (B1)--V 0.982239 3.511285 46 (A1)--V 0.987784 2.204596 47 (A1)--V 1.016573 2.669153 48 (B2)--V 1.035411 2.633098 49 (B2)--V 1.133822 2.488431 50 (A1)--V 1.138952 2.285333 51 (B1)--V 1.348777 2.505925 52 (A2)--V 1.375655 2.531557 53 (B2)--V 1.385433 2.780846 54 (B1)--V 1.393901 2.531915 55 (B2)--V 1.535962 2.655160 56 (A2)--V 1.553994 2.780947 57 (B1)--V 1.566244 2.731731 58 (A1)--V 1.573674 2.974953 59 (A1)--V 1.680774 2.857918 60 (A1)--V 1.841697 3.268836 61 (A1)--V 1.931424 3.483226 62 (B2)--V 2.013741 3.618469 63 (A1)--V 2.054834 3.639064 64 (B2)--V 2.086317 3.927067 65 (A2)--V 2.197879 3.403548 66 (A1)--V 2.219957 3.838879 67 (B2)--V 2.260048 3.602264 68 (B1)--V 2.260398 3.490083 69 (A2)--V 2.320408 3.558279 70 (B1)--V 2.398913 3.632811 71 (A2)--V 2.574063 3.824547 72 (A1)--V 2.625044 4.475645 73 (B2)--V 2.629425 4.309439 74 (A1)--V 2.703195 4.737176 75 (B2)--V 2.782825 4.682048 76 (A1)--V 2.931933 4.474812 77 (B2)--V 2.948818 4.732114 78 (B2)--V 3.100907 4.822526 79 (A1)--V 3.937740 10.686911 80 (B2)--V 4.148061 10.159949 81 (A1)--V 4.149458 10.507421 82 (A1)--V 4.287638 9.956420 83 (B2)--V 4.462595 10.219894 Total kinetic energy from orbitals= 2.278891607938D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/592196/Gau-6883.EIn" output file "/scratch/webmo-13362/592196/Gau-6883.EOu" message file "/scratch/webmo-13362/592196/Gau-6883.EMs" fchk file "/scratch/webmo-13362/592196/Gau-6883.EFC" mat. el file "/scratch/webmo-13362/592196/Gau-6883.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/592196/Gau-6883.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 28 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 28 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 28 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 71 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 71 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 71 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 84 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 9 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 18 to matrix element file. Write BOND TYPES from file 0 offset 0 length 18 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 36 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 9 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 9 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 9 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 9 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 9 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 9 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 9 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 27 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 27 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 3486 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3486 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3486 length 3486 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3486 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 6889 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 10458 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 83 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 6889 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3486 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3486 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3486 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3486 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H4O furan NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.23156 2 C 1 s Val( 2s) 0.95184 -0.12860 3 C 1 s Ryd( 3s) 0.00117 0.92017 4 C 1 s Ryd( 4s) 0.00012 4.10794 5 C 1 px Val( 2p) 1.06426 -0.12118 6 C 1 px Ryd( 3p) 0.00224 0.58157 7 C 1 py Val( 2p) 0.92658 -0.01437 8 C 1 py Ryd( 3p) 0.00450 0.95887 9 C 1 pz Val( 2p) 0.94333 0.00184 10 C 1 pz Ryd( 3p) 0.00742 0.64473 11 C 1 dxy Ryd( 3d) 0.00076 1.88074 12 C 1 dxz Ryd( 3d) 0.00107 1.94467 13 C 1 dyz Ryd( 3d) 0.00218 2.40640 14 C 1 dx2y2 Ryd( 3d) 0.00118 2.21647 15 C 1 dz2 Ryd( 3d) 0.00097 2.35572 16 O 2 s Cor( 1s) 2.00000 -19.21129 17 O 2 s Val( 2s) 1.60597 -0.72147 18 O 2 s Ryd( 3s) 0.00032 1.77461 19 O 2 s Ryd( 4s) 0.00002 3.80296 20 O 2 px Val( 2p) 1.69393 -0.31883 21 O 2 px Ryd( 3p) 0.00071 0.99679 22 O 2 py Val( 2p) 1.39191 -0.29644 23 O 2 py Ryd( 3p) 0.00091 1.36875 24 O 2 pz Val( 2p) 1.75059 -0.34439 25 O 2 pz Ryd( 3p) 0.00245 1.14033 26 O 2 dxy Ryd( 3d) 0.00065 1.91441 27 O 2 dxz Ryd( 3d) 0.00267 1.86114 28 O 2 dyz Ryd( 3d) 0.00330 2.60022 29 O 2 dx2y2 Ryd( 3d) 0.00095 2.21434 30 O 2 dz2 Ryd( 3d) 0.00279 2.03633 31 C 3 s Cor( 1s) 2.00000 -10.23156 32 C 3 s Val( 2s) 0.95184 -0.12860 33 C 3 s Ryd( 3s) 0.00117 0.92017 34 C 3 s Ryd( 4s) 0.00012 4.10794 35 C 3 px Val( 2p) 1.06426 -0.12118 36 C 3 px Ryd( 3p) 0.00224 0.58157 37 C 3 py Val( 2p) 0.92658 -0.01437 38 C 3 py Ryd( 3p) 0.00450 0.95887 39 C 3 pz Val( 2p) 0.94333 0.00184 40 C 3 pz Ryd( 3p) 0.00742 0.64473 41 C 3 dxy Ryd( 3d) 0.00076 1.88074 42 C 3 dxz Ryd( 3d) 0.00107 1.94467 43 C 3 dyz Ryd( 3d) 0.00218 2.40640 44 C 3 dx2y2 Ryd( 3d) 0.00118 2.21647 45 C 3 dz2 Ryd( 3d) 0.00097 2.35572 46 C 4 s Cor( 1s) 2.00000 -10.18417 47 C 4 s Val( 2s) 0.99016 -0.10227 48 C 4 s Ryd( 3s) 0.00049 1.11460 49 C 4 s Ryd( 4s) 0.00005 4.12318 50 C 4 px Val( 2p) 1.08061 -0.10293 51 C 4 px Ryd( 3p) 0.00082 0.61269 52 C 4 py Val( 2p) 1.09209 -0.02044 53 C 4 py Ryd( 3p) 0.00288 0.80313 54 C 4 pz Val( 2p) 1.16218 -0.02802 55 C 4 pz Ryd( 3p) 0.00423 0.91766 56 C 4 dxy Ryd( 3d) 0.00052 1.87010 57 C 4 dxz Ryd( 3d) 0.00074 1.87966 58 C 4 dyz Ryd( 3d) 0.00095 2.29213 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.26914 60 C 4 dz2 Ryd( 3d) 0.00091 2.38327 61 C 5 s Cor( 1s) 2.00000 -10.18417 62 C 5 s Val( 2s) 0.99016 -0.10227 63 C 5 s Ryd( 3s) 0.00049 1.11460 64 C 5 s Ryd( 4s) 0.00005 4.12318 65 C 5 px Val( 2p) 1.08061 -0.10293 66 C 5 px Ryd( 3p) 0.00082 0.61269 67 C 5 py Val( 2p) 1.09209 -0.02044 68 C 5 py Ryd( 3p) 0.00288 0.80313 69 C 5 pz Val( 2p) 1.16218 -0.02802 70 C 5 pz Ryd( 3p) 0.00423 0.91766 71 C 5 dxy Ryd( 3d) 0.00052 1.87010 72 C 5 dxz Ryd( 3d) 0.00074 1.87966 73 C 5 dyz Ryd( 3d) 0.00095 2.29213 74 C 5 dx2y2 Ryd( 3d) 0.00071 2.26914 75 C 5 dz2 Ryd( 3d) 0.00091 2.38327 76 H 6 s Val( 1s) 0.75175 0.11616 77 H 6 s Ryd( 2s) 0.00034 0.55489 78 H 7 s Val( 1s) 0.75175 0.11616 79 H 7 s Ryd( 2s) 0.00034 0.55489 80 H 8 s Val( 1s) 0.77402 0.09901 81 H 8 s Ryd( 2s) 0.00038 0.53858 82 H 9 s Val( 1s) 0.77402 0.09901 83 H 9 s Ryd( 2s) 0.00038 0.53858 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.09240 2.00000 3.88600 0.02160 5.90760 O 2 -0.45715 2.00000 6.44240 0.01475 8.45715 C 3 0.09240 2.00000 3.88600 0.02160 5.90760 C 4 -0.33734 2.00000 4.32504 0.01231 6.33734 C 5 -0.33734 2.00000 4.32504 0.01231 6.33734 H 6 0.24792 0.00000 0.75175 0.00034 0.75208 H 7 0.24792 0.00000 0.75175 0.00034 0.75208 H 8 0.22560 0.00000 0.77402 0.00038 0.77440 H 9 0.22560 0.00000 0.77402 0.00038 0.77440 ==================================================================== * Total * 0.00000 9.99998 25.91601 0.08401 36.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 25.91601 ( 99.6770% of 26) Natural Minimal Basis 35.91599 ( 99.7666% of 36) Natural Rydberg Basis 0.08401 ( 0.2334% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 2.93)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.61)2p( 4.84)3d( 0.01) C 3 [core]2s( 0.95)2p( 2.93)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.99)2p( 3.33)3p( 0.01) C 5 [core]2s( 0.99)2p( 3.33)3p( 0.01) H 6 1s( 0.75) H 7 1s( 0.75) H 8 1s( 0.77) H 9 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.93293 2.06707 5 10 0 3 2 2 2 2 1.88 34.73419 1.26581 5 11 0 2 1 2 3 2 1.69 35.30717 0.69283 5 11 0 2 0 2 4 2 1.59 35.30717 0.69283 5 11 0 2 0 2 5 2 1.69 35.30717 0.69283 5 11 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 25.30719 ( 97.335% of 26) ================== ============================= Total Lewis 35.30717 ( 98.075% of 36) ----------------------------------------------------- Valence non-Lewis 0.65270 ( 1.813% of 36) Rydberg non-Lewis 0.04013 ( 0.111% of 36) ================== ============================= Total non-Lewis 0.69283 ( 1.925% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.97401) LP ( 1) O 2 s( 37.47%)p 1.67( 62.43%)d 0.00( 0.09%) 0.0000 0.6122 0.0037 0.0007 0.0000 0.0000 0.0000 0.0000 0.7901 -0.0068 0.0000 0.0000 0.0000 -0.0025 -0.0302 7. (1.69645) LP ( 2) O 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0385 0.0000 0.0000 0.0000 8. (1.99024) BD ( 1) C 1- O 2 ( 30.38%) 0.5512* C 1 s( 23.18%)p 3.30( 76.57%)d 0.01( 0.25%) 0.0000 0.4809 -0.0239 0.0022 0.0000 0.0000 -0.6853 -0.0225 0.5380 0.0781 0.0000 0.0000 -0.0407 -0.0290 0.0008 ( 69.62%) 0.8344* O 2 s( 31.23%)p 2.20( 68.59%)d 0.01( 0.18%) 0.0000 0.5589 -0.0036 -0.0006 0.0000 0.0000 0.7062 0.0120 -0.4322 0.0146 0.0000 0.0000 -0.0342 -0.0182 0.0170 9. (1.98837) BD ( 1) C 1- C 5 ( 49.28%) 0.7020* C 1 s( 41.12%)p 1.43( 58.80%)d 0.00( 0.07%) 0.0000 0.6413 0.0000 -0.0044 0.0000 0.0000 -0.1448 0.0331 -0.7520 -0.0233 0.0000 0.0000 0.0148 -0.0036 0.0221 ( 50.72%) 0.7122* C 5 s( 34.29%)p 1.91( 65.63%)d 0.00( 0.08%) 0.0000 0.5855 -0.0103 -0.0007 0.0000 0.0000 0.3107 0.0378 0.7472 0.0098 0.0000 0.0000 0.0090 -0.0055 0.0262 10. (1.88300) BD ( 2) C 1- C 5 ( 49.50%) 0.7036* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0223 0.0000 0.0000 0.0000 ( 50.50%) 0.7106* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0211 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0278 0.0000 0.0000 0.0000 11. (1.98682) BD ( 1) C 1- H 9 ( 61.48%) 0.7841* C 1 s( 35.63%)p 1.80( 64.29%)d 0.00( 0.08%) 0.0000 0.5968 0.0088 0.0030 0.0000 0.0000 0.7101 -0.0175 0.3719 -0.0015 0.0000 0.0000 0.0229 -0.0160 -0.0032 ( 38.52%) 0.6207* H 9 s(100.00%) 1.0000 0.0019 12. (1.99024) BD ( 1) O 2- C 3 ( 69.62%) 0.8344* O 2 s( 31.23%)p 2.20( 68.59%)d 0.01( 0.18%) 0.0000 0.5589 -0.0036 -0.0006 0.0000 0.0000 -0.7062 -0.0120 -0.4322 0.0146 0.0000 0.0000 0.0342 -0.0182 0.0170 ( 30.38%) 0.5512* C 3 s( 23.18%)p 3.30( 76.57%)d 0.01( 0.25%) 0.0000 0.4809 -0.0239 0.0022 0.0000 0.0000 0.6853 0.0225 0.5380 0.0781 0.0000 0.0000 0.0407 -0.0290 0.0008 13. (1.98837) BD ( 1) C 3- C 4 ( 49.28%) 0.7020* C 3 s( 41.12%)p 1.43( 58.80%)d 0.00( 0.07%) 0.0000 0.6413 0.0000 -0.0044 0.0000 0.0000 0.1448 -0.0331 -0.7520 -0.0233 0.0000 0.0000 -0.0148 -0.0036 0.0221 ( 50.72%) 0.7122* C 4 s( 34.29%)p 1.91( 65.63%)d 0.00( 0.08%) 0.0000 0.5855 -0.0103 -0.0007 0.0000 0.0000 -0.3107 -0.0378 0.7472 0.0098 0.0000 0.0000 -0.0090 -0.0055 0.0262 14. (1.88300) BD ( 2) C 3- C 4 ( 49.50%) 0.7036* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0223 0.0000 0.0000 0.0000 ( 50.50%) 0.7106* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0002 0.0278 0.0000 0.0000 0.0000 15. (1.98682) BD ( 1) C 3- H 8 ( 61.48%) 0.7841* C 3 s( 35.63%)p 1.80( 64.29%)d 0.00( 0.08%) 0.0000 0.5968 0.0088 0.0030 0.0000 0.0000 -0.7101 0.0175 0.3719 -0.0015 0.0000 0.0000 -0.0229 -0.0160 -0.0032 ( 38.52%) 0.6207* H 8 s(100.00%) 1.0000 0.0019 16. (1.97103) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 32.69%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0000 0.5718 -0.0006 -0.0017 0.0000 0.0000 0.8118 0.0087 -0.1095 -0.0371 0.0000 0.0000 0.0034 -0.0242 -0.0068 ( 50.00%) 0.7071* C 5 s( 32.69%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0000 0.5718 -0.0006 -0.0017 0.0000 0.0000 -0.8118 -0.0087 -0.1095 -0.0371 0.0000 0.0000 -0.0034 -0.0242 -0.0068 17. (1.98442) BD ( 1) C 4- H 7 ( 62.48%) 0.7905* C 4 s( 32.91%)p 2.04( 67.02%)d 0.00( 0.06%) 0.0000 0.5736 0.0079 0.0021 0.0000 0.0000 -0.4923 0.0072 -0.6540 0.0071 0.0000 0.0000 0.0203 -0.0101 0.0111 ( 37.52%) 0.6125* H 7 s(100.00%) 1.0000 0.0011 18. (1.98442) BD ( 1) C 5- H 6 ( 62.48%) 0.7905* C 5 s( 32.91%)p 2.04( 67.02%)d 0.00( 0.06%) 0.0000 0.5736 0.0079 0.0021 0.0000 0.0000 0.4923 -0.0072 -0.6540 0.0071 0.0000 0.0000 -0.0203 -0.0101 0.0111 ( 37.52%) 0.6125* H 6 s(100.00%) 1.0000 0.0011 ---------------- non-Lewis ---------------------------------------------------- 19. (0.01847) BD*( 1) C 1- O 2 ( 69.62%) 0.8344* C 1 s( 23.18%)p 3.30( 76.57%)d 0.01( 0.25%) 0.0000 0.4809 -0.0239 0.0022 0.0000 0.0000 -0.6853 -0.0225 0.5380 0.0781 0.0000 0.0000 -0.0407 -0.0290 0.0008 ( 30.38%) -0.5512* O 2 s( 31.23%)p 2.20( 68.59%)d 0.01( 0.18%) 0.0000 0.5589 -0.0036 -0.0006 0.0000 0.0000 0.7062 0.0120 -0.4322 0.0146 0.0000 0.0000 -0.0342 -0.0182 0.0170 20. (0.01273) BD*( 1) C 1- C 5 ( 50.72%) 0.7122* C 1 s( 41.12%)p 1.43( 58.80%)d 0.00( 0.07%) 0.0000 0.6413 0.0000 -0.0044 0.0000 0.0000 -0.1448 0.0331 -0.7520 -0.0233 0.0000 0.0000 0.0148 -0.0036 0.0221 ( 49.28%) -0.7020* C 5 s( 34.29%)p 1.91( 65.63%)d 0.00( 0.08%) 0.0000 0.5855 -0.0103 -0.0007 0.0000 0.0000 0.3107 0.0378 0.7472 0.0098 0.0000 0.0000 0.0090 -0.0055 0.0262 21. (0.26422) BD*( 2) C 1- C 5 ( 50.50%) 0.7106* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0223 0.0000 0.0000 0.0000 ( 49.50%) -0.7036* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0211 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0278 0.0000 0.0000 0.0000 22. (0.01400) BD*( 1) C 1- H 9 ( 38.52%) 0.6207* C 1 s( 35.63%)p 1.80( 64.29%)d 0.00( 0.08%) 0.0000 -0.5968 -0.0088 -0.0030 0.0000 0.0000 -0.7101 0.0175 -0.3719 0.0015 0.0000 0.0000 -0.0229 0.0160 0.0032 ( 61.48%) -0.7841* H 9 s(100.00%) -1.0000 -0.0019 23. (0.01847) BD*( 1) O 2- C 3 ( 30.38%) 0.5512* O 2 s( 31.23%)p 2.20( 68.59%)d 0.01( 0.18%) 0.0000 -0.5589 0.0036 0.0006 0.0000 0.0000 0.7062 0.0120 0.4322 -0.0146 0.0000 0.0000 -0.0342 0.0182 -0.0170 ( 69.62%) -0.8344* C 3 s( 23.18%)p 3.30( 76.57%)d 0.01( 0.25%) 0.0000 -0.4809 0.0239 -0.0022 0.0000 0.0000 -0.6853 -0.0225 -0.5380 -0.0781 0.0000 0.0000 -0.0407 0.0290 -0.0008 24. (0.01273) BD*( 1) C 3- C 4 ( 50.72%) 0.7122* C 3 s( 41.12%)p 1.43( 58.80%)d 0.00( 0.07%) 0.0000 0.6413 0.0000 -0.0044 0.0000 0.0000 0.1448 -0.0331 -0.7520 -0.0233 0.0000 0.0000 -0.0148 -0.0036 0.0221 ( 49.28%) -0.7020* C 4 s( 34.29%)p 1.91( 65.63%)d 0.00( 0.08%) 0.0000 0.5855 -0.0103 -0.0007 0.0000 0.0000 -0.3107 -0.0378 0.7472 0.0098 0.0000 0.0000 -0.0090 -0.0055 0.0262 25. (0.26422) BD*( 2) C 3- C 4 ( 50.50%) 0.7106* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0223 0.0000 0.0000 0.0000 ( 49.50%) -0.7036* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0002 0.0278 0.0000 0.0000 0.0000 26. (0.01400) BD*( 1) C 3- H 8 ( 38.52%) 0.6207* C 3 s( 35.63%)p 1.80( 64.29%)d 0.00( 0.08%) 0.0000 -0.5968 -0.0088 -0.0030 0.0000 0.0000 0.7101 -0.0175 -0.3719 0.0015 0.0000 0.0000 0.0229 0.0160 0.0032 ( 61.48%) -0.7841* H 8 s(100.00%) -1.0000 -0.0019 27. (0.01062) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 32.69%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0000 0.5718 -0.0006 -0.0017 0.0000 0.0000 0.8118 0.0087 -0.1095 -0.0371 0.0000 0.0000 0.0034 -0.0242 -0.0068 ( 50.00%) -0.7071* C 5 s( 32.69%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0000 0.5718 -0.0006 -0.0017 0.0000 0.0000 -0.8118 -0.0087 -0.1095 -0.0371 0.0000 0.0000 -0.0034 -0.0242 -0.0068 28. (0.01162) BD*( 1) C 4- H 7 ( 37.52%) 0.6125* C 4 s( 32.91%)p 2.04( 67.02%)d 0.00( 0.06%) 0.0000 -0.5736 -0.0079 -0.0021 0.0000 0.0000 0.4923 -0.0072 0.6540 -0.0071 0.0000 0.0000 -0.0203 0.0101 -0.0111 ( 62.48%) -0.7905* H 7 s(100.00%) -1.0000 -0.0011 29. (0.01162) BD*( 1) C 5- H 6 ( 37.52%) 0.6125* C 5 s( 32.91%)p 2.04( 67.02%)d 0.00( 0.06%) 0.0000 -0.5736 -0.0079 -0.0021 0.0000 0.0000 -0.4923 0.0072 0.6540 -0.0071 0.0000 0.0000 0.0203 0.0101 -0.0111 ( 62.48%) -0.7905* H 6 s(100.00%) -1.0000 -0.0011 30. (0.00438) RY ( 1) C 1 s( 8.75%)p 8.50( 74.36%)d 1.93( 16.88%) 0.0000 0.0165 0.2909 0.0511 0.0000 0.0000 -0.0231 0.7032 0.0669 -0.4942 0.0000 0.0000 -0.2054 0.2444 0.2587 31. (0.00333) RY ( 2) C 1 s( 2.37%)p37.14( 87.92%)d 4.10( 9.71%) 0.0000 -0.0167 0.1409 -0.0595 0.0000 0.0000 0.0531 0.3946 -0.0347 0.8482 0.0000 0.0000 -0.2719 0.0666 0.1370 32. (0.00165) RY ( 3) C 1 s( 0.00%)p 1.00( 54.98%)d 0.82( 45.02%) 0.0000 0.0000 0.0000 0.0000 0.0220 0.7412 0.0000 0.0000 0.0000 0.0000 -0.5226 0.4207 0.0000 0.0000 0.0000 33. (0.00114) RY ( 4) C 1 s( 0.00%)p 1.00( 32.14%)d 2.11( 67.86%) 0.0000 0.0000 0.0000 0.0000 0.0012 -0.5669 0.0000 0.0000 0.0000 0.0000 -0.1522 0.8096 0.0000 0.0000 0.0000 34. (0.00050) RY ( 5) C 1 s( 54.74%)p 0.11( 6.13%)d 0.71( 39.13%) 0.0000 0.0061 0.7327 -0.1029 0.0000 0.0000 -0.0361 -0.2216 0.0132 0.1034 0.0000 0.0000 0.5363 0.2888 0.1421 35. (0.00027) RY ( 6) C 1 s( 18.05%)p 0.28( 5.08%)d 4.26( 76.87%) 0.0000 0.0029 0.4089 -0.1152 0.0000 0.0000 -0.0093 0.2215 -0.0060 -0.0399 0.0000 0.0000 -0.0567 -0.4091 -0.7734 36. (0.00005) RY ( 7) C 1 s( 97.02%)p 0.01( 0.93%)d 0.02( 2.04%) 37. (0.00001) RY ( 8) C 1 s( 14.32%)p 1.78( 25.55%)d 4.20( 60.12%) 38. (0.00000) RY ( 9) C 1 s( 4.81%)p 0.07( 0.35%)d19.72( 94.84%) 39. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 12.94%)d 6.73( 87.06%) 40. (0.00222) RY ( 1) O 2 s( 9.14%)p 9.13( 83.43%)d 0.81( 7.44%) 0.0000 0.0146 0.2982 -0.0470 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.9133 0.0000 0.0000 0.0000 0.1407 0.2336 41. (0.00085) RY ( 2) O 2 s( 0.00%)p 1.00( 82.18%)d 0.22( 17.82%) 0.0000 0.0000 0.0000 0.0000 -0.0179 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4221 0.0000 0.0000 0.0000 42. (0.00065) RY ( 3) O 2 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 1.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00053) RY ( 4) O 2 s( 0.00%)p 1.00( 96.07%)d 0.04( 3.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.9802 0.0000 0.0000 0.0000 0.0000 0.1981 0.0000 0.0000 44. (0.00014) RY ( 5) O 2 s( 52.54%)p 0.01( 0.41%)d 0.90( 47.04%) 0.0000 0.0034 0.6858 0.2348 0.0000 0.0000 0.0000 0.0000 -0.0311 0.0564 0.0000 0.0000 0.0000 0.1117 -0.6767 45. (0.00004) RY ( 6) O 2 s( 0.00%)p 1.00( 4.16%)d23.05( 95.84%) 46. (0.00000) RY ( 7) O 2 s( 59.80%)p 0.20( 12.04%)d 0.47( 28.15%) 47. (0.00000) RY ( 8) O 2 s( 24.13%)p 0.06( 1.42%)d 3.08( 74.45%) 48. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00( 17.97%)d 4.57( 82.03%) 49. (0.00000) RY (10) O 2 s( 54.44%)p 0.05( 2.86%)d 0.78( 42.70%) 50. (0.00438) RY ( 1) C 3 s( 8.75%)p 8.50( 74.36%)d 1.93( 16.88%) 0.0000 0.0165 0.2909 0.0511 0.0000 0.0000 0.0231 -0.7032 0.0669 -0.4942 0.0000 0.0000 0.2054 0.2444 0.2587 51. (0.00333) RY ( 2) C 3 s( 2.37%)p37.14( 87.92%)d 4.10( 9.71%) 0.0000 -0.0167 0.1409 -0.0595 0.0000 0.0000 -0.0531 -0.3946 -0.0347 0.8482 0.0000 0.0000 0.2719 0.0666 0.1370 52. (0.00165) RY ( 3) C 3 s( 0.00%)p 1.00( 54.98%)d 0.82( 45.02%) 0.0000 0.0000 0.0000 0.0000 0.0220 0.7412 0.0000 0.0000 0.0000 0.0000 0.5226 0.4207 0.0000 0.0000 0.0000 53. (0.00114) RY ( 4) C 3 s( 0.00%)p 1.00( 32.14%)d 2.11( 67.86%) 0.0000 0.0000 0.0000 0.0000 0.0012 -0.5669 0.0000 0.0000 0.0000 0.0000 0.1522 0.8096 0.0000 0.0000 0.0000 54. (0.00050) RY ( 5) C 3 s( 54.74%)p 0.11( 6.13%)d 0.71( 39.13%) 0.0000 0.0061 0.7327 -0.1029 0.0000 0.0000 0.0361 0.2216 0.0132 0.1034 0.0000 0.0000 -0.5363 0.2888 0.1421 55. (0.00027) RY ( 6) C 3 s( 18.05%)p 0.28( 5.08%)d 4.26( 76.87%) 0.0000 0.0029 0.4089 -0.1152 0.0000 0.0000 0.0093 -0.2215 -0.0060 -0.0399 0.0000 0.0000 0.0567 -0.4091 -0.7734 56. (0.00005) RY ( 7) C 3 s( 97.02%)p 0.01( 0.93%)d 0.02( 2.04%) 57. (0.00001) RY ( 8) C 3 s( 14.32%)p 1.78( 25.55%)d 4.20( 60.12%) 58. (0.00000) RY ( 9) C 3 s( 4.81%)p 0.07( 0.35%)d19.72( 94.84%) 59. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 12.94%)d 6.73( 87.06%) 60. (0.00341) RY ( 1) C 4 s( 6.25%)p13.63( 85.14%)d 1.38( 8.61%) 0.0000 -0.0090 0.2497 -0.0067 0.0000 0.0000 -0.0303 -0.2621 -0.0049 -0.8842 0.0000 0.0000 -0.2863 0.0247 -0.0592 61. (0.00110) RY ( 2) C 4 s( 0.59%)p99.99( 97.71%)d 2.88( 1.70%) 0.0000 -0.0081 -0.0428 0.0632 0.0000 0.0000 0.0226 -0.9424 -0.0346 0.2954 0.0000 0.0000 -0.0769 -0.0582 -0.0877 62. (0.00074) RY ( 3) C 4 s( 0.00%)p 1.00( 23.83%)d 3.20( 76.17%) 0.0000 0.0000 0.0000 0.0000 0.0182 0.4878 0.0000 0.0000 0.0000 0.0000 0.8234 -0.2894 0.0000 0.0000 0.0000 63. (0.00027) RY ( 4) C 4 s( 0.00%)p 1.00( 56.99%)d 0.75( 43.01%) 0.0000 0.0000 0.0000 0.0000 -0.0011 0.7549 0.0000 0.0000 0.0000 0.0000 -0.2316 0.6136 0.0000 0.0000 0.0000 64. (0.00014) RY ( 5) C 4 s( 47.68%)p 0.25( 12.04%)d 0.84( 40.27%) 0.0000 0.0145 0.5318 -0.4402 0.0000 0.0000 0.0032 0.1171 -0.0018 0.3267 0.0000 0.0000 -0.6021 -0.0105 -0.2002 65. (0.00008) RY ( 6) C 4 s( 52.46%)p 0.00( 0.21%)d 0.90( 47.33%) 66. (0.00003) RY ( 7) C 4 s( 11.70%)p 0.13( 1.57%)d 7.42( 86.74%) 67. (0.00001) RY ( 8) C 4 s( 78.60%)p 0.04( 3.38%)d 0.23( 18.02%) 68. (0.00000) RY ( 9) C 4 s( 2.83%)p 0.02( 0.04%)d34.32( 97.13%) 69. (0.00000) RY (10) C 4 s( 0.00%)p 1.00( 19.26%)d 4.19( 80.74%) 70. (0.00341) RY ( 1) C 5 s( 6.25%)p13.63( 85.14%)d 1.38( 8.61%) 0.0000 -0.0090 0.2497 -0.0067 0.0000 0.0000 0.0303 0.2621 -0.0049 -0.8842 0.0000 0.0000 0.2863 0.0247 -0.0592 71. (0.00110) RY ( 2) C 5 s( 0.59%)p99.99( 97.71%)d 2.88( 1.70%) 0.0000 -0.0081 -0.0428 0.0632 0.0000 0.0000 -0.0226 0.9424 -0.0346 0.2954 0.0000 0.0000 0.0769 -0.0582 -0.0877 72. (0.00074) RY ( 3) C 5 s( 0.00%)p 1.00( 23.83%)d 3.20( 76.17%) 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.4878 0.0000 0.0000 0.0000 0.0000 0.8234 0.2894 0.0000 0.0000 0.0000 73. (0.00027) RY ( 4) C 5 s( 0.00%)p 1.00( 56.99%)d 0.75( 43.01%) 0.0000 0.0000 0.0000 0.0000 -0.0011 0.7549 0.0000 0.0000 0.0000 0.0000 0.2316 0.6136 0.0000 0.0000 0.0000 74. (0.00014) RY ( 5) C 5 s( 47.68%)p 0.25( 12.04%)d 0.84( 40.27%) 0.0000 0.0145 0.5318 -0.4402 0.0000 0.0000 -0.0032 -0.1171 -0.0018 0.3267 0.0000 0.0000 0.6021 -0.0105 -0.2002 75. (0.00008) RY ( 6) C 5 s( 52.46%)p 0.00( 0.21%)d 0.90( 47.33%) 76. (0.00003) RY ( 7) C 5 s( 11.70%)p 0.13( 1.57%)d 7.42( 86.74%) 77. (0.00001) RY ( 8) C 5 s( 78.60%)p 0.04( 3.38%)d 0.23( 18.02%) 78. (0.00000) RY ( 9) C 5 s( 2.83%)p 0.02( 0.04%)d34.32( 97.13%) 79. (0.00000) RY (10) C 5 s( 0.00%)p 1.00( 19.26%)d 4.19( 80.74%) 80. (0.00034) RY ( 1) H 6 s(100.00%) -0.0011 1.0000 81. (0.00034) RY ( 1) H 7 s(100.00%) -0.0011 1.0000 82. (0.00038) RY ( 1) H 8 s(100.00%) -0.0019 1.0000 83. (0.00038) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2) O 2 -- -- 90.5 180.0 -- -- -- -- 8. BD ( 1) C 1- O 2 53.4 270.0 52.1 270.0 1.3 121.8 90.0 4.8 9. BD ( 1) C 1- C 5 163.9 270.0 168.3 270.0 4.4 20.8 90.0 4.7 10. BD ( 2) C 1- C 5 163.9 270.0 90.8 180.4 89.1 89.0 179.9 89.0 12. BD ( 1) O 2- C 3 126.6 270.0 121.8 270.0 4.8 52.1 90.0 1.3 13. BD ( 1) C 3- C 4 163.9 90.0 168.3 90.0 4.4 20.8 270.0 4.7 14. BD ( 2) C 3- C 4 163.9 90.0 90.8 179.6 89.1 89.0 180.1 89.0 16. BD ( 1) C 4- C 5 90.0 90.0 95.7 90.0 5.7 95.7 270.0 5.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 6. LP ( 1) O 2 20. BD*( 1) C 1- C 5 3.21 1.12 0.053 6. LP ( 1) O 2 22. BD*( 1) C 1- H 9 1.13 0.99 0.030 6. LP ( 1) O 2 24. BD*( 1) C 3- C 4 3.21 1.12 0.053 6. LP ( 1) O 2 26. BD*( 1) C 3- H 8 1.13 0.99 0.030 6. LP ( 1) O 2 30. RY ( 1) C 1 2.46 1.53 0.055 6. LP ( 1) O 2 50. RY ( 1) C 3 2.46 1.53 0.055 7. LP ( 2) O 2 21. BD*( 2) C 1- C 5 28.12 0.36 0.089 7. LP ( 2) O 2 25. BD*( 2) C 3- C 4 28.12 0.36 0.089 7. LP ( 2) O 2 32. RY ( 3) C 1 3.08 1.51 0.061 7. LP ( 2) O 2 41. RY ( 2) O 2 0.56 1.42 0.025 7. LP ( 2) O 2 52. RY ( 3) C 3 3.08 1.51 0.061 8. BD ( 1) C 1- O 2 26. BD*( 1) C 3- H 8 1.95 1.27 0.044 8. BD ( 1) C 1- O 2 29. BD*( 1) C 5- H 6 2.09 1.27 0.046 8. BD ( 1) C 1- O 2 51. RY ( 2) C 3 1.92 1.78 0.052 8. BD ( 1) C 1- O 2 71. RY ( 2) C 5 0.58 1.52 0.026 9. BD ( 1) C 1- C 5 22. BD*( 1) C 1- H 9 1.43 1.09 0.035 9. BD ( 1) C 1- C 5 27. BD*( 1) C 4- C 5 1.07 1.13 0.031 9. BD ( 1) C 1- C 5 28. BD*( 1) C 4- H 7 2.91 1.10 0.050 9. BD ( 1) C 1- C 5 29. BD*( 1) C 5- H 6 1.47 1.10 0.036 9. BD ( 1) C 1- C 5 60. RY ( 1) C 4 1.14 1.83 0.041 10. BD ( 2) C 1- C 5 25. BD*( 2) C 3- C 4 16.40 0.30 0.063 10. BD ( 2) C 1- C 5 41. RY ( 2) O 2 0.86 1.36 0.030 10. BD ( 2) C 1- C 5 62. RY ( 3) C 4 1.05 1.84 0.039 11. BD ( 1) C 1- H 9 20. BD*( 1) C 1- C 5 0.60 1.14 0.023 11. BD ( 1) C 1- H 9 23. BD*( 1) O 2- C 3 2.27 0.89 0.040 11. BD ( 1) C 1- H 9 27. BD*( 1) C 4- C 5 1.54 1.04 0.036 11. BD ( 1) C 1- H 9 40. RY ( 1) O 2 0.60 1.58 0.028 11. BD ( 1) C 1- H 9 70. RY ( 1) C 5 0.78 1.74 0.033 12. BD ( 1) O 2- C 3 22. BD*( 1) C 1- H 9 1.95 1.27 0.044 12. BD ( 1) O 2- C 3 28. BD*( 1) C 4- H 7 2.09 1.27 0.046 12. BD ( 1) O 2- C 3 31. RY ( 2) C 1 1.92 1.78 0.052 12. BD ( 1) O 2- C 3 61. RY ( 2) C 4 0.58 1.52 0.026 13. BD ( 1) C 3- C 4 26. BD*( 1) C 3- H 8 1.43 1.09 0.035 13. BD ( 1) C 3- C 4 27. BD*( 1) C 4- C 5 1.07 1.13 0.031 13. BD ( 1) C 3- C 4 28. BD*( 1) C 4- H 7 1.47 1.10 0.036 13. BD ( 1) C 3- C 4 29. BD*( 1) C 5- H 6 2.91 1.10 0.050 13. BD ( 1) C 3- C 4 70. RY ( 1) C 5 1.14 1.83 0.041 14. BD ( 2) C 3- C 4 21. BD*( 2) C 1- C 5 16.40 0.30 0.063 14. BD ( 2) C 3- C 4 41. RY ( 2) O 2 0.86 1.36 0.030 14. BD ( 2) C 3- C 4 72. RY ( 3) C 5 1.05 1.84 0.039 15. BD ( 1) C 3- H 8 19. BD*( 1) C 1- O 2 2.27 0.89 0.040 15. BD ( 1) C 3- H 8 24. BD*( 1) C 3- C 4 0.60 1.14 0.023 15. BD ( 1) C 3- H 8 27. BD*( 1) C 4- C 5 1.54 1.04 0.036 15. BD ( 1) C 3- H 8 40. RY ( 1) O 2 0.60 1.58 0.028 15. BD ( 1) C 3- H 8 60. RY ( 1) C 4 0.78 1.74 0.033 16. BD ( 1) C 4- C 5 19. BD*( 1) C 1- O 2 2.28 0.92 0.041 16. BD ( 1) C 4- C 5 20. BD*( 1) C 1- C 5 1.18 1.17 0.033 16. BD ( 1) C 4- C 5 22. BD*( 1) C 1- H 9 4.19 1.04 0.059 16. BD ( 1) C 4- C 5 23. BD*( 1) O 2- C 3 2.28 0.92 0.041 16. BD ( 1) C 4- C 5 24. BD*( 1) C 3- C 4 1.18 1.17 0.033 16. BD ( 1) C 4- C 5 26. BD*( 1) C 3- H 8 4.19 1.04 0.059 16. BD ( 1) C 4- C 5 28. BD*( 1) C 4- H 7 0.84 1.04 0.026 16. BD ( 1) C 4- C 5 29. BD*( 1) C 5- H 6 0.84 1.04 0.026 16. BD ( 1) C 4- C 5 30. RY ( 1) C 1 1.00 1.58 0.035 16. BD ( 1) C 4- C 5 50. RY ( 1) C 3 1.00 1.58 0.035 17. BD ( 1) C 4- H 7 20. BD*( 1) C 1- C 5 1.20 1.11 0.033 17. BD ( 1) C 4- H 7 23. BD*( 1) O 2- C 3 2.74 0.87 0.044 17. BD ( 1) C 4- H 7 24. BD*( 1) C 3- C 4 0.76 1.11 0.026 17. BD ( 1) C 4- H 7 70. RY ( 1) C 5 0.82 1.72 0.034 18. BD ( 1) C 5- H 6 19. BD*( 1) C 1- O 2 2.74 0.87 0.044 18. BD ( 1) C 5- H 6 20. BD*( 1) C 1- C 5 0.76 1.11 0.026 18. BD ( 1) C 5- H 6 24. BD*( 1) C 3- C 4 1.20 1.11 0.033 18. BD ( 1) C 5- H 6 60. RY ( 1) C 4 0.82 1.72 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H4O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.23156 2. CR ( 1) O 2 2.00000 -19.21129 3. CR ( 1) C 3 2.00000 -10.23156 4. CR ( 1) C 4 2.00000 -10.18417 5. CR ( 1) C 5 2.00000 -10.18417 6. LP ( 1) O 2 1.97401 -0.49982 20(v),24(v),30(v),50(v) 22(v),26(v) 7. LP ( 2) O 2 1.69645 -0.32002 21(v),25(v),32(v),52(v) 41(g) 8. BD ( 1) C 1- O 2 1.99024 -0.77961 29(v),26(v),51(v),71(v) 9. BD ( 1) C 1- C 5 1.98837 -0.60727 28(v),29(g),22(g),60(v) 27(g) 10. BD ( 2) C 1- C 5 1.88300 -0.26300 25(v),62(v),41(v) 11. BD ( 1) C 1- H 9 1.98682 -0.52031 23(v),27(v),70(v),40(v) 20(g) 12. BD ( 1) O 2- C 3 1.99024 -0.77961 28(v),22(v),31(v),61(v) 13. BD ( 1) C 3- C 4 1.98837 -0.60727 29(v),28(g),26(g),70(v) 27(g) 14. BD ( 2) C 3- C 4 1.88300 -0.26300 21(v),72(v),41(v) 15. BD ( 1) C 3- H 8 1.98682 -0.52031 19(v),27(v),60(v),40(v) 24(g) 16. BD ( 1) C 4- C 5 1.97103 -0.55091 22(v),26(v),19(v),23(v) 20(g),24(g),30(v),50(v) 28(g),29(g) 17. BD ( 1) C 4- H 7 1.98442 -0.49650 23(v),20(v),70(v),24(g) 18. BD ( 1) C 5- H 6 1.98442 -0.49650 19(v),24(v),60(v),20(g) ------ non-Lewis ---------------------------------- 19. BD*( 1) C 1- O 2 0.01847 0.37058 20. BD*( 1) C 1- C 5 0.01273 0.61806 21. BD*( 2) C 1- C 5 0.26422 0.03659 22. BD*( 1) C 1- H 9 0.01400 0.48757 23. BD*( 1) O 2- C 3 0.01847 0.37058 24. BD*( 1) C 3- C 4 0.01273 0.61806 25. BD*( 2) C 3- C 4 0.26422 0.03659 26. BD*( 1) C 3- H 8 0.01400 0.48757 27. BD*( 1) C 4- C 5 0.01062 0.52457 28. BD*( 1) C 4- H 7 0.01162 0.49128 29. BD*( 1) C 5- H 6 0.01162 0.49128 30. RY ( 1) C 1 0.00438 1.02586 31. RY ( 2) C 1 0.00333 0.99991 32. RY ( 3) C 1 0.00165 1.18794 33. RY ( 4) C 1 0.00114 1.50949 34. RY ( 5) C 1 0.00050 1.43399 35. RY ( 6) C 1 0.00027 2.01112 36. RY ( 7) C 1 0.00005 4.07866 37. RY ( 8) C 1 0.00001 1.76548 38. RY ( 9) C 1 0.00000 2.25918 39. RY (10) C 1 0.00000 1.71081 40. RY ( 1) O 2 0.00222 1.06257 41. RY ( 2) O 2 0.00085 1.09584 42. RY ( 3) O 2 0.00065 1.91441 43. RY ( 4) O 2 0.00053 1.52202 44. RY ( 5) O 2 0.00014 1.85737 45. RY ( 6) O 2 0.00004 2.44277 46. RY ( 7) O 2 0.00000 2.70252 47. RY ( 8) O 2 0.00000 2.34299 48. RY ( 9) O 2 0.00000 1.76329 49. RY (10) O 2 0.00000 3.00431 50. RY ( 1) C 3 0.00438 1.02586 51. RY ( 2) C 3 0.00333 0.99991 52. RY ( 3) C 3 0.00165 1.18794 53. RY ( 4) C 3 0.00114 1.50949 54. RY ( 5) C 3 0.00050 1.43399 55. RY ( 6) C 3 0.00027 2.01112 56. RY ( 7) C 3 0.00005 4.07866 57. RY ( 8) C 3 0.00001 1.76548 58. RY ( 9) C 3 0.00000 2.25918 59. RY (10) C 3 0.00000 1.71081 60. RY ( 1) C 4 0.00341 1.22358 61. RY ( 2) C 4 0.00110 0.73732 62. RY ( 3) C 4 0.00074 1.58101 63. RY ( 4) C 4 0.00027 1.14038 64. RY ( 5) C 4 0.00014 1.79588 65. RY ( 6) C 4 0.00008 1.90316 66. RY ( 7) C 4 0.00003 2.18891 67. RY ( 8) C 4 0.00001 3.73272 68. RY ( 9) C 4 0.00000 2.30219 69. RY (10) C 4 0.00000 1.64210 70. RY ( 1) C 5 0.00341 1.22358 71. RY ( 2) C 5 0.00110 0.73732 72. RY ( 3) C 5 0.00074 1.58101 73. RY ( 4) C 5 0.00027 1.14038 74. RY ( 5) C 5 0.00014 1.79588 75. RY ( 6) C 5 0.00008 1.90316 76. RY ( 7) C 5 0.00003 2.18891 77. RY ( 8) C 5 0.00001 3.73272 78. RY ( 9) C 5 0.00000 2.30219 79. RY (10) C 5 0.00000 1.64210 80. RY ( 1) H 6 0.00034 0.55432 81. RY ( 1) H 7 0.00034 0.55432 82. RY ( 1) H 8 0.00038 0.53754 83. RY ( 1) H 9 0.00038 0.53754 ------------------------------- Total Lewis 35.30717 ( 98.0755%) Valence non-Lewis 0.65270 ( 1.8131%) Rydberg non-Lewis 0.04013 ( 0.1115%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 D 1 5 S 1 9 S 2 3 D 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.09142954 1 1 0 32 0 2.000 1.291 2 23/35 0.07704670 23 58 0 65 0 0.357 0.193 3 21/83 0.07103678 13 293 -14 0 0 0.145 0.058 QPNRT(21/83): D(0)=0.09142954; D(w)=0.07103678; dbmax=0.145; dbrms=0.058 Timing(sec): search=1.06; Gram matrix=0.06; minimize=0.01; other=0.15 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 2 0 0 0 1 2. O 1 2 1 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 4. C 0 0 2 0 1 0 1 0 0 5. C 2 0 0 1 0 1 0 0 0 6. H 0 0 0 0 1 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 39.09 2 16.45 C 1- O 2, ( C 1- C 5), ( C 3- C 4), C 4- C 5, ( O 2), C 3 3 16.45 ( C 1- C 5), O 2- C 3, ( C 3- C 4), C 4- C 5, C 1, ( O 2) 4 6.78 C 1- O 2, ( C 1- C 5), ( O 2), C 5 5 6.78 O 2- C 3, ( C 3- C 4), ( O 2), C 4 6 1.93 ( C 4- H 7), ( O 2), C 4, H 7 7 1.93 ( C 5- H 6), ( O 2), C 5, H 6 8 1.70 ( C 1- O 2), O 2- C 3, ( C 3- H 8), C 1 9 1.70 C 1- O 2, ( C 1- H 9), ( O 2- C 3), C 3 10 1.11 C 1- O 2, ( C 1- C 5), ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5 11 1.11 ( C 1- O 2), C 1- C 5, O 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4 12 0.88 ( C 1- O 2), O 2- C 3, ( C 3- H 8), H 8 13 0.88 C 1- O 2, ( C 1- H 9), ( O 2- C 3), H 9 14 0.84 C 3- C 4, ( C 3- H 8), ( C 4- C 5), H 8 15 0.84 C 1- C 5, ( C 1- H 9), ( C 4- C 5), H 9 16 0.45 ( C 3- C 4), ( C 4- C 5), C 3, C 4 17 0.45 ( C 1- C 5), ( C 4- C 5), C 1, C 5 18 0.26 C 3- C 4, ( C 3- H 8), ( C 4- C 5), C 5 19 0.26 C 1- C 5, ( C 1- H 9), ( C 4- C 5), C 4 others 0.12 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1860 1.2318 0.0000 0.0000 1.6103 0.0000 0.0000 0.0000 0.9632 c --- 0.6899 0.0000 0.0000 1.5704 0.0000 0.0000 0.0000 0.7421 i --- 0.5419 0.0000 0.0000 0.0399 0.0000 0.0000 0.0000 0.2211 2. O t 1.2318 1.4980 1.2318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6899 --- 0.6899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5419 --- 0.5419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.2318 0.1860 1.6103 0.0000 0.0000 0.0000 0.9632 0.0000 c 0.0000 0.6899 --- 1.5704 0.0000 0.0000 0.0000 0.7421 0.0000 i 0.0000 0.5419 --- 0.0399 0.0000 0.0000 0.0000 0.2211 0.0000 4. C t 0.0000 0.0000 1.6103 0.1053 1.2757 0.0000 0.9802 0.0000 0.0000 c 0.0000 0.0000 1.5704 --- 1.2756 0.0000 0.7353 0.0000 0.0000 i 0.0000 0.0000 0.0399 --- 0.0001 0.0000 0.2448 0.0000 0.0000 5. C t 1.6103 0.0000 0.0000 1.2757 0.1053 0.9802 0.0000 0.0000 0.0000 c 1.5704 0.0000 0.0000 1.2756 --- 0.7353 0.0000 0.0000 0.0000 i 0.0399 0.0000 0.0000 0.0001 --- 0.2448 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9802 0.0193 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7353 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2448 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9802 0.0000 0.0000 0.0193 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7353 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2448 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9632 0.0000 0.0000 0.0000 0.0000 0.0172 0.0000 c 0.0000 0.0000 0.7421 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2211 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 c 0.7421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8053 3.0023 0.8029 7.9825 2. O 2.4635 1.3798 1.0837 7.9230 3. C 3.8053 3.0023 0.8029 7.9825 4. C 3.8662 3.5814 0.2848 7.9430 5. C 3.8662 3.5814 0.2848 7.9430 6. H 0.9802 0.7353 0.2448 1.9988 7. H 0.9802 0.7353 0.2448 1.9988 8. H 0.9632 0.7421 0.2211 1.9608 9. H 0.9632 0.7421 0.2211 1.9608 $NRTSTR STR ! Wgt=39.09%; rhoNL=0.69283; D(0)=0.09143 LONE 2 2 END BOND S 1 2 D 1 5 S 1 9 S 2 3 D 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END END STR ! Wgt=16.45%; rhoNL=1.56541; D(0)=0.13738 LONE 2 1 3 1 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END STR ! Wgt=16.45%; rhoNL=1.56541; D(0)=0.13738 LONE 1 1 2 1 END BOND S 1 2 S 1 5 S 1 9 D 2 3 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END STR ! Wgt=6.78%; rhoNL=1.26581; D(0)=0.12354 LONE 2 1 5 1 END BOND D 1 2 S 1 5 S 1 9 S 2 3 D 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END END STR ! Wgt=6.78%; rhoNL=1.26581; D(0)=0.12354 LONE 2 1 4 1 END BOND S 1 2 D 1 5 S 1 9 D 2 3 S 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END END STR ! Wgt=1.93%; rhoNL=2.38552; D(0)=0.16957 LONE 2 1 4 1 7 1 END BOND S 1 2 D 1 5 S 1 9 S 2 3 D 3 4 S 3 8 S 4 5 S 5 6 END END STR ! Wgt=1.93%; rhoNL=2.38552; D(0)=0.16957 LONE 2 1 5 1 6 1 END BOND S 1 2 D 1 5 S 1 9 S 2 3 D 3 4 S 3 8 S 4 5 S 4 7 END END STR ! Wgt=1.70%; rhoNL=2.62347; D(0)=0.17782 LONE 1 1 2 2 END BOND D 1 5 S 1 9 D 2 3 D 3 4 S 4 5 S 4 7 S 5 6 END END STR ! Wgt=1.70%; rhoNL=2.62347; D(0)=0.17782 LONE 2 2 3 1 END BOND D 1 2 D 1 5 D 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END END STR ! Wgt=1.11%; rhoNL=3.19514; D(0)=0.19623 LONE 2 2 5 1 END BOND D 1 2 S 1 5 S 1 9 T 3 4 S 3 8 S 4 7 S 5 6 END END STR ! Wgt=1.11%; rhoNL=3.19514; D(0)=0.19623 LONE 2 2 4 1 END BOND T 1 5 S 1 9 D 2 3 S 3 4 S 3 8 S 4 7 S 5 6 END END $END NBO analysis completed in 1.54 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 51545003 words (393.26 MB) Maximum scratch memory used by G16NBO was 19104 words (0.15 MB) Opening RunExU unformatted file "/scratch/webmo-13362/592196/Gau-6883.EUF" Read unf file /scratch/webmo-13362/592196/Gau-6883.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H4O furan NAtoms= 9 NBasis= 83 NBsUse= 83 ICharg= 0 Multip= 1 NE= 36 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 NRI=1 N= 9 Recovered energy= -230.020584371 dipole= -0.000000000000 -0.000000000000 -0.248141693816 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C4H4O1\BESSELMAN\31-Mar-2021\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H4O furan\\0,1\C\O,1,1.36397469\C,2,1.36397469,1,106.7773567\C,3,1. 360700133,2,110.5214491,1,0.,0\C,1,1.360700133,2,110.5214491,3,0.,0\H, 5,1.081139867,1,126.5170806,2,180.,0\H,4,1.081139867,5,127.3930468,1,1 80.,0\H,3,1.079331744,4,133.8581371,5,180.,0\H,1,1.079331744,2,115.620 4138,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-230.0205844\RMS D=2.010e-09\Dipole=0.1991832,0.,-0.1479876\Quadrupole=0.9120804,-2.667 1174,1.755037,0.,1.398,0.\PG=C02V [C2(O1),SGV(C4H4)]\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 44.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 31 06:26:28 2021.