Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152755/Gau-30867.inp" -scrdir="/scratch/webmo-13362/152755/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; ----- C4H8O ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Variables: B1 1.47282 B2 1.44305 B3 1.09109 B4 1.09109 B5 1.51485 B6 1.09394 B7 1.09666 B8 1.09677 B9 1.51485 B10 1.09677 B11 1.09666 B12 1.09394 A1 58.91014 A2 119.88278 A3 119.88278 A4 119.73062 A5 110.80226 A6 110.41664 A7 110.93955 A8 119.73062 A9 110.93955 A10 110.41664 A11 110.80226 D1 103.62014 D2 -103.62014 D3 -102.30743 D4 25.6184 D5 145.38247 D6 -95.12021 D7 102.30743 D8 95.12021 D9 -145.38247 D10 -25.6184 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.472821 3 8 0 1.235769 0.000000 0.745165 4 1 0 -0.222774 0.919425 2.016434 5 1 0 -0.222774 -0.919425 2.016434 6 6 0 -0.280397 1.285217 -0.751251 7 1 0 -0.017786 2.155859 -0.143201 8 1 0 0.308655 1.324425 -1.675452 9 1 0 -1.340092 1.355998 -1.025021 10 6 0 -0.280397 -1.285217 -0.751251 11 1 0 -1.340092 -1.355998 -1.025021 12 1 0 0.308655 -1.324425 -1.675452 13 1 0 -0.017786 -2.155859 -0.143201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472821 0.000000 3 O 1.443051 1.434088 0.000000 4 H 2.227325 1.091094 2.142152 0.000000 5 H 2.227325 1.091094 2.142152 1.838850 0.000000 6 C 1.514854 2.583970 2.487932 2.792347 3.538904 7 H 2.160683 2.694359 2.647324 2.496960 3.763431 8 H 2.157895 3.429431 2.910847 3.751861 4.352850 9 H 2.164543 3.142259 3.406956 3.269471 3.959343 10 C 1.514854 2.583970 2.487932 3.538904 2.792347 11 H 2.164543 3.142259 3.406956 3.959343 3.269471 12 H 2.157895 3.429431 2.910847 4.352850 3.751861 13 H 2.160683 2.694359 2.647324 3.763431 2.496960 6 7 8 9 10 6 C 0.000000 7 H 1.093941 0.000000 8 H 1.096662 1.773595 0.000000 9 H 1.096774 1.779291 1.772688 0.000000 10 C 2.570434 3.504239 2.830435 2.859007 0.000000 11 H 2.859007 3.854768 3.213424 2.711996 1.096774 12 H 2.830435 3.816639 2.648850 3.213424 1.096662 13 H 3.504239 4.311718 3.816639 3.854768 1.093941 11 12 13 11 H 0.000000 12 H 1.772688 0.000000 13 H 1.779291 1.773595 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057064 0.131473 0.000000 2 6 0 -0.572077 -1.248369 0.000000 3 8 0 0.840123 -0.998771 0.000000 4 1 0 -0.970877 -1.679764 0.919425 5 1 0 -0.970877 -1.679764 -0.919425 6 6 0 -0.057064 0.933346 1.285217 7 1 0 -0.023653 0.271853 2.155859 8 1 0 0.817974 1.593224 1.324425 9 1 0 -0.954129 1.560385 1.355998 10 6 0 -0.057064 0.933346 -1.285217 11 1 0 -0.954129 1.560385 -1.355998 12 1 0 0.817974 1.593224 -1.324425 13 1 0 -0.023653 0.271853 -2.155859 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4705352 5.5043343 3.8988182 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 0.3047524880D+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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.2624875082 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 4.23D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=13218507. 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) = -232.429116671 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14619 -10.24468 -10.22988 -10.18179 -10.18178 Alpha occ. eigenvalues -- -1.05964 -0.76497 -0.69868 -0.65472 -0.55895 Alpha occ. eigenvalues -- -0.48613 -0.46647 -0.43955 -0.41106 -0.39426 Alpha occ. eigenvalues -- -0.38382 -0.35807 -0.35623 -0.28843 -0.25877 Alpha virt. eigenvalues -- 0.09212 0.10600 0.11958 0.14597 0.14679 Alpha virt. eigenvalues -- 0.15791 0.15881 0.18726 0.19092 0.20749 Alpha virt. eigenvalues -- 0.21643 0.28548 0.32056 0.48499 0.52127 Alpha virt. eigenvalues -- 0.52207 0.53883 0.56271 0.58167 0.63384 Alpha virt. eigenvalues -- 0.68865 0.71447 0.73496 0.77659 0.78696 Alpha virt. eigenvalues -- 0.81512 0.86883 0.89086 0.90306 0.91080 Alpha virt. eigenvalues -- 0.93518 0.94635 0.95994 0.96919 0.97506 Alpha virt. eigenvalues -- 1.04528 1.10880 1.22533 1.40705 1.40759 Alpha virt. eigenvalues -- 1.44083 1.48464 1.62634 1.65673 1.76026 Alpha virt. eigenvalues -- 1.76466 1.85041 1.85538 1.98645 2.01402 Alpha virt. eigenvalues -- 2.05329 2.12795 2.13677 2.20023 2.22148 Alpha virt. eigenvalues -- 2.22190 2.29401 2.33295 2.38709 2.38905 Alpha virt. eigenvalues -- 2.49939 2.58545 2.69344 2.80047 2.87029 Alpha virt. eigenvalues -- 2.95383 3.79603 4.15893 4.26743 4.27552 Alpha virt. eigenvalues -- 4.56594 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14619 -10.24468 -10.22988 -10.18179 -10.18178 1 1 C 1S 0.00001 0.99316 -0.01073 0.00000 -0.00281 2 2S 0.00025 0.04985 -0.00069 0.00000 -0.00035 3 2PX 0.00022 0.00044 0.00027 0.00000 -0.00004 4 2PY -0.00023 -0.00108 0.00021 0.00000 -0.00004 5 2PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 6 3S -0.00113 -0.02295 0.00444 0.00000 0.00493 7 3PX -0.00063 -0.00067 -0.00092 0.00000 0.00008 8 3PY 0.00052 0.00409 -0.00252 0.00000 0.00155 9 3PZ 0.00000 0.00000 0.00000 0.00426 0.00000 10 4XX 0.00013 -0.00863 -0.00001 0.00000 -0.00018 11 4YY 0.00013 -0.00836 -0.00039 0.00000 -0.00030 12 4ZZ 0.00006 -0.00860 -0.00004 0.00000 -0.00049 13 4XY -0.00011 0.00000 -0.00022 0.00000 0.00002 14 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00000 16 2 C 1S 0.00001 0.01046 0.99284 0.00000 0.00003 17 2S 0.00030 0.00014 0.04922 0.00000 -0.00034 18 2PX 0.00032 0.00005 0.00106 0.00000 -0.00003 19 2PY 0.00004 -0.00006 0.00041 0.00000 -0.00014 20 2PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 21 3S -0.00131 0.00783 -0.01488 0.00000 0.00086 22 3PX -0.00074 0.00121 -0.00101 0.00000 0.00024 23 3PY 0.00004 0.00301 -0.00155 0.00000 0.00045 24 3PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 25 4XX 0.00021 -0.00024 -0.00889 0.00000 -0.00010 26 4YY 0.00002 -0.00056 -0.00909 0.00000 -0.00005 27 4ZZ 0.00002 -0.00014 -0.00908 0.00000 -0.00009 28 4XY 0.00000 -0.00015 0.00030 0.00000 0.00006 29 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 31 3 O 1S 0.99284 -0.00013 -0.00006 0.00000 -0.00005 32 2S 0.02607 -0.00032 0.00004 0.00000 -0.00023 33 2PX -0.00102 -0.00006 0.00009 0.00000 0.00005 34 2PY 0.00034 -0.00020 0.00016 0.00000 -0.00009 35 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 36 3S 0.01090 0.00361 0.00099 0.00000 0.00037 37 3PX -0.00028 0.00046 0.00034 0.00000 -0.00007 38 3PY 0.00016 0.00175 -0.00101 0.00000 0.00024 39 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 40 4XX -0.00794 -0.00058 -0.00073 0.00000 -0.00016 41 4YY -0.00784 -0.00039 0.00002 0.00000 -0.00013 42 4ZZ -0.00778 -0.00008 0.00012 0.00000 -0.00015 43 4XY 0.00004 0.00030 -0.00001 0.00000 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 4 H 1S 0.00007 -0.00025 -0.00017 -0.00001 -0.00003 47 2S 0.00005 -0.00009 0.00228 0.00010 0.00001 48 5 H 1S 0.00007 -0.00025 -0.00017 0.00001 -0.00003 49 2S 0.00005 -0.00009 0.00228 -0.00010 0.00001 50 6 C 1S 0.00001 0.00174 -0.00013 0.70214 0.70205 51 2S 0.00008 -0.00025 -0.00020 0.03572 0.03527 52 2PX 0.00004 -0.00004 0.00003 -0.00001 -0.00001 53 2PY -0.00004 0.00011 0.00010 0.00010 -0.00005 54 2PZ -0.00002 0.00007 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0.00011 67 8 H 1S 0.03940 0.02410 0.00004 0.00247 0.00038 68 2S 0.03743 0.02225 0.00009 0.00244 0.00068 69 9 H 1S 0.04025 0.02038 0.00016 0.00288 0.00007 70 2S 0.03750 0.02063 0.00029 0.00292 0.00020 71 10 C 1S 0.00000 0.00000 0.00015 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 73 2PX -0.00055 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 -0.00029 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 -0.00571 0.00000 0.00000 76 3S 0.00000 0.00000 -0.01237 -0.00002 -0.00002 77 3PX -0.00275 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 -0.00096 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 -0.01065 -0.00003 -0.00013 80 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 81 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00060 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 86 11 H 1S -0.00012 -0.00004 -0.00006 0.00000 0.00000 87 2S 0.00007 -0.00014 0.00081 0.00000 0.00001 88 12 H 1S -0.00017 -0.00002 -0.00029 0.00000 0.00000 89 2S -0.00026 0.00015 -0.00139 0.00001 0.00002 90 13 H 1S 0.00000 0.00001 0.00015 0.00000 0.00000 91 2S 0.00000 0.00016 0.00258 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00129 62 4XY 0.00000 0.00162 63 4XZ 0.00000 0.00000 0.00020 64 4YZ 0.00000 0.00000 0.00000 0.00121 65 7 H 1S 0.00247 0.00000 0.00000 0.00381 0.21187 66 2S 0.00284 0.00000 0.00000 0.00076 0.10327 67 8 H 1S -0.00093 0.00376 0.00002 0.00000 -0.00040 68 2S -0.00240 0.00084 0.00001 0.00000 -0.00598 69 9 H 1S -0.00091 0.00358 0.00005 0.00001 -0.00040 70 2S -0.00229 0.00081 0.00001 0.00001 -0.00633 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 76 3S 0.00022 0.00000 0.00000 0.00000 0.00008 77 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 -0.00003 0.00001 79 3PZ 0.00060 0.00000 0.00000 0.00000 0.00015 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00003 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00006 0.00000 -0.00001 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00001 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.13258 67 8 H 1S -0.00577 0.21151 68 2S -0.01607 0.10636 0.14195 69 9 H 1S -0.00529 -0.00042 -0.00651 0.21170 70 2S -0.01340 -0.00677 -0.01881 0.10944 0.15114 71 10 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 72 2S 0.00010 0.00000 -0.00016 0.00000 0.00006 73 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 74 2PY 0.00001 0.00000 0.00010 0.00000 0.00000 75 2PZ 0.00036 -0.00001 -0.00041 0.00000 0.00003 76 3S 0.00164 -0.00025 -0.00160 -0.00006 0.00095 77 3PX 0.00000 -0.00017 -0.00026 -0.00012 0.00007 78 3PY 0.00016 -0.00002 0.00015 -0.00004 -0.00014 79 3PZ 0.00258 -0.00029 -0.00139 -0.00006 0.00081 80 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00002 0.00000 0.00001 82 4ZZ -0.00001 0.00000 -0.00006 0.00000 -0.00003 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00007 87 2S -0.00008 0.00000 -0.00009 0.00007 0.00070 88 12 H 1S 0.00000 0.00000 0.00030 0.00000 0.00000 89 2S -0.00007 0.00030 0.00372 -0.00001 -0.00009 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00018 0.00000 -0.00007 0.00000 -0.00008 71 72 73 74 75 71 10 C 1S 2.05095 72 2S -0.01173 0.30163 73 2PX 0.00000 0.00000 0.40408 74 2PY 0.00000 0.00000 0.00000 0.40418 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.39078 76 3S -0.03412 0.23549 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.10345 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.10856 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.10661 80 4XX -0.00148 0.00019 0.00000 0.00000 0.00000 81 4YY -0.00144 -0.00070 0.00000 0.00000 0.00000 82 4ZZ -0.00136 -0.00207 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00167 0.02692 0.06524 0.03140 0.00033 87 2S -0.00041 0.00837 0.04204 0.02058 0.00031 88 12 H 1S -0.00169 0.02767 0.06207 0.03456 0.00006 89 2S -0.00066 0.01157 0.03846 0.02127 0.00006 90 13 H 1S -0.00173 0.02842 0.00009 0.03667 0.06085 91 2S -0.00065 0.01155 0.00004 0.02068 0.03835 76 77 78 79 80 76 3S 0.31490 77 3PX 0.00000 0.08758 78 3PY 0.00000 0.00000 0.09228 79 3PZ 0.00000 0.00000 0.00000 0.09199 80 4XX 0.00035 0.00000 0.00000 0.00000 0.00114 81 4YY -0.00034 0.00000 0.00000 0.00000 0.00009 82 4ZZ -0.00101 0.00000 0.00000 0.00000 -0.00026 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.03275 0.04025 0.02038 0.00016 0.00288 87 2S 0.00095 0.03750 0.02063 0.00029 0.00292 88 12 H 1S 0.03362 0.03940 0.02410 0.00004 0.00247 89 2S 0.00836 0.03743 0.02225 0.00009 0.00244 90 13 H 1S 0.03371 -0.00001 0.02293 0.04145 -0.00081 91 2S 0.00376 0.00005 0.01973 0.04116 -0.00207 81 82 83 84 85 81 4YY 0.00035 82 4ZZ -0.00002 0.00129 83 4XY 0.00000 0.00000 0.00162 84 4XZ 0.00000 0.00000 0.00000 0.00020 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 86 11 H 1S 0.00007 -0.00091 0.00358 0.00005 0.00001 87 2S 0.00020 -0.00229 0.00081 0.00001 0.00001 88 12 H 1S 0.00038 -0.00093 0.00376 0.00002 0.00000 89 2S 0.00068 -0.00240 0.00084 0.00001 0.00000 90 13 H 1S 0.00017 0.00247 0.00000 0.00000 0.00381 91 2S 0.00011 0.00284 0.00000 0.00000 0.00076 86 87 88 89 90 86 11 H 1S 0.21170 87 2S 0.10944 0.15114 88 12 H 1S -0.00042 -0.00677 0.21151 89 2S -0.00651 -0.01881 0.10636 0.14195 90 13 H 1S -0.00040 -0.00633 -0.00040 -0.00598 0.21187 91 2S -0.00529 -0.01340 -0.00577 -0.01607 0.10327 91 91 2S 0.13258 Gross orbital populations: 1 1 1 C 1S 1.99228 2 2S 0.70578 3 2PX 0.62821 4 2PY 0.66259 5 2PZ 0.73650 6 3S 0.44596 7 3PX 0.20696 8 3PY 0.08880 9 3PZ 0.16279 10 4XX -0.01456 11 4YY 0.00872 12 4ZZ 0.00143 13 4XY 0.02099 14 4XZ 0.00768 15 4YZ 0.01939 16 2 C 1S 1.99175 17 2S 0.69721 18 2PX 0.58048 19 2PY 0.72765 20 2PZ 0.75694 21 3S 0.55801 22 3PX 0.17549 23 3PY 0.28992 24 3PZ 0.30080 25 4XX 0.00446 26 4YY -0.00331 27 4ZZ 0.01215 28 4XY 0.01105 29 4XZ 0.01666 30 4YZ 0.00863 31 3 O 1S 1.99281 32 2S 0.91629 33 2PX 0.82899 34 2PY 0.85893 35 2PZ 1.15763 36 3S 1.06823 37 3PX 0.43139 38 3PY 0.47646 39 3PZ 0.72289 40 4XX 0.00840 41 4YY -0.00027 42 4ZZ -0.01768 43 4XY 0.01156 44 4XZ 0.00523 45 4YZ 0.00232 46 4 H 1S 0.53464 47 2S 0.32279 48 5 H 1S 0.53464 49 2S 0.32279 50 6 C 1S 1.99188 51 2S 0.67993 52 2PX 0.71829 53 2PY 0.71881 54 2PZ 0.70071 55 3S 0.63357 56 3PX 0.35206 57 3PY 0.33981 58 3PZ 0.30727 59 4XX 0.00513 60 4YY -0.00068 61 4ZZ 0.00114 62 4XY 0.01159 63 4XZ 0.00165 64 4YZ 0.00962 65 7 H 1S 0.52589 66 2S 0.31641 67 8 H 1S 0.52496 68 2S 0.31969 69 9 H 1S 0.52519 70 2S 0.32736 71 10 C 1S 1.99188 72 2S 0.67993 73 2PX 0.71829 74 2PY 0.71881 75 2PZ 0.70071 76 3S 0.63357 77 3PX 0.35206 78 3PY 0.33981 79 3PZ 0.30727 80 4XX 0.00513 81 4YY -0.00068 82 4ZZ 0.00114 83 4XY 0.01159 84 4XZ 0.00165 85 4YZ 0.00962 86 11 H 1S 0.52519 87 2S 0.32736 88 12 H 1S 0.52496 89 2S 0.31969 90 13 H 1S 0.52589 91 2S 0.31641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.593972 0.349385 0.143849 -0.016457 -0.016457 0.390912 2 C 0.349385 4.980802 0.159083 0.357755 0.357755 -0.037071 3 O 0.143849 0.159083 8.290002 -0.029963 -0.029963 -0.037834 4 H -0.016457 0.357755 -0.029963 0.595524 -0.051876 -0.001675 5 H -0.016457 0.357755 -0.029963 -0.051876 0.595524 0.001785 6 C 0.390912 -0.037071 -0.037834 -0.001675 0.001785 5.144605 7 H -0.025029 -0.003143 0.001612 0.002319 0.000099 0.364354 8 H -0.029677 0.005293 -0.002092 0.000049 -0.000150 0.365924 9 H -0.026579 -0.003536 0.003403 -0.000219 0.000245 0.353348 10 C 0.390912 -0.037071 -0.037834 0.001785 -0.001675 -0.075826 11 H -0.026579 -0.003536 0.003403 0.000245 -0.000219 0.001479 12 H -0.029677 0.005293 -0.002092 -0.000150 0.000049 -0.004297 13 H -0.025029 -0.003143 0.001612 0.000099 0.002319 0.005077 7 8 9 10 11 12 1 C -0.025029 -0.029677 -0.026579 0.390912 -0.026579 -0.029677 2 C -0.003143 0.005293 -0.003536 -0.037071 -0.003536 0.005293 3 O 0.001612 -0.002092 0.003403 -0.037834 0.003403 -0.002092 4 H 0.002319 0.000049 -0.000219 0.001785 0.000245 -0.000150 5 H 0.000099 -0.000150 0.000245 -0.001675 -0.000219 0.000049 6 C 0.364354 0.365924 0.353348 -0.075826 0.001479 -0.004297 7 H 0.551007 -0.028229 -0.025434 0.005077 -0.000081 -0.000073 8 H -0.028229 0.566176 -0.032514 -0.004297 -0.000096 0.004328 9 H -0.025434 -0.032514 0.581708 0.001479 0.000829 -0.000096 10 C 0.005077 -0.004297 0.001479 5.144605 0.353348 0.365924 11 H -0.000081 -0.000096 0.000829 0.353348 0.581708 -0.032514 12 H -0.000073 0.004328 -0.000096 0.365924 -0.032514 0.566176 13 H -0.000185 -0.000073 -0.000081 0.364354 -0.025434 -0.028229 13 1 C -0.025029 2 C -0.003143 3 O 0.001612 4 H 0.000099 5 H 0.002319 6 C 0.005077 7 H -0.000185 8 H -0.000073 9 H -0.000081 10 C 0.364354 11 H -0.025434 12 H -0.028229 13 H 0.551007 Mulliken charges: 1 1 C 0.326457 2 C -0.127868 3 O -0.463185 4 H 0.142565 5 H 0.142565 6 C -0.470780 7 H 0.157706 8 H 0.155359 9 H 0.147448 10 C -0.470780 11 H 0.147448 12 H 0.155359 13 H 0.157706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326457 2 C 0.157262 3 O -0.463185 6 C -0.010267 10 C -0.010267 Electronic spatial extent (au): = 406.7422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7098 Y= 0.9762 Z= 0.0000 Tot= 1.9689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7578 YY= -31.0138 ZZ= -30.2114 XY= 2.6798 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4301 YY= 0.3139 ZZ= 1.1163 XY= 2.6798 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9090 YYY= -4.0910 ZZZ= 0.0000 XYY= -2.0394 XXY= 1.2659 XXZ= 0.0000 XZZ= 0.3775 YZZ= -2.9376 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.9186 YYYY= -233.8862 ZZZZ= -211.2381 XXXY= -0.3344 XXXZ= 0.0000 YYYX= 1.7242 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.0451 XXZZ= -50.1106 YYZZ= -74.1347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9474 N-N= 1.852624875082D+02 E-N=-9.111709353105D+02 KE= 2.302624909718D+02 Symmetry A' KE= 1.822704678031D+02 Symmetry A" KE= 4.799202316871D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.146186 29.031279 2 O -10.244683 15.889833 3 O -10.229877 15.883587 4 O -10.181788 15.882267 5 O -10.181779 15.880782 6 O -1.059640 2.302377 7 O -0.764967 1.526674 8 O -0.698677 1.338006 9 O -0.654720 1.740737 10 O -0.558952 1.619880 11 O -0.486135 1.123075 12 O -0.466469 1.342433 13 O -0.439554 1.110115 14 O -0.411062 1.361401 15 O -0.394264 1.019130 16 O -0.383819 1.097418 17 O -0.358072 1.743315 18 O -0.356232 1.268193 19 O -0.288435 1.702821 20 O -0.258771 2.267922 21 V 0.092117 0.910011 22 V 0.105996 1.609513 23 V 0.119582 1.407623 24 V 0.145975 1.415226 25 V 0.146786 0.979998 26 V 0.157913 1.176495 27 V 0.158807 1.201746 28 V 0.187263 0.970053 29 V 0.190923 1.410098 30 V 0.207492 1.049151 31 V 0.216432 1.886087 32 V 0.285482 1.373114 33 V 0.320558 1.515738 34 V 0.484987 1.914120 35 V 0.521275 1.905329 36 V 0.522066 2.212940 37 V 0.538835 2.457598 38 V 0.562714 1.939269 39 V 0.581667 1.967373 40 V 0.633837 2.263715 41 V 0.688654 2.304775 42 V 0.714473 2.268430 43 V 0.734955 2.342873 44 V 0.776589 2.316800 45 V 0.786963 2.458296 46 V 0.815122 2.586106 47 V 0.868829 2.481327 48 V 0.890860 2.296366 49 V 0.903063 2.542240 50 V 0.910798 2.652795 51 V 0.935180 2.671841 52 V 0.946351 2.667681 53 V 0.959943 2.525297 54 V 0.969192 2.413161 55 V 0.975062 2.719336 56 V 1.045283 2.856196 57 V 1.108801 2.895883 58 V 1.225325 2.417902 59 V 1.407051 2.560203 60 V 1.407595 2.568227 61 V 1.440831 2.509093 62 V 1.484635 2.914228 63 V 1.626339 2.836846 64 V 1.656729 2.818003 65 V 1.760261 3.047759 66 V 1.764663 2.947232 67 V 1.850407 3.245562 68 V 1.855384 3.270998 69 V 1.986449 3.265760 70 V 2.014019 3.438796 71 V 2.053288 3.539764 72 V 2.127946 3.541802 73 V 2.136773 3.393991 74 V 2.200232 3.541128 75 V 2.221485 3.549337 76 V 2.221902 3.598148 77 V 2.294014 3.844494 78 V 2.332949 3.643132 79 V 2.387094 3.850799 80 V 2.389046 3.714424 81 V 2.499389 4.048201 82 V 2.585454 3.908884 83 V 2.693444 4.428445 84 V 2.800473 4.417139 85 V 2.870290 4.658906 86 V 2.953831 4.446963 87 V 3.796026 10.395679 88 V 4.158925 10.245395 89 V 4.267432 10.207030 90 V 4.275524 10.290627 91 V 4.565943 10.450968 Total kinetic energy from orbitals= 2.302624909718D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/152755/Gau-30868.EIn" output file "/scratch/webmo-13362/152755/Gau-30868.EOu" message file "/scratch/webmo-13362/152755/Gau-30868.EMs" fchk file "/scratch/webmo-13362/152755/Gau-30868.EFC" mat. el file "/scratch/webmo-13362/152755/Gau-30868.EUF" Writing Wrt12E file "/scratch/webmo-13362/152755/Gau-30868.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4186 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H8O NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.24465 2 C 1 s Val( 2s) 0.89435 -0.13293 3 C 1 s Ryd( 3s) 0.00253 1.24383 4 C 1 s Ryd( 4s) 0.00010 4.46044 5 C 1 px Val( 2p) 0.89412 -0.07131 6 C 1 px Ryd( 3p) 0.00245 0.70939 7 C 1 py Val( 2p) 0.90373 -0.03160 8 C 1 py Ryd( 3p) 0.00502 0.81857 9 C 1 pz Val( 2p) 1.05896 -0.04936 10 C 1 pz Ryd( 3p) 0.00334 0.94311 11 C 1 dxy Ryd( 3d) 0.00208 2.25376 12 C 1 dxz Ryd( 3d) 0.00075 1.95235 13 C 1 dyz Ryd( 3d) 0.00170 2.30365 14 C 1 dx2y2 Ryd( 3d) 0.00130 2.14867 15 C 1 dz2 Ryd( 3d) 0.00144 2.28786 16 C 2 s Cor( 1s) 2.00000 -10.22985 17 C 2 s Val( 2s) 1.03919 -0.17875 18 C 2 s Ryd( 3s) 0.00159 1.12478 19 C 2 s Ryd( 4s) 0.00004 4.19654 20 C 2 px Val( 2p) 0.77092 -0.04751 21 C 2 px Ryd( 3p) 0.00325 0.55582 22 C 2 py Val( 2p) 1.08495 -0.06859 23 C 2 py Ryd( 3p) 0.00097 0.53367 24 C 2 pz Val( 2p) 1.22264 -0.07905 25 C 2 pz Ryd( 3p) 0.00313 0.88102 26 C 2 dxy Ryd( 3d) 0.00156 2.07208 27 C 2 dxz Ryd( 3d) 0.00210 2.00507 28 C 2 dyz Ryd( 3d) 0.00080 2.05127 29 C 2 dx2y2 Ryd( 3d) 0.00178 2.23386 30 C 2 dz2 Ryd( 3d) 0.00175 2.14214 31 O 3 s Cor( 1s) 2.00000 -19.14599 32 O 3 s Val( 2s) 1.71662 -0.70361 33 O 3 s Ryd( 3s) 0.00071 1.79159 34 O 3 s Ryd( 4s) 0.00001 3.67210 35 O 3 px Val( 2p) 1.45537 -0.27022 36 O 3 px Ryd( 3p) 0.00105 1.08068 37 O 3 py Val( 2p) 1.44330 -0.23997 38 O 3 py Ryd( 3p) 0.00145 1.17182 39 O 3 pz Val( 2p) 1.91977 -0.26948 40 O 3 pz Ryd( 3p) 0.00202 1.07073 41 O 3 dxy Ryd( 3d) 0.00339 2.26335 42 O 3 dxz Ryd( 3d) 0.00310 1.98867 43 O 3 dyz Ryd( 3d) 0.00048 2.06076 44 O 3 dx2y2 Ryd( 3d) 0.00330 2.23789 45 O 3 dz2 Ryd( 3d) 0.00177 2.14787 46 H 4 s Val( 1s) 0.79004 0.08754 47 H 4 s Ryd( 2s) 0.00135 0.62938 48 H 5 s Val( 1s) 0.79004 0.08754 49 H 5 s Ryd( 2s) 0.00135 0.62938 50 C 6 s Cor( 1s) 2.00000 -10.18176 51 C 6 s Val( 2s) 1.10620 -0.18503 52 C 6 s Ryd( 3s) 0.00027 1.29705 53 C 6 s Ryd( 4s) 0.00003 4.23208 54 C 6 px Val( 2p) 1.24217 -0.08586 55 C 6 px Ryd( 3p) 0.00116 0.66867 56 C 6 py Val( 2p) 1.20541 -0.07837 57 C 6 py Ryd( 3p) 0.00196 0.63169 58 C 6 pz Val( 2p) 1.13389 -0.06752 59 C 6 pz Ryd( 3p) 0.00130 0.58967 60 C 6 dxy Ryd( 3d) 0.00161 2.17310 61 C 6 dxz Ryd( 3d) 0.00014 1.80353 62 C 6 dyz Ryd( 3d) 0.00114 2.22662 63 C 6 dx2y2 Ryd( 3d) 0.00038 1.96097 64 C 6 dz2 Ryd( 3d) 0.00103 2.16334 65 H 7 s Val( 1s) 0.75576 0.10207 66 H 7 s Ryd( 2s) 0.00103 0.67076 67 H 8 s Val( 1s) 0.76048 0.09570 68 H 8 s Ryd( 2s) 0.00120 0.67029 69 H 9 s Val( 1s) 0.76311 0.08943 70 H 9 s Ryd( 2s) 0.00091 0.66535 71 C 10 s Cor( 1s) 2.00000 -10.18176 72 C 10 s Val( 2s) 1.10620 -0.18503 73 C 10 s Ryd( 3s) 0.00027 1.29705 74 C 10 s Ryd( 4s) 0.00003 4.23208 75 C 10 px Val( 2p) 1.24217 -0.08586 76 C 10 px Ryd( 3p) 0.00116 0.66867 77 C 10 py Val( 2p) 1.20541 -0.07837 78 C 10 py Ryd( 3p) 0.00196 0.63169 79 C 10 pz Val( 2p) 1.13389 -0.06752 80 C 10 pz Ryd( 3p) 0.00130 0.58967 81 C 10 dxy Ryd( 3d) 0.00161 2.17310 82 C 10 dxz Ryd( 3d) 0.00014 1.80353 83 C 10 dyz Ryd( 3d) 0.00114 2.22662 84 C 10 dx2y2 Ryd( 3d) 0.00038 1.96097 85 C 10 dz2 Ryd( 3d) 0.00103 2.16334 86 H 11 s Val( 1s) 0.76311 0.08943 87 H 11 s Ryd( 2s) 0.00091 0.66535 88 H 12 s Val( 1s) 0.76048 0.09570 89 H 12 s Ryd( 2s) 0.00120 0.67029 90 H 13 s Val( 1s) 0.75576 0.10207 91 H 13 s Ryd( 2s) 0.00103 0.67076 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.22813 2.00000 3.75117 0.02071 5.77187 C 2 -0.13466 2.00000 4.11770 0.01697 6.13466 O 3 -0.55234 2.00000 6.53506 0.01728 8.55234 H 4 0.20860 0.00000 0.79004 0.00135 0.79140 H 5 0.20860 0.00000 0.79004 0.00135 0.79140 C 6 -0.69668 2.00000 4.68767 0.00902 6.69668 H 7 0.24322 0.00000 0.75576 0.00103 0.75678 H 8 0.23833 0.00000 0.76048 0.00120 0.76167 H 9 0.23598 0.00000 0.76311 0.00091 0.76402 C 10 -0.69668 2.00000 4.68767 0.00902 6.69668 H 11 0.23598 0.00000 0.76311 0.00091 0.76402 H 12 0.23833 0.00000 0.76048 0.00120 0.76167 H 13 0.24322 0.00000 0.75576 0.00103 0.75678 ==================================================================== * Total * 0.00000 9.99999 29.91804 0.08197 40.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 29.91804 ( 99.7268% of 30) Natural Minimal Basis 39.91803 ( 99.7951% of 40) Natural Rydberg Basis 0.08197 ( 0.2049% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.89)2p( 2.86)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.04)2p( 3.08)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.72)2p( 4.82)3d( 0.01) H 4 1s( 0.79) H 5 1s( 0.79) C 6 [core]2s( 1.11)2p( 3.58) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.76) C 10 [core]2s( 1.11)2p( 3.58) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) 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 39.70576 0.29424 5 13 0 2 0 0 2 2 1.43 38.90501 1.09499 5 12 0 3 0 2 3 2 1.90 39.70576 0.29424 5 13 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 29.70577 ( 99.019% of 30) ================== ============================= Total Lewis 39.70576 ( 99.264% of 40) ----------------------------------------------------- Valence non-Lewis 0.24634 ( 0.616% of 40) Rydberg non-Lewis 0.04790 ( 0.120% of 40) ================== ============================= Total non-Lewis 0.29424 ( 0.736% of 40) ------------------------------------------------------- (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) C 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) O 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 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 10 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. (1.98894) LP ( 1) O 3 s( 65.29%)p 0.53( 34.67%)d 0.00( 0.04%) 0.0000 0.8080 0.0071 0.0004 0.5453 -0.0024 -0.2221 0.0010 0.0000 0.0000 0.0133 0.0000 0.0000 -0.0140 0.0071 7. (1.92341) LP ( 2) O 3 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0104 0.0000 -0.0396 0.0147 0.0000 0.0000 8. (1.97236) BD ( 1) C 1- C 2 ( 50.60%) 0.7113* C 1 s( 22.81%)p 3.38( 77.11%)d 0.00( 0.09%) 0.0000 0.4776 0.0029 0.0002 -0.6234 0.0027 -0.6184 0.0060 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0139 -0.0133 ( 49.40%) 0.7029* C 2 s( 24.76%)p 3.03( 75.13%)d 0.00( 0.11%) 0.0000 0.4976 -0.0031 -0.0035 -0.0717 -0.0008 0.8638 -0.0096 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0240 -0.0158 9. (1.97116) BD ( 1) C 1- O 3 ( 33.45%) 0.5783* C 1 s( 14.46%)p 5.90( 85.31%)d 0.02( 0.23%) 0.0000 0.3800 -0.0133 0.0024 0.7802 0.0195 -0.4939 -0.0098 0.0000 0.0000 -0.0398 0.0000 0.0000 -0.0048 -0.0266 ( 66.55%) 0.8158* O 3 s( 18.54%)p 4.38( 81.19%)d 0.01( 0.27%) 0.0000 0.4305 -0.0085 -0.0007 -0.2888 0.0191 0.8533 0.0078 0.0000 0.0000 -0.0446 0.0000 0.0000 -0.0026 -0.0261 10. (1.98780) BD ( 1) C 1- C 6 ( 50.77%) 0.7125* C 1 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) 0.0000 0.5600 0.0029 -0.0007 0.0010 0.0025 0.4314 -0.0012 0.7069 -0.0074 0.0024 -0.0001 0.0141 -0.0066 0.0155 ( 49.23%) 0.7017* C 6 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.06%) 0.0000 0.5368 -0.0062 -0.0039 -0.0038 0.0048 -0.4471 -0.0058 -0.7151 0.0005 0.0001 -0.0001 0.0188 -0.0056 0.0142 11. (1.98780) BD ( 1) C 1- C 10 ( 50.77%) 0.7125* C 1 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) 0.0000 0.5600 0.0029 -0.0007 0.0010 0.0025 0.4314 -0.0012 -0.7069 0.0074 0.0024 0.0001 -0.0141 -0.0066 0.0155 ( 49.23%) 0.7017* C 10 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.06%) 0.0000 0.5368 -0.0062 -0.0039 -0.0038 0.0048 -0.4471 -0.0058 0.7151 -0.0005 0.0001 0.0001 -0.0188 -0.0056 0.0142 12. (1.97639) BD ( 1) C 2- O 3 ( 34.17%) 0.5845* C 2 s( 15.27%)p 5.53( 84.50%)d 0.02( 0.23%) 0.0000 0.3901 -0.0227 0.0023 0.9063 0.0344 -0.1494 -0.0122 0.0000 0.0000 0.0124 0.0000 0.0000 0.0370 -0.0288 ( 65.83%) 0.8114* O 3 s( 16.16%)p 5.17( 83.57%)d 0.02( 0.27%) 0.0000 0.4017 -0.0143 -0.0012 -0.7845 0.0039 -0.4684 -0.0290 0.0000 0.0000 0.0080 0.0000 0.0000 0.0439 -0.0263 13. (1.99143) BD ( 1) C 2- H 4 ( 61.02%) 0.7812* C 2 s( 29.97%)p 2.33( 69.94%)d 0.00( 0.09%) 0.0000 0.5474 0.0051 0.0007 -0.2907 -0.0055 -0.3394 -0.0110 0.7066 -0.0177 0.0071 -0.0149 -0.0148 -0.0023 0.0208 ( 38.98%) 0.6243* H 4 s(100.00%) 1.0000 0.0045 14. (1.99143) BD ( 1) C 2- H 5 ( 61.02%) 0.7812* C 2 s( 29.97%)p 2.33( 69.94%)d 0.00( 0.09%) 0.0000 0.5474 0.0051 0.0007 -0.2907 -0.0055 -0.3394 -0.0110 -0.7066 0.0177 0.0071 0.0149 0.0148 -0.0023 0.0208 ( 38.98%) 0.6243* H 5 s(100.00%) 1.0000 0.0045 15. (1.98835) BD ( 1) C 6- H 7 ( 62.13%) 0.7883* C 6 s( 24.08%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4907 0.0009 0.0011 0.0229 0.0024 -0.5237 0.0157 0.6952 0.0054 -0.0009 0.0005 -0.0241 -0.0108 0.0115 ( 37.87%) 0.6154* H 7 s(100.00%) 1.0000 0.0005 16. (1.98636) BD ( 1) C 6- H 8 ( 61.98%) 0.7872* C 6 s( 23.55%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 0.4852 0.0016 0.0012 0.6968 -0.0036 0.5262 0.0011 0.0312 0.0156 0.0245 -0.0009 0.0004 0.0071 -0.0146 ( 38.02%) 0.6166* H 8 s(100.00%) 1.0000 0.0016 17. (1.98281) BD ( 1) C 6- H 9 ( 61.74%) 0.7858* C 6 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.09%) 0.0000 0.4850 0.0016 0.0012 -0.7160 0.0014 0.4977 0.0048 0.0563 0.0157 -0.0241 -0.0001 0.0009 0.0099 -0.0143 ( 38.26%) 0.6185* H 9 s(100.00%) 1.0000 0.0009 18. (1.98281) BD ( 1) C 10- H 11 ( 61.74%) 0.7858* C 10 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.09%) 0.0000 0.4850 0.0016 0.0012 -0.7160 0.0014 0.4977 0.0048 -0.0563 -0.0157 -0.0241 0.0001 -0.0009 0.0099 -0.0143 ( 38.26%) 0.6185* H 11 s(100.00%) 1.0000 0.0009 19. (1.98636) BD ( 1) C 10- H 12 ( 61.98%) 0.7872* C 10 s( 23.55%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 0.4852 0.0016 0.0012 0.6968 -0.0036 0.5262 0.0011 -0.0312 -0.0156 0.0245 0.0009 -0.0004 0.0071 -0.0146 ( 38.02%) 0.6166* H 12 s(100.00%) 1.0000 0.0016 20. (1.98835) BD ( 1) C 10- H 13 ( 62.13%) 0.7883* C 10 s( 24.08%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4907 0.0009 0.0011 0.0229 0.0024 -0.5237 0.0157 -0.6952 -0.0054 -0.0009 -0.0005 0.0241 -0.0108 0.0115 ( 37.87%) 0.6154* H 13 s(100.00%) 1.0000 0.0005 ---------------- non-Lewis ---------------------------------------------------- 21. (0.02995) BD*( 1) C 1- C 2 ( 49.40%) 0.7029* C 1 s( 22.81%)p 3.38( 77.11%)d 0.00( 0.09%) 0.0000 -0.4776 -0.0029 -0.0002 0.6234 -0.0027 0.6184 -0.0060 0.0000 0.0000 -0.0220 0.0000 0.0000 0.0139 0.0133 ( 50.60%) -0.7113* C 2 s( 24.76%)p 3.03( 75.13%)d 0.00( 0.11%) 0.0000 -0.4976 0.0031 0.0035 0.0717 0.0008 -0.8638 0.0096 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0240 0.0158 22. (0.05177) BD*( 1) C 1- O 3 ( 66.55%) 0.8158* C 1 s( 14.46%)p 5.90( 85.31%)d 0.02( 0.23%) 0.0000 0.3800 -0.0133 0.0024 0.7802 0.0195 -0.4939 -0.0098 0.0000 0.0000 -0.0398 0.0000 0.0000 -0.0048 -0.0266 ( 33.45%) -0.5783* O 3 s( 18.54%)p 4.38( 81.19%)d 0.01( 0.27%) 0.0000 0.4305 -0.0085 -0.0007 -0.2888 0.0191 0.8533 0.0078 0.0000 0.0000 -0.0446 0.0000 0.0000 -0.0026 -0.0261 23. (0.03030) BD*( 1) C 1- C 6 ( 49.23%) 0.7017* C 1 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) 0.0000 0.5600 0.0029 -0.0007 0.0010 0.0025 0.4314 -0.0012 0.7069 -0.0074 0.0024 -0.0001 0.0141 -0.0066 0.0155 ( 50.77%) -0.7125* C 6 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.06%) 0.0000 0.5368 -0.0062 -0.0039 -0.0038 0.0048 -0.4471 -0.0058 -0.7151 0.0005 0.0001 -0.0001 0.0188 -0.0056 0.0142 24. (0.03030) BD*( 1) C 1- C 10 ( 49.23%) 0.7017* C 1 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) 0.0000 0.5600 0.0029 -0.0007 0.0010 0.0025 0.4314 -0.0012 -0.7069 0.0074 0.0024 0.0001 -0.0141 -0.0066 0.0155 ( 50.77%) -0.7125* C 10 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.06%) 0.0000 0.5368 -0.0062 -0.0039 -0.0038 0.0048 -0.4471 -0.0058 0.7151 -0.0005 0.0001 0.0001 -0.0188 -0.0056 0.0142 25. (0.01818) BD*( 1) C 2- O 3 ( 65.83%) 0.8114* C 2 s( 15.27%)p 5.53( 84.50%)d 0.02( 0.23%) 0.0000 0.3901 -0.0227 0.0023 0.9063 0.0344 -0.1494 -0.0122 0.0000 0.0000 0.0124 0.0000 0.0000 0.0370 -0.0288 ( 34.17%) -0.5845* O 3 s( 16.16%)p 5.17( 83.57%)d 0.02( 0.27%) 0.0000 0.4017 -0.0143 -0.0012 -0.7845 0.0039 -0.4684 -0.0290 0.0000 0.0000 0.0080 0.0000 0.0000 0.0439 -0.0263 26. (0.02264) BD*( 1) C 2- H 4 ( 38.98%) 0.6243* C 2 s( 29.97%)p 2.33( 69.94%)d 0.00( 0.09%) 0.0000 -0.5474 -0.0051 -0.0007 0.2907 0.0055 0.3394 0.0110 -0.7066 0.0177 -0.0071 0.0149 0.0148 0.0023 -0.0208 ( 61.02%) -0.7812* H 4 s(100.00%) -1.0000 -0.0045 27. (0.02264) BD*( 1) C 2- H 5 ( 38.98%) 0.6243* C 2 s( 29.97%)p 2.33( 69.94%)d 0.00( 0.09%) 0.0000 -0.5474 -0.0051 -0.0007 0.2907 0.0055 0.3394 0.0110 0.7066 -0.0177 -0.0071 -0.0149 -0.0148 0.0023 -0.0208 ( 61.02%) -0.7812* H 5 s(100.00%) -1.0000 -0.0045 28. (0.00458) BD*( 1) C 6- H 7 ( 37.87%) 0.6154* C 6 s( 24.08%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4907 -0.0009 -0.0011 -0.0229 -0.0024 0.5237 -0.0157 -0.6952 -0.0054 0.0009 -0.0005 0.0241 0.0108 -0.0115 ( 62.13%) -0.7883* H 7 s(100.00%) -1.0000 -0.0005 29. (0.00833) BD*( 1) C 6- H 8 ( 38.02%) 0.6166* C 6 s( 23.55%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 -0.4852 -0.0016 -0.0012 -0.6968 0.0036 -0.5262 -0.0011 -0.0312 -0.0156 -0.0245 0.0009 -0.0004 -0.0071 0.0146 ( 61.98%) -0.7872* H 8 s(100.00%) -1.0000 -0.0016 30. (0.00737) BD*( 1) C 6- H 9 ( 38.26%) 0.6185* C 6 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.09%) 0.0000 -0.4850 -0.0016 -0.0012 0.7160 -0.0014 -0.4977 -0.0048 -0.0563 -0.0157 0.0241 0.0001 -0.0009 -0.0099 0.0143 ( 61.74%) -0.7858* H 9 s(100.00%) -1.0000 -0.0009 31. (0.00737) BD*( 1) C 10- H 11 ( 38.26%) 0.6185* C 10 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.09%) 0.0000 -0.4850 -0.0016 -0.0012 0.7160 -0.0014 -0.4977 -0.0048 0.0563 0.0157 0.0241 -0.0001 0.0009 -0.0099 0.0143 ( 61.74%) -0.7858* H 11 s(100.00%) -1.0000 -0.0009 32. (0.00833) BD*( 1) C 10- H 12 ( 38.02%) 0.6166* C 10 s( 23.55%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 -0.4852 -0.0016 -0.0012 -0.6968 0.0036 -0.5262 -0.0011 0.0312 0.0156 -0.0245 -0.0009 0.0004 -0.0071 0.0146 ( 61.98%) -0.7872* H 12 s(100.00%) -1.0000 -0.0016 33. (0.00458) BD*( 1) C 10- H 13 ( 37.87%) 0.6154* C 10 s( 24.08%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4907 -0.0009 -0.0011 -0.0229 -0.0024 0.5237 -0.0157 0.6952 0.0054 0.0009 0.0005 -0.0241 0.0108 -0.0115 ( 62.13%) -0.7883* H 13 s(100.00%) -1.0000 -0.0005 34. (0.00788) RY ( 1) C 1 s( 25.20%)p 2.74( 69.13%)d 0.22( 5.67%) 0.0000 0.0096 0.5015 0.0192 0.0161 -0.3613 -0.0062 0.7487 0.0000 0.0000 -0.0383 0.0000 0.0000 0.2292 -0.0516 35. (0.00342) RY ( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9493 0.0000 -0.2813 0.1401 0.0000 0.0000 36. (0.00182) RY ( 3) C 1 s( 0.28%)p99.99( 68.19%)d99.99( 31.53%) 0.0000 -0.0055 0.0402 -0.0339 0.0181 0.7530 0.0032 0.3385 0.0000 0.0000 0.5543 0.0000 0.0000 0.0774 -0.0458 37. (0.00178) RY ( 4) C 1 s( 0.00%)p 1.00( 6.20%)d15.14( 93.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.2481 0.0000 -0.3981 0.8829 0.0000 0.0000 38. (0.00111) RY ( 5) C 1 s( 20.91%)p 1.04( 21.71%)d 2.74( 57.37%) 0.0000 0.0094 0.4572 -0.0021 0.0082 0.0215 -0.0198 -0.4650 0.0000 0.0000 0.1585 0.0000 0.0000 0.6551 0.3456 39. (0.00068) RY ( 6) C 1 s( 6.84%)p 1.28( 8.77%)d12.34( 84.39%) 0.0000 0.0005 0.2534 -0.0648 -0.0268 0.2185 0.0309 -0.1957 0.0000 0.0000 -0.2965 0.0000 0.0000 0.1967 -0.8469 40. (0.00025) RY ( 7) C 1 s( 0.00%)p 1.00( 3.72%)d25.89( 96.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.1927 0.0000 0.8732 0.4477 0.0000 0.0000 41. (0.00014) RY ( 8) C 1 s( 22.91%)p 0.73( 16.79%)d 2.63( 60.30%) 0.0000 -0.0010 0.2924 0.3790 0.0311 -0.3306 0.0020 -0.2401 0.0000 0.0000 0.6253 0.0000 0.0000 -0.3681 -0.2766 42. (0.00011) RY ( 9) C 1 s( 77.59%)p 0.02( 1.31%)d 0.27( 21.10%) 0.0000 0.0073 -0.4311 0.7681 -0.0095 -0.0283 0.0060 0.1105 0.0000 0.0000 -0.0217 0.0000 0.0000 0.4457 -0.1089 43. (0.00000) RY (10) C 1 s( 46.28%)p 0.31( 14.45%)d 0.85( 39.27%) 44. (0.00415) RY ( 1) C 2 s( 22.65%)p 2.59( 58.69%)d 0.82( 18.66%) 0.0000 0.0100 0.4750 0.0281 0.0363 -0.7133 0.0040 -0.2770 0.0000 0.0000 -0.4305 0.0000 0.0000 0.0339 0.0093 45. (0.00279) RY ( 2) C 2 s( 0.00%)p 1.00( 79.78%)d 0.25( 20.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 0.8925 0.0000 0.3058 0.3297 0.0000 0.0000 46. (0.00178) RY ( 3) C 2 s( 0.00%)p 1.00( 13.51%)d 6.40( 86.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 -0.3673 0.0000 0.9194 0.1401 0.0000 0.0000 47. (0.00064) RY ( 4) C 2 s( 13.13%)p 5.01( 65.73%)d 1.61( 21.15%) 0.0000 -0.0062 0.3391 -0.1274 -0.0291 0.6228 0.0009 -0.5182 0.0000 0.0000 -0.3310 0.0000 0.0000 0.1328 -0.2903 48. (0.00033) RY ( 5) C 2 s( 30.76%)p 0.03( 0.85%)d 2.22( 68.39%) 0.0000 -0.0141 0.5533 0.0359 -0.0027 -0.0298 0.0066 -0.0870 0.0000 0.0000 0.7464 0.0000 0.0000 0.3545 0.0336 49. (0.00006) RY ( 6) C 2 s( 5.75%)p 8.49( 48.86%)d 7.89( 45.39%) 50. (0.00001) RY ( 7) C 2 s( 0.00%)p 1.00( 6.80%)d13.70( 93.20%) 51. (0.00001) RY ( 8) C 2 s( 7.53%)p 0.52( 3.91%)d11.76( 88.56%) 52. (0.00000) RY ( 9) C 2 s( 55.26%)p 0.29( 16.25%)d 0.52( 28.50%) 53. (0.00000) RY (10) C 2 s( 64.95%)p 0.09( 6.12%)d 0.45( 28.92%) 54. (0.00191) RY ( 1) O 3 s( 0.00%)p 1.00( 94.80%)d 0.05( 5.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9736 0.0000 -0.1977 0.1137 0.0000 0.0000 55. (0.00103) RY ( 2) O 3 s( 2.23%)p28.92( 64.53%)d14.89( 33.23%) 0.0000 -0.0018 0.1191 -0.0901 -0.0169 0.7998 -0.0027 -0.0733 0.0000 0.0000 0.3622 0.0000 0.0000 -0.4478 0.0239 56. (0.00032) RY ( 3) O 3 s( 52.78%)p 0.86( 45.32%)d 0.04( 1.90%) 0.0000 -0.0014 0.7242 -0.0574 0.0003 -0.2151 0.0211 -0.6376 0.0000 0.0000 0.1015 0.0000 0.0000 0.0014 -0.0931 57. (0.00020) RY ( 4) O 3 s( 39.72%)p 1.40( 55.68%)d 0.12( 4.60%) 0.0000 0.0043 0.6301 -0.0130 -0.0183 0.0028 -0.0154 0.7458 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0404 -0.2106 58. (0.00003) RY ( 5) O 3 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 59. (0.00001) RY ( 6) O 3 s( 14.64%)p 0.88( 12.87%)d 4.95( 72.49%) 60. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 4.47%)d21.37( 95.53%) 61. (0.00000) RY ( 8) O 3 s( 6.76%)p 2.77( 18.70%)d11.03( 74.54%) 62. (0.00000) RY ( 9) O 3 s( 80.19%)p 0.02( 1.39%)d 0.23( 18.42%) 63. (0.00000) RY (10) O 3 s( 3.69%)p 0.56( 2.07%)d25.55( 94.24%) 64. (0.00137) RY ( 1) H 4 s(100.00%) -0.0045 1.0000 65. (0.00137) RY ( 1) H 5 s(100.00%) -0.0045 1.0000 66. (0.00219) RY ( 1) C 6 s( 0.04%)p99.99( 93.39%)d99.99( 6.57%) 0.0000 0.0024 0.0168 0.0081 0.0037 -0.0345 0.0131 0.8423 -0.0144 -0.4721 -0.0590 -0.0080 -0.1405 0.0664 0.1950 67. (0.00128) RY ( 2) C 6 s( 0.94%)p90.64( 85.53%)d14.33( 13.53%) 0.0000 -0.0021 0.0955 -0.0175 0.0117 0.9246 0.0065 -0.0148 0.0015 -0.0074 -0.2511 -0.2469 -0.0050 0.0274 0.1023 68. (0.00047) RY ( 3) C 6 s( 42.65%)p 1.08( 46.05%)d 0.27( 11.31%) 0.0000 -0.0122 0.6506 -0.0546 -0.0062 0.0494 -0.0099 0.3392 -0.0069 0.5854 0.2252 0.1975 0.1211 0.0828 0.0428 69. (0.00018) RY ( 4) C 6 s( 0.65%)p33.01( 21.36%)d99.99( 77.99%) 0.0000 0.0076 0.0615 -0.0513 -0.0223 0.2151 0.0171 -0.2479 0.0036 -0.3242 0.6462 0.3823 -0.1383 -0.0317 0.4427 70. (0.00004) RY ( 5) C 6 s( 52.08%)p 0.62( 32.28%)d 0.30( 15.64%) 71. (0.00001) RY ( 6) C 6 s( 0.91%)p11.79( 10.68%)d97.57( 88.41%) 72. (0.00001) RY ( 7) C 6 s( 6.48%)p 0.23( 1.49%)d14.19( 92.02%) 73. (0.00000) RY ( 8) C 6 s( 5.82%)p 0.24( 1.42%)d15.93( 92.76%) 74. (0.00000) RY ( 9) C 6 s( 12.64%)p 0.38( 4.82%)d 6.53( 82.54%) 75. (0.00000) RY (10) C 6 s( 77.83%)p 0.04( 3.25%)d 0.24( 18.92%) 76. (0.00103) RY ( 1) H 7 s(100.00%) -0.0005 1.0000 77. (0.00120) RY ( 1) H 8 s(100.00%) -0.0016 1.0000 78. (0.00091) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 79. (0.00219) RY ( 1) C 10 s( 0.04%)p99.99( 93.39%)d99.99( 6.57%) 0.0000 0.0024 0.0168 0.0081 0.0037 -0.0345 0.0131 0.8423 0.0144 0.4721 -0.0590 0.0080 0.1405 0.0664 0.1950 80. (0.00128) RY ( 2) C 10 s( 0.94%)p90.64( 85.53%)d14.33( 13.53%) 0.0000 -0.0021 0.0955 -0.0175 0.0117 0.9246 0.0065 -0.0148 -0.0015 0.0074 -0.2511 0.2469 0.0050 0.0274 0.1023 81. (0.00047) RY ( 3) C 10 s( 42.65%)p 1.08( 46.05%)d 0.27( 11.31%) 0.0000 -0.0122 0.6506 -0.0546 -0.0062 0.0494 -0.0099 0.3392 0.0069 -0.5854 0.2252 -0.1975 -0.1211 0.0828 0.0428 82. (0.00018) RY ( 4) C 10 s( 0.65%)p33.01( 21.36%)d99.99( 77.99%) 0.0000 0.0076 0.0615 -0.0513 -0.0223 0.2151 0.0171 -0.2479 -0.0036 0.3242 0.6462 -0.3823 0.1383 -0.0317 0.4427 83. (0.00004) RY ( 5) C 10 s( 52.08%)p 0.62( 32.28%)d 0.30( 15.64%) 84. (0.00001) RY ( 6) C 10 s( 0.91%)p11.79( 10.68%)d97.57( 88.41%) 85. (0.00001) RY ( 7) C 10 s( 6.48%)p 0.23( 1.49%)d14.19( 92.02%) 86. (0.00000) RY ( 8) C 10 s( 5.82%)p 0.24( 1.42%)d15.93( 92.76%) 87. (0.00000) RY ( 9) C 10 s( 12.64%)p 0.38( 4.82%)d 6.53( 82.54%) 88. (0.00000) RY (10) C 10 s( 77.83%)p 0.04( 3.25%)d 0.24( 18.92%) 89. (0.00091) RY ( 1) H 11 s(100.00%) -0.0009 1.0000 90. (0.00120) RY ( 1) H 12 s(100.00%) -0.0016 1.0000 91. (0.00103) RY ( 1) H 13 s(100.00%) -0.0005 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 3 -- -- 90.0 338.2 -- -- -- -- 7. LP ( 2) O 3 -- -- 0.5 160.5 -- -- -- -- 8. BD ( 1) C 1- C 2 90.0 249.5 90.0 228.3 21.2 90.0 91.1 21.6 9. BD ( 1) C 1- O 3 90.0 308.4 90.0 323.6 15.2 90.0 110.4 18.0 10. BD ( 1) C 1- C 6 32.0 90.0 30.8 89.7 1.2 -- -- -- 11. BD ( 1) C 1- C 10 148.0 90.0 149.2 89.7 1.2 -- -- -- 12. BD ( 1) C 2- O 3 90.0 10.0 90.0 354.6 15.4 90.0 209.4 19.3 13. BD ( 1) C 2- H 4 32.6 227.2 31.5 229.0 1.4 -- -- -- 14. BD ( 1) C 2- H 5 147.4 227.2 148.5 229.0 1.4 -- -- -- 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 3 34. RY ( 1) C 1 4.53 1.62 0.076 6. LP ( 1) O 3 44. RY ( 1) C 2 1.95 1.48 0.048 7. LP ( 2) O 3 23. BD*( 1) C 1- C 6 5.54 0.67 0.055 7. LP ( 2) O 3 24. BD*( 1) C 1- C 10 5.54 0.67 0.055 7. LP ( 2) O 3 26. BD*( 1) C 2- H 4 5.35 0.73 0.056 7. LP ( 2) O 3 27. BD*( 1) C 2- H 5 5.35 0.73 0.056 7. LP ( 2) O 3 30. BD*( 1) C 6- H 9 0.58 0.72 0.018 7. LP ( 2) O 3 31. BD*( 1) C 10- H 11 0.58 0.72 0.018 7. LP ( 2) O 3 37. RY ( 4) C 1 1.10 2.49 0.047 7. LP ( 2) O 3 46. RY ( 3) C 2 1.44 2.08 0.049 8. BD ( 1) C 1- C 2 22. BD*( 1) C 1- O 3 0.64 0.77 0.020 8. BD ( 1) C 1- C 2 23. BD*( 1) C 1- C 6 0.54 0.91 0.020 8. BD ( 1) C 1- C 2 24. BD*( 1) C 1- C 10 0.54 0.91 0.020 8. BD ( 1) C 1- C 2 25. BD*( 1) C 2- O 3 1.40 0.77 0.029 8. BD ( 1) C 1- C 2 29. BD*( 1) C 6- H 8 1.69 0.96 0.036 8. BD ( 1) C 1- C 2 32. BD*( 1) C 10- H 12 1.69 0.96 0.036 8. BD ( 1) C 1- C 2 55. RY ( 2) O 3 0.94 1.78 0.037 8. BD ( 1) C 1- C 2 67. RY ( 2) C 6 0.51 1.40 0.024 8. BD ( 1) C 1- C 2 80. RY ( 2) C 10 0.51 1.40 0.024 9. BD ( 1) C 1- O 3 21. BD*( 1) C 1- C 2 2.39 0.99 0.043 9. BD ( 1) C 1- O 3 25. BD*( 1) C 2- O 3 4.85 0.87 0.058 9. BD ( 1) C 1- O 3 26. BD*( 1) C 2- H 4 1.80 1.07 0.039 9. BD ( 1) C 1- O 3 27. BD*( 1) C 2- H 5 1.80 1.07 0.039 9. BD ( 1) C 1- O 3 30. BD*( 1) C 6- H 9 1.35 1.06 0.034 9. BD ( 1) C 1- O 3 31. BD*( 1) C 10- H 11 1.35 1.06 0.034 9. BD ( 1) C 1- O 3 44. RY ( 1) C 2 0.92 1.51 0.033 10. BD ( 1) C 1- C 6 21. BD*( 1) C 1- C 2 0.56 0.92 0.020 10. BD ( 1) C 1- C 6 25. BD*( 1) C 2- O 3 0.61 0.80 0.020 10. BD ( 1) C 1- C 6 27. BD*( 1) C 2- H 5 1.00 1.00 0.028 10. BD ( 1) C 1- C 6 33. BD*( 1) C 10- H 13 1.15 1.00 0.030 10. BD ( 1) C 1- C 6 45. RY ( 2) C 2 0.76 1.79 0.033 10. BD ( 1) C 1- C 6 79. RY ( 1) C 10 0.75 1.34 0.028 11. BD ( 1) C 1- C 10 21. BD*( 1) C 1- C 2 0.56 0.92 0.020 11. BD ( 1) C 1- C 10 25. BD*( 1) C 2- O 3 0.61 0.80 0.020 11. BD ( 1) C 1- C 10 26. BD*( 1) C 2- H 4 1.00 1.00 0.028 11. BD ( 1) C 1- C 10 28. BD*( 1) C 6- H 7 1.15 1.00 0.030 11. BD ( 1) C 1- C 10 45. RY ( 2) C 2 0.76 1.79 0.033 11. BD ( 1) C 1- C 10 66. RY ( 1) C 6 0.75 1.34 0.028 12. BD ( 1) C 2- O 3 21. BD*( 1) C 1- C 2 4.29 0.97 0.058 12. BD ( 1) C 2- O 3 22. BD*( 1) C 1- O 3 5.13 0.86 0.059 12. BD ( 1) C 2- O 3 23. BD*( 1) C 1- C 6 2.32 1.00 0.043 12. BD ( 1) C 2- O 3 24. BD*( 1) C 1- C 10 2.32 1.00 0.043 12. BD ( 1) C 2- O 3 38. RY ( 5) C 1 0.57 2.18 0.031 13. BD ( 1) C 2- H 4 22. BD*( 1) C 1- O 3 0.74 0.76 0.021 13. BD ( 1) C 2- H 4 24. BD*( 1) C 1- C 10 2.38 0.90 0.041 13. BD ( 1) C 2- H 4 35. RY ( 2) C 1 0.72 1.52 0.029 14. BD ( 1) C 2- H 5 22. BD*( 1) C 1- O 3 0.74 0.76 0.021 14. BD ( 1) C 2- H 5 23. BD*( 1) C 1- C 6 2.38 0.90 0.041 14. BD ( 1) C 2- H 5 35. RY ( 2) C 1 0.72 1.52 0.029 15. BD ( 1) C 6- H 7 22. BD*( 1) C 1- O 3 0.66 0.73 0.020 15. BD ( 1) C 6- H 7 24. BD*( 1) C 1- C 10 3.39 0.87 0.048 16. BD ( 1) C 6- H 8 21. BD*( 1) C 1- C 2 3.81 0.84 0.051 16. BD ( 1) C 6- H 8 22. BD*( 1) C 1- O 3 0.53 0.73 0.017 17. BD ( 1) C 6- H 9 22. BD*( 1) C 1- O 3 5.30 0.73 0.056 18. BD ( 1) C 10- H 11 22. BD*( 1) C 1- O 3 5.30 0.73 0.056 19. BD ( 1) C 10- H 12 21. BD*( 1) C 1- C 2 3.81 0.84 0.051 19. BD ( 1) C 10- H 12 22. BD*( 1) C 1- O 3 0.53 0.73 0.017 20. BD ( 1) C 10- H 13 22. BD*( 1) C 1- O 3 0.66 0.73 0.020 20. BD ( 1) C 10- H 13 23. BD*( 1) C 1- C 6 3.39 0.87 0.048 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.24465 2. CR ( 1) C 2 2.00000 -10.22985 3. CR ( 1) O 3 2.00000 -19.14599 4. CR ( 1) C 6 2.00000 -10.18176 5. CR ( 1) C 10 2.00000 -10.18176 6. LP ( 1) O 3 1.98894 -0.58484 34(v),44(v) 7. LP ( 2) O 3 1.92341 -0.27159 23(v),24(v),26(v),27(v) 46(v),37(v),30(r),31(r) 8. BD ( 1) C 1- C 2 1.97236 -0.50977 29(v),32(v),25(g),55(v) 22(g),23(g),24(g),67(v) 80(v) 9. BD ( 1) C 1- O 3 1.97116 -0.61245 25(g),21(g),26(v),27(v) 30(v),31(v),44(v) 10. BD ( 1) C 1- C 6 1.98780 -0.54133 33(v),27(v),45(v),79(v) 25(v),21(g) 11. BD ( 1) C 1- C 10 1.98780 -0.54133 28(v),26(v),45(v),66(v) 25(v),21(g) 12. BD ( 1) C 2- O 3 1.97639 -0.59863 22(g),21(g),23(v),24(v) 38(v) 13. BD ( 1) C 2- H 4 1.99143 -0.49691 24(v),22(v),35(v) 14. BD ( 1) C 2- H 5 1.99143 -0.49691 23(v),22(v),35(v) 15. BD ( 1) C 6- H 7 1.98835 -0.46700 24(v),22(v) 16. BD ( 1) C 6- H 8 1.98636 -0.46584 21(v),22(v) 17. BD ( 1) C 6- H 9 1.98281 -0.46880 22(v) 18. BD ( 1) C 10- H 11 1.98281 -0.46880 22(v) 19. BD ( 1) C 10- H 12 1.98636 -0.46584 21(v),22(v) 20. BD ( 1) C 10- H 13 1.98835 -0.46700 23(v),22(v) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- C 2 0.02995 0.37563 22. BD*( 1) C 1- O 3 0.05177 0.26131 23. BD*( 1) C 1- C 6 0.03030 0.40113 24. BD*( 1) C 1- C 10 0.03030 0.40113 25. BD*( 1) C 2- O 3 0.01818 0.26071 26. BD*( 1) C 2- H 4 0.02264 0.45884 27. BD*( 1) C 2- H 5 0.02264 0.45884 28. BD*( 1) C 6- H 7 0.00458 0.45614 29. BD*( 1) C 6- H 8 0.00833 0.44806 30. BD*( 1) C 6- H 9 0.00737 0.44428 31. BD*( 1) C 10- H 11 0.00737 0.44428 32. BD*( 1) C 10- H 12 0.00833 0.44806 33. BD*( 1) C 10- H 13 0.00458 0.45614 34. RY ( 1) C 1 0.00788 1.03034 35. RY ( 2) C 1 0.00342 1.02480 36. RY ( 3) C 1 0.00182 1.21709 37. RY ( 4) C 1 0.00178 2.21651 38. RY ( 5) C 1 0.00111 1.57939 39. RY ( 6) C 1 0.00068 2.00899 40. RY ( 7) C 1 0.00025 1.95689 41. RY ( 8) C 1 0.00014 2.26076 42. RY ( 9) C 1 0.00011 3.36353 43. RY (10) C 1 0.00000 2.44925 44. RY ( 1) C 2 0.00415 0.89913 45. RY ( 2) C 2 0.00279 1.25255 46. RY ( 3) C 2 0.00178 1.81199 47. RY ( 4) C 2 0.00064 0.92346 48. RY ( 5) C 2 0.00033 1.89913 49. RY ( 6) C 2 0.00006 1.35815 50. RY ( 7) C 2 0.00001 1.86787 51. RY ( 8) C 2 0.00001 2.25082 52. RY ( 9) C 2 0.00000 2.31444 53. RY (10) C 2 0.00000 3.19108 54. RY ( 1) O 3 0.00191 1.06284 55. RY ( 2) O 3 0.00103 1.26637 56. RY ( 3) O 3 0.00032 1.56445 57. RY ( 4) O 3 0.00020 1.48822 58. RY ( 5) O 3 0.00003 2.05792 59. RY ( 6) O 3 0.00001 1.95218 60. RY ( 7) O 3 0.00000 2.00151 61. RY ( 8) O 3 0.00000 2.15091 62. RY ( 9) O 3 0.00000 3.55929 63. RY (10) O 3 0.00000 2.38090 64. RY ( 1) H 4 0.00137 0.62682 65. RY ( 1) H 5 0.00137 0.62682 66. RY ( 1) C 6 0.00219 0.79557 67. RY ( 2) C 6 0.00128 0.88568 68. RY ( 3) C 6 0.00047 1.07096 69. RY ( 4) C 6 0.00018 1.76088 70. RY ( 5) C 6 0.00004 1.54986 71. RY ( 6) C 6 0.00001 1.88902 72. RY ( 7) C 6 0.00001 2.01583 73. RY ( 8) C 6 0.00000 2.07691 74. RY ( 9) C 6 0.00000 2.09919 75. RY (10) C 6 0.00000 3.58644 76. RY ( 1) H 7 0.00103 0.67048 77. RY ( 1) H 8 0.00120 0.66934 78. RY ( 1) H 9 0.00091 0.66485 79. RY ( 1) C 10 0.00219 0.79557 80. RY ( 2) C 10 0.00128 0.88568 81. RY ( 3) C 10 0.00047 1.07096 82. RY ( 4) C 10 0.00018 1.76088 83. RY ( 5) C 10 0.00004 1.54986 84. RY ( 6) C 10 0.00001 1.88902 85. RY ( 7) C 10 0.00001 2.01583 86. RY ( 8) C 10 0.00000 2.07691 87. RY ( 9) C 10 0.00000 2.09919 88. RY (10) C 10 0.00000 3.58644 89. RY ( 1) H 11 0.00091 0.66485 90. RY ( 1) H 12 0.00120 0.66934 91. RY ( 1) H 13 0.00103 0.67048 ------------------------------- Total Lewis 39.70576 ( 99.2644%) Valence non-Lewis 0.24634 ( 0.6159%) Rydberg non-Lewis 0.04790 ( 0.1198%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 END BOND S 1 2 S 1 3 S 1 6 S 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1891286 words of 99962857 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.29424, f(w)=0.85763 converged after 52 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.29424 0.01368 0.85763 0.88965 0.88965 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 1 0 0 1 0 0 0 1 0 0 0 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 3. O 1 1 2 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 1 1 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 10. C 1 0 0 0 0 0 0 0 0 0 1 1 1 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 86.78 2 (2) 1.49 C 1- C 2, ( C 1- O 3), ( C 2- O 3), O 3 3 1.18 C 2- O 3, ( C 2- H 4), ( O 3), H 4 4 1.18 C 2- O 3, ( C 2- H 5), ( O 3), H 5 5 0.81 ( C 1- O 3), C 1- C 6, ( C 6- H 9), O 3 6 0.81 ( C 1- O 3), C 1- C 10, ( C 10- H 11), O 3 7 0.70 C 1- O 3, ( C 1- C 6), ( O 3), C 6 8 0.70 C 1- O 3, ( C 1- C 10), ( O 3), C 10 9 0.67 ( C 1- C 2), C 1- C 6, ( C 6- H 8), C 2 10 0.67 ( C 1- C 2), C 1- C 10, ( C 10- H 12), C 2 11 0.53 ( C 1- C 2), C 1- O 3, ( C 2- O 3), C 2 12 0.51 C 1- C 6, ( C 1- C 10), ( C 6- H 7), C 10 13 0.51 ( C 1- C 6), C 1- C 10, ( C 10- H 13), C 6 14 0.45 ( C 1- C 2), C 1- C 6, ( C 6- H 8), H 8 15 0.45 ( C 1- C 2), C 1- C 10, ( C 10- H 12), H 12 16 0.42 ( C 1- C 6), C 1- C 10, ( C 10- H 13), H 13 17 0.42 C 1- C 6, ( C 1- C 10), ( C 6- H 7), H 7 18 0.39 ( C 1- O 3), C 1- C 6, ( C 6- H 9), H 9 19 0.39 ( C 1- O 3), C 1- C 10, ( C 10- H 11), H 11 20 0.36 C 1- C 2, ( C 1- C 10), ( C 2- H 4), C 10 21 0.36 C 1- C 2, ( C 1- C 6), ( C 2- H 5), C 6 22-30 0.19 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0009 0.9941 0.9790 0.0000 0.0000 1.0124 0.0000 0.0000 0.0000 c --- 0.9599 0.6420 0.0000 0.0000 0.9651 0.0000 0.0000 0.0000 i --- 0.0342 0.3371 0.0000 0.0000 0.0474 0.0000 0.0000 0.0000 2. C t 0.9941 0.0188 1.0041 0.9843 0.9843 0.0000 0.0000 0.0000 0.0000 c 0.9599 --- 0.6694 0.7673 0.7673 0.0000 0.0000 0.0000 0.0000 i 0.0342 --- 0.3347 0.2170 0.2170 0.0000 0.0000 0.0000 0.0000 3. O t 0.9790 1.0041 1.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6420 0.6694 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3371 0.3347 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9843 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7673 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2170 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9843 0.0000 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7673 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2170 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 1.0124 0.0000 0.0000 0.0000 0.0000 0.0159 0.9907 0.9888 0.9879 c 0.9651 0.0000 0.0000 0.0000 0.0000 --- 0.7503 0.7520 0.7559 i 0.0474 0.0000 0.0000 0.0000 0.0000 --- 0.2404 0.2368 0.2320 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9907 0.0042 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7503 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2404 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9888 0.0000 0.0045 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7520 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9879 0.0000 0.0000 0.0039 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2320 0.0000 0.0000 --- 10. C t 1.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 1.0124 0.0000 0.0000 0.0000 c 0.9651 0.0000 0.0000 0.0000 i 0.0474 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. C t 0.0159 0.9879 0.9888 0.9907 c --- 0.7559 0.7520 0.7503 i --- 0.2320 0.2368 0.2404 11. H t 0.9879 0.0039 0.0000 0.0000 c 0.7559 --- 0.0000 0.0000 i 0.2320 --- 0.0000 0.0000 12. H t 0.9888 0.0000 0.0045 0.0000 c 0.7520 0.0000 --- 0.0000 i 0.2368 0.0000 --- 0.0000 13. H t 0.9907 0.0000 0.0000 0.0042 c 0.7503 0.0000 0.0000 --- i 0.2404 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9980 3.5320 0.4660 2. C 3.9667 3.1639 0.8029 3. O 1.9831 1.3113 0.6718 4. H 0.9843 0.7673 0.2170 5. H 0.9843 0.7673 0.2170 6. C 3.9799 3.2232 0.7567 7. H 0.9907 0.7503 0.2404 8. H 0.9888 0.7520 0.2368 9. H 0.9879 0.7559 0.2320 10. C 3.9799 3.2232 0.7567 11. H 0.9879 0.7559 0.2320 12. H 0.9888 0.7520 0.2368 13. H 0.9907 0.7503 0.2404 $NRTSTR STR ! Wgt = 86.78% LONE 3 2 END BOND S 1 2 S 1 3 S 1 6 S 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END $END Maximum scratch memory used by NBO was 2038970 words Maximum scratch memory used by G09NBO was 50531 words Read Unf file /scratch/webmo-13362/152755/Gau-30868.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H8O NAtoms= 13 NBasis= 91 NBsUse= 91 ICharg= 0 Multip= 1 NE= 40 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -232.429116671 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C4H8O1\BESSELMAN\03-Sep-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C4H8O\\0,1\C\C,1,1.472821216\O,1,1.443050939,2,58.91013891\H,2,1.09109 3679,1,119.8827828,3,103.6201409,0\H,2,1.091093679,1,119.8827828,3,-10 3.6201409,0\C,1,1.514854133,2,119.7306213,3,-102.3074315,0\H,6,1.09394 0938,1,110.802261,2,25.61839777,0\H,6,1.096662092,1,110.4166436,2,145. 3824666,0\H,6,1.096774121,1,110.939549,2,-95.12020871,0\C,1,1.51485413 3,2,119.7306213,3,102.3074315,0\H,10,1.096774121,1,110.939549,2,95.120 20871,0\H,10,1.096662092,1,110.4166436,2,-145.3824666,0\H,10,1.0939409 38,1,110.802261,2,-25.61839777,0\\Version=EM64L-G09RevD.01\State=1-A'\ HF=-232.4291167\RMSD=5.961e-09\Dipole=-0.7645211,0.,-0.1245849\Quadrup ole=-2.2101362,0.8299238,1.3802124,0.,-1.080368,0.\PG=CS [SG(C2O1),X(C 2H8)]\\@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 29.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 3 15:57:39 2017.