Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153582/Gau-31052.inp" -scrdir="/scratch/webmo-13362/153582/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31053. 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: ES64L-G09RevD.01 24-Apr-2013 13-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; -------------- C3H4O acrolein -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.33796 B2 1.47509 B3 1.21537 B4 1.114 B5 1.08766 B6 1.0887 B7 1.08591 A1 121.15127 A2 124.25931 A3 114.57967 A4 122.38351 A5 121.07147 A6 122.37271 D1 180. D2 0. D3 180. D4 0. D5 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.337958 3 6 0 1.262387 0.000000 2.101020 4 8 0 1.328283 0.000000 3.314601 5 1 0 2.182997 0.000000 1.473750 6 1 0 -0.918505 0.000000 1.920488 7 1 0 0.932498 0.000000 -0.561885 8 1 0 -0.917138 0.000000 -0.581421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337958 0.000000 3 C 2.451103 1.475088 0.000000 4 O 3.570843 2.381482 1.215369 0.000000 5 H 2.633897 2.187216 1.113997 2.029598 0.000000 6 H 2.128832 1.087655 2.188351 2.644165 3.133511 7 H 1.088700 2.116355 2.683261 3.896639 2.389050 8 H 1.085906 2.127242 3.456272 4.496766 3.719485 6 7 8 6 H 0.000000 7 H 3.096513 0.000000 8 H 2.501910 1.849739 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208315 1.293567 0.000000 2 6 0 0.000000 0.719018 0.000000 3 6 0 -0.147027 -0.748724 -0.000000 4 8 0 -1.214720 -1.329374 -0.000000 5 1 0 0.814793 -1.310767 0.000000 6 1 0 -0.920512 1.298372 -0.000000 7 1 0 2.116191 0.692711 0.000000 8 1 0 1.339559 2.371513 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9798993 4.6283144 4.2211291 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 0.3047524880D+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 0.5484671660D+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 **** 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 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 **** There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8235594076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 68 RedAO= T EigKep= 5.69D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4285840. 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) = -191.911973529 A.U. after 14 cycles NFock= 14 Conv=0.69D-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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14804 -10.27789 -10.22165 -10.21122 -1.04243 Alpha occ. eigenvalues -- -0.80379 -0.64953 -0.57496 -0.47820 -0.47585 Alpha occ. eigenvalues -- -0.41910 -0.39771 -0.39552 -0.29346 -0.25714 Alpha virt. eigenvalues -- -0.06503 0.05780 0.10615 0.11075 0.15250 Alpha virt. eigenvalues -- 0.18584 0.26333 0.31100 0.35298 0.50369 Alpha virt. eigenvalues -- 0.51126 0.55759 0.58216 0.61520 0.63341 Alpha virt. eigenvalues -- 0.66059 0.68091 0.80474 0.82022 0.85178 Alpha virt. eigenvalues -- 0.86490 0.90658 0.94579 0.98519 1.05236 Alpha virt. eigenvalues -- 1.08659 1.14615 1.27289 1.32703 1.43494 Alpha virt. eigenvalues -- 1.54379 1.55674 1.65181 1.75572 1.78786 Alpha virt. eigenvalues -- 1.84252 1.89747 1.98661 2.04287 2.12951 Alpha virt. eigenvalues -- 2.15854 2.29447 2.40787 2.41552 2.58885 Alpha virt. eigenvalues -- 2.61194 2.86384 2.92762 3.00250 3.85128 Alpha virt. eigenvalues -- 4.05661 4.15020 4.37706 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14804 -10.27789 -10.22165 -10.21122 -1.04243 1 1 C 1S 0.00002 -0.00005 0.99188 -0.04078 -0.00372 2 2S 0.00012 -0.00025 0.04919 -0.00257 0.00948 3 2PX -0.00004 0.00002 -0.00003 0.00036 -0.00426 4 2PY -0.00009 0.00015 -0.00006 0.00019 -0.00533 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00007 -0.01271 0.00590 0.01149 7 3PX 0.00004 -0.00014 0.00076 -0.00160 -0.00468 8 3PY 0.00061 -0.00071 0.00050 -0.00170 0.01180 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 0.00008 -0.00926 0.00001 0.00000 11 4YY -0.00000 0.00002 -0.00941 0.00017 0.00018 12 4ZZ 0.00007 -0.00014 -0.00978 0.00027 0.00018 13 4XY -0.00002 0.00004 0.00013 -0.00005 0.00027 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00215 0.04029 0.99193 -0.01969 17 2S -0.00001 -0.00008 0.00150 0.04966 0.03584 18 2PX 0.00005 -0.00007 -0.00038 0.00027 -0.00847 19 2PY -0.00003 0.00033 -0.00017 -0.00011 -0.02685 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00054 0.00327 0.00384 -0.01584 0.02110 22 3PX -0.00069 0.00059 0.00148 -0.00179 -0.01722 23 3PY -0.00017 -0.00164 0.00090 0.00145 -0.01327 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00005 -0.00022 -0.00067 -0.00914 -0.00033 26 4YY -0.00000 -0.00056 -0.00064 -0.00934 0.00728 27 4ZZ -0.00002 -0.00018 -0.00052 -0.00964 -0.00233 28 4XY -0.00006 -0.00006 -0.00003 0.00014 0.00276 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.99282 -0.00011 -0.00243 -0.11879 32 2S 0.00052 0.04876 -0.00019 -0.00040 0.23105 33 2PX 0.00000 -0.00078 -0.00002 -0.00000 -0.16202 34 2PY 0.00005 -0.00032 -0.00001 -0.00027 -0.08232 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00348 -0.00869 0.00002 0.00522 0.07025 37 3PX 0.00312 -0.00295 0.00060 0.00022 0.03746 38 3PY 0.00097 -0.00207 0.00021 0.00215 0.00050 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00073 -0.00866 -0.00003 -0.00014 0.01497 41 4YY -0.00024 -0.00916 0.00004 -0.00051 -0.00963 42 4ZZ -0.00001 -0.00972 -0.00006 -0.00013 -0.01962 43 4XY -0.00043 0.00056 0.00003 0.00001 0.01927 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.99275 -0.00013 -0.00004 0.00002 -0.19485 47 2S 0.02566 0.00043 -0.00017 0.00006 0.42506 48 2PX 0.00104 -0.00003 -0.00001 0.00001 0.14263 49 2PY 0.00056 -0.00004 -0.00001 0.00003 0.07916 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01403 -0.00318 0.00094 -0.00064 0.39898 52 3PX 0.00145 -0.00189 0.00018 -0.00009 0.04770 53 3PY 0.00090 -0.00087 0.00021 -0.00035 0.03020 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00771 -0.00021 -0.00011 0.00011 0.00529 56 4YY -0.00799 0.00017 -0.00007 0.00010 -0.00568 57 4ZZ -0.00815 0.00043 -0.00012 0.00001 -0.00605 58 4XY 0.00029 -0.00029 0.00003 -0.00002 0.01066 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00006 -0.00022 -0.00006 -0.00012 0.02767 62 2S -0.00053 0.00239 -0.00020 -0.00013 -0.01609 63 6 H 1S -0.00004 -0.00003 -0.00010 -0.00035 0.00717 64 2S -0.00032 0.00037 0.00000 0.00163 -0.00204 65 7 H 1S 0.00010 -0.00012 -0.00032 -0.00013 0.00297 66 2S 0.00003 -0.00005 0.00220 -0.00053 0.00362 67 8 H 1S -0.00004 0.00005 -0.00035 -0.00001 -0.00009 68 2S -0.00033 0.00052 0.00210 0.00013 -0.00743 6 7 8 9 10 O O O O O Eigenvalues -- -0.80379 -0.64953 -0.57496 -0.47820 -0.47585 1 1 C 1S -0.14464 -0.13358 0.04438 -0.00810 -0.00631 2 2S 0.27950 0.26754 -0.08917 0.01539 0.01551 3 2PX -0.08785 0.05148 -0.16719 0.26055 0.19217 4 2PY -0.05184 0.06688 0.03589 -0.14740 0.30966 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.21959 0.24853 -0.09814 0.04960 0.00367 7 3PX -0.00637 0.02655 -0.05332 0.08928 0.07562 8 3PY -0.01412 0.02936 0.02004 -0.05949 0.12730 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00655 -0.00107 0.00450 0.00329 -0.00670 11 4YY 0.00207 0.00538 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2S 0.71460 18 2PX 0.77648 19 2PY 0.73704 20 2PZ 0.55714 21 3S 0.53155 22 3PX 0.16384 23 3PY 0.20656 24 3PZ 0.41208 25 4XX 0.00980 26 4YY 0.00347 27 4ZZ -0.02396 28 4XY 0.01211 29 4XZ 0.00413 30 4YZ 0.00216 31 3 C 1S 1.99196 32 2S 0.73369 33 2PX 0.74881 34 2PY 0.74578 35 2PZ 0.46943 36 3S 0.45074 37 3PX 0.12875 38 3PY 0.15490 39 3PZ 0.29686 40 4XX 0.02300 41 4YY 0.00734 42 4ZZ -0.02712 43 4XY 0.02850 44 4XZ 0.01006 45 4YZ 0.00684 46 4 O 1S 1.99261 47 2S 0.91465 48 2PX 0.98152 49 2PY 1.10125 50 2PZ 0.77628 51 3S 1.02100 52 3PX 0.46882 53 3PY 0.63014 54 3PZ 0.51783 55 4XX -0.00278 56 4YY -0.01104 57 4ZZ -0.00695 58 4XY 0.00806 59 4XZ 0.00833 60 4YZ 0.00257 61 5 H 1S 0.53517 62 2S 0.36261 63 6 H 1S 0.52703 64 2S 0.31425 65 7 H 1S 0.52644 66 2S 0.31047 67 8 H 1S 0.52675 68 2S 0.30437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088869 0.534637 -0.006930 0.004329 0.010920 -0.044048 2 C 0.534637 5.105572 0.352176 -0.061510 -0.125938 0.354675 3 C -0.006930 0.352176 4.577426 0.539045 0.345214 -0.031861 4 O 0.004329 -0.061510 0.539045 7.973356 -0.054461 0.001535 5 H 0.010920 -0.125938 0.345214 -0.054461 0.706944 0.005565 6 H -0.044048 0.354675 -0.031861 0.001535 0.005565 0.555833 7 H 0.370847 -0.042519 -0.008292 0.000084 0.009763 0.005010 8 H 0.363641 -0.018247 0.002725 -0.000073 -0.000234 -0.005433 7 8 1 C 0.370847 0.363641 2 C -0.042519 -0.018247 3 C -0.008292 0.002725 4 O 0.000084 -0.000073 5 H 0.009763 -0.000234 6 H 0.005010 -0.005433 7 H 0.540329 -0.038306 8 H -0.038306 0.527041 Mulliken charges: 1 1 C -0.322265 2 C -0.098846 3 C 0.230495 4 O -0.402305 5 H 0.102226 6 H 0.158724 7 H 0.163084 8 H 0.168886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009706 2 C 0.059878 3 C 0.332721 4 O -0.402305 Electronic spatial extent (au): = 298.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3783 Y= 2.0805 Z= -0.0000 Tot= 3.1599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0582 YY= -23.6785 ZZ= -24.3131 XY= -2.4885 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0416 YY= 0.3381 ZZ= -0.2965 XY= -2.4885 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3320 YYY= 4.9458 ZZZ= -0.0000 XYY= 4.5676 XXY= 4.2516 XXZ= 0.0000 XZZ= -2.7257 YZZ= -3.3763 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.5569 YYYY= -195.7107 ZZZZ= -22.6239 XXXY= -59.2156 XXXZ= -0.0000 YYYX= -56.8507 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.2590 XXZZ= -29.3339 YYZZ= -39.1266 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -19.3964 N-N= 1.028235594076D+02 E-N=-6.530235352863D+02 KE= 1.901317927441D+02 Symmetry A' KE= 1.843398472450D+02 Symmetry A" KE= 5.791945499048D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148040 29.028814 2 O -10.277892 15.883224 3 O -10.221646 15.878851 4 O -10.211218 15.879604 5 O -1.042428 2.676225 6 O -0.803786 1.590986 7 O -0.649531 1.627050 8 O -0.574959 1.248792 9 O -0.478202 1.260504 10 O -0.475846 1.601258 11 O -0.419099 2.050258 12 O -0.397711 1.580487 13 O -0.395523 1.231348 14 O -0.293455 1.315485 15 O -0.257139 2.213010 16 V -0.065031 1.636994 17 V 0.057803 1.639789 18 V 0.106146 1.033949 19 V 0.110749 0.942060 20 V 0.152498 1.206439 21 V 0.185840 1.170965 22 V 0.263326 1.448788 23 V 0.311001 1.685064 24 V 0.352985 1.598044 25 V 0.503687 1.992462 26 V 0.511262 1.974556 27 V 0.557588 1.721004 28 V 0.582156 2.051266 29 V 0.615196 1.827815 30 V 0.633413 2.196514 31 V 0.660590 2.350685 32 V 0.680910 3.235093 33 V 0.804737 2.420924 34 V 0.820224 2.776844 35 V 0.851781 2.701810 36 V 0.864896 2.628786 37 V 0.906583 2.662628 38 V 0.945787 2.330634 39 V 0.985189 3.498534 40 V 1.052357 2.887930 41 V 1.086593 2.180791 42 V 1.146154 2.591312 43 V 1.272890 2.430225 44 V 1.327033 2.503253 45 V 1.434937 2.635523 46 V 1.543789 2.756973 47 V 1.556744 2.728321 48 V 1.651814 2.800969 49 V 1.755719 2.890028 50 V 1.787859 3.296109 51 V 1.842521 2.933000 52 V 1.897468 3.297260 53 V 1.986612 3.303043 54 V 2.042874 3.570373 55 V 2.129506 3.338469 56 V 2.158544 3.716838 57 V 2.294475 3.969246 58 V 2.407866 3.683065 59 V 2.415524 3.989593 60 V 2.588848 3.828684 61 V 2.611937 4.449869 62 V 2.863838 4.554617 63 V 2.927617 4.821050 64 V 3.002496 4.971295 65 V 3.851284 10.384733 66 V 4.056613 10.169965 67 V 4.150203 10.244070 68 V 4.377059 10.065552 Total kinetic energy from orbitals= 1.901317927441D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/153582/Gau-31053.EIn" output file "/scratch/webmo-13362/153582/Gau-31053.EOu" message file "/scratch/webmo-13362/153582/Gau-31053.EMs" fchk file "/scratch/webmo-13362/153582/Gau-31053.EFC" mat. el file "/scratch/webmo-13362/153582/Gau-31053.EUF" Writing Wrt12E file "/scratch/webmo-13362/153582/Gau-31053.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 2346 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 1996-2017 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: C3H4O acrolein NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.22160 2 C 1 s Val( 2s) 1.07449 -0.17675 3 C 1 s Ryd( 3s) 0.00064 1.23539 4 C 1 s Ryd( 4s) 0.00001 3.77135 5 C 1 px Val( 2p) 1.14316 -0.04480 6 C 1 px Ryd( 3p) 0.00241 0.58510 7 C 1 py Val( 2p) 1.20620 -0.06882 8 C 1 py Ryd( 3p) 0.00361 0.86045 9 C 1 pz Val( 2p) 0.91789 -0.13783 10 C 1 pz Ryd( 3p) 0.00106 0.55224 11 C 1 dxy Ryd( 3d) 0.00116 2.24340 12 C 1 dxz Ryd( 3d) 0.00057 1.84252 13 C 1 dyz Ryd( 3d) 0.00017 1.69228 14 C 1 dx2y2 Ryd( 3d) 0.00116 2.23877 15 C 1 dz2 Ryd( 3d) 0.00097 2.07973 16 C 2 s Cor( 1s) 2.00000 -10.21121 17 C 2 s Val( 2s) 1.03106 -0.15064 18 C 2 s Ryd( 3s) 0.00174 0.93616 19 C 2 s Ryd( 4s) 0.00011 4.21585 20 C 2 px Val( 2p) 1.18145 -0.04871 21 C 2 px Ryd( 3p) 0.00527 0.92151 22 C 2 py Val( 2p) 1.10226 -0.05033 23 C 2 py Ryd( 3p) 0.00434 0.79537 24 C 2 pz Val( 2p) 1.00052 -0.12673 25 C 2 pz Ryd( 3p) 0.00082 0.59611 26 C 2 dxy Ryd( 3d) 0.00097 2.33454 27 C 2 dxz Ryd( 3d) 0.00069 1.84343 28 C 2 dyz Ryd( 3d) 0.00015 1.83346 29 C 2 dx2y2 Ryd( 3d) 0.00104 2.32754 30 C 2 dz2 Ryd( 3d) 0.00077 2.17110 31 C 3 s Cor( 1s) 2.00000 -10.27786 32 C 3 s Val( 2s) 0.94633 -0.15256 33 C 3 s Ryd( 3s) 0.00668 1.10266 34 C 3 s Ryd( 4s) 0.00013 3.72632 35 C 3 px Val( 2p) 0.92761 -0.00045 36 C 3 px Ryd( 3p) 0.01233 0.86994 37 C 3 py Val( 2p) 0.97985 -0.01494 38 C 3 py Ryd( 3p) 0.00504 0.63783 39 C 3 pz Val( 2p) 0.74923 -0.12544 40 C 3 pz Ryd( 3p) 0.00076 0.54891 41 C 3 dxy Ryd( 3d) 0.00225 2.39156 42 C 3 dxz Ryd( 3d) 0.00137 1.97007 43 C 3 dyz Ryd( 3d) 0.00072 1.88349 44 C 3 dx2y2 Ryd( 3d) 0.00310 2.37279 45 C 3 dz2 Ryd( 3d) 0.00054 2.17859 46 O 4 s Cor( 1s) 2.00000 -19.14794 47 O 4 s Val( 2s) 1.70848 -0.67661 48 O 4 s Ryd( 3s) 0.00105 1.73580 49 O 4 s Ryd( 4s) 0.00002 3.52771 50 O 4 px Val( 2p) 1.65061 -0.27399 51 O 4 px Ryd( 3p) 0.00109 1.14862 52 O 4 py Val( 2p) 1.81727 -0.26398 53 O 4 py Ryd( 3p) 0.00259 1.14267 54 O 4 pz Val( 2p) 1.32192 -0.24347 55 O 4 pz Ryd( 3p) 0.00047 0.98521 56 O 4 dxy Ryd( 3d) 0.00396 2.34415 57 O 4 dxz Ryd( 3d) 0.00282 1.96271 58 O 4 dyz Ryd( 3d) 0.00086 1.85542 59 O 4 dx2y2 Ryd( 3d) 0.00362 2.19568 60 O 4 dz2 Ryd( 3d) 0.00127 2.03818 61 H 5 s Val( 1s) 0.85661 0.02973 62 H 5 s Ryd( 2s) 0.00347 0.63550 63 H 6 s Val( 1s) 0.75217 0.09736 64 H 6 s Ryd( 2s) 0.00144 0.58373 65 H 7 s Val( 1s) 0.77958 0.07099 66 H 7 s Ryd( 2s) 0.00126 0.60941 67 H 8 s Val( 1s) 0.76828 0.08197 68 H 8 s Ryd( 2s) 0.00054 0.58538 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.35351 2.00000 4.34175 0.01176 6.35351 C 2 -0.33119 2.00000 4.31529 0.01590 6.33119 C 3 0.36407 2.00000 3.60302 0.03291 5.63593 O 4 -0.51601 2.00000 6.49827 0.01775 8.51601 H 5 0.13992 0.00000 0.85661 0.00347 0.86008 H 6 0.24639 0.00000 0.75217 0.00144 0.75361 H 7 0.21915 0.00000 0.77958 0.00126 0.78085 H 8 0.23118 0.00000 0.76828 0.00054 0.76882 ==================================================================== * Total * 0.00000 7.99999 21.91497 0.08505 30.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9998% of 8) Valence 21.91497 ( 99.6135% of 22) Natural Minimal Basis 29.91495 ( 99.7165% of 30) Natural Rydberg Basis 0.08505 ( 0.2835% of 30) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.07)2p( 3.27)3p( 0.01) C 2 [core]2s( 1.03)2p( 3.28)3p( 0.01) C 3 [core]2s( 0.95)2p( 2.66)3s( 0.01)3p( 0.02)3d( 0.01) O 4 [core]2s( 1.71)2p( 4.79)3d( 0.01) H 5 1s( 0.86) H 6 1s( 0.75) H 7 1s( 0.78) H 8 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 26.72417 3.27583 4 6 0 5 4 5 2 2 1.89 27.61779 2.38221 4 7 0 4 3 4 3 2 1.88 29.65878 0.34122 4 9 0 2 0 1 4 2 1.49 29.65878 0.34122 4 9 0 2 0 1 5 2 1.88 29.65878 0.34122 4 9 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 21.65879 ( 98.449% of 22) ================== ============================= Total Lewis 29.65878 ( 98.863% of 30) ----------------------------------------------------- Valence non-Lewis 0.29598 ( 0.987% of 30) Rydberg non-Lewis 0.04524 ( 0.151% of 30) ================== ============================= Total non-Lewis 0.34122 ( 1.137% of 30) ------------------------------------------------------- (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) 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) O 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. (1.98413) LP ( 1) O 4 s( 58.82%)p 0.70( 41.13%)d 0.00( 0.05%) 0.0000 0.7668 0.0116 -0.0003 -0.5609 -0.0006 -0.3111 -0.0005 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0094 0.0132 6. (1.88580) LP ( 2) O 4 s( 0.01%)p99.99( 99.81%)d17.22( 0.18%) 0.0000 0.0081 0.0060 -0.0003 -0.4760 -0.0051 0.8783 0.0111 0.0000 0.0000 0.0218 0.0000 0.0000 -0.0358 -0.0002 7. (1.99173) BD ( 1) C 1- C 2 ( 49.27%) 0.7019* C 1 s( 39.63%)p 1.52( 60.28%)d 0.00( 0.09%) 0.0000 0.6292 -0.0193 0.0002 -0.7026 -0.0340 -0.3286 -0.0058 0.0000 0.0000 0.0189 0.0000 0.0000 0.0148 -0.0169 ( 50.73%) 0.7123* C 2 s( 38.44%)p 1.60( 61.49%)d 0.00( 0.07%) 0.0000 0.6194 -0.0254 -0.0014 0.7030 0.0198 0.3455 0.0308 0.0000 0.0000 0.0151 0.0000 0.0000 0.0154 -0.0154 8. (1.89537) BD ( 2) C 1- C 2 ( 47.80%) 0.6914* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0301 0.0000 -0.0250 -0.0136 0.0000 0.0000 ( 52.20%) 0.7225* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0262 0.0000 0.0258 0.0017 0.0000 0.0000 9. (1.98660) BD ( 1) C 1- H 7 ( 61.10%) 0.7817* C 1 s( 29.81%)p 2.35( 70.10%)d 0.00( 0.09%) 0.0000 0.5459 0.0104 0.0006 0.7013 0.0137 -0.4567 0.0181 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0080 -0.0176 ( 38.90%) 0.6237* H 7 s(100.00%) 1.0000 0.0030 10. (1.98782) BD ( 1) C 1- H 8 ( 61.56%) 0.7846* C 1 s( 30.52%)p 2.27( 69.39%)d 0.00( 0.09%) 0.0000 0.5524 0.0065 -0.0007 0.1076 0.0148 0.8259 -0.0045 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0242 -0.0170 ( 38.44%) 0.6200* H 8 s(100.00%) 1.0000 0.0012 11. (1.98774) BD ( 1) C 2- C 3 ( 52.05%) 0.7214* C 2 s( 31.49%)p 2.17( 68.45%)d 0.00( 0.07%) 0.0000 0.5611 0.0015 -0.0004 -0.0894 -0.0179 -0.8222 -0.0072 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0207 -0.0154 ( 47.95%) 0.6925* C 3 s( 36.43%)p 1.74( 63.50%)d 0.00( 0.07%) 0.0000 0.6036 0.0032 -0.0024 0.0398 -0.0036 0.7958 0.0059 0.0000 0.0000 0.0027 0.0000 0.0000 -0.0237 -0.0110 12. (1.97980) BD ( 1) C 2- H 6 ( 62.56%) 0.7909* C 2 s( 30.07%)p 2.32( 69.85%)d 0.00( 0.07%) 0.0000 0.5481 0.0166 0.0028 -0.7038 0.0112 0.4505 -0.0076 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0097 -0.0162 ( 37.44%) 0.6119* H 6 s(100.00%) 1.0000 0.0033 13. (1.99770) BD ( 1) C 3- O 4 ( 34.16%) 0.5844* C 3 s( 31.80%)p 2.14( 68.03%)d 0.01( 0.17%) 0.0000 0.5603 -0.0630 0.0063 -0.7236 -0.0608 -0.3881 -0.0487 0.0000 0.0000 0.0307 0.0000 0.0000 0.0219 -0.0163 ( 65.84%) 0.8114* O 4 s( 41.18%)p 1.42( 58.48%)d 0.01( 0.34%) 0.0000 0.6414 -0.0212 0.0005 0.6746 -0.0122 0.3598 -0.0038 0.0000 0.0000 0.0441 0.0000 0.0000 0.0275 -0.0264 14. (1.97350) BD ( 2) C 3- O 4 ( 34.63%) 0.5885* C 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0332 0.0000 -0.0428 -0.0188 0.0000 0.0000 ( 65.37%) 0.8085* O 4 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0114 0.0000 0.0463 0.0257 0.0000 0.0000 15. (1.98861) BD ( 1) C 3- H 5 ( 58.88%) 0.7673* C 3 s( 31.83%)p 2.14( 68.07%)d 0.00( 0.10%) 0.0000 0.5632 0.0327 -0.0007 0.6834 -0.0294 -0.4612 -0.0077 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0157 -0.0140 ( 41.12%) 0.6412* H 5 s(100.00%) 0.9999 0.0130 ---------------- non-Lewis ---------------------------------------------------- 16. (0.00700) BD*( 1) C 1- C 2 ( 50.73%) 0.7123* C 1 s( 39.63%)p 1.52( 60.28%)d 0.00( 0.09%) 0.0000 0.6292 -0.0193 0.0002 -0.7026 -0.0340 -0.3286 -0.0058 0.0000 0.0000 0.0189 0.0000 0.0000 0.0148 -0.0169 ( 49.27%) -0.7019* C 2 s( 38.44%)p 1.60( 61.49%)d 0.00( 0.07%) 0.0000 0.6194 -0.0254 -0.0014 0.7030 0.0198 0.3455 0.0308 0.0000 0.0000 0.0151 0.0000 0.0000 0.0154 -0.0154 17. (0.02591) BD*( 2) C 1- C 2 ( 52.20%) 0.7225* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0301 0.0000 -0.0250 -0.0136 0.0000 0.0000 ( 47.80%) -0.6914* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0262 0.0000 0.0258 0.0017 0.0000 0.0000 18. (0.01116) BD*( 1) C 1- H 7 ( 38.90%) 0.6237* C 1 s( 29.81%)p 2.35( 70.10%)d 0.00( 0.09%) 0.0000 -0.5459 -0.0104 -0.0006 -0.7013 -0.0137 0.4567 -0.0181 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0080 0.0176 ( 61.10%) -0.7817* H 7 s(100.00%) -1.0000 -0.0030 19. (0.00674) BD*( 1) C 1- H 8 ( 38.44%) 0.6200* C 1 s( 30.52%)p 2.27( 69.39%)d 0.00( 0.09%) 0.0000 -0.5524 -0.0065 0.0007 -0.1076 -0.0148 -0.8259 0.0045 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0242 0.0170 ( 61.56%) -0.7846* H 8 s(100.00%) -1.0000 -0.0012 20. (0.05517) BD*( 1) C 2- C 3 ( 47.95%) 0.6925* C 2 s( 31.49%)p 2.17( 68.45%)d 0.00( 0.07%) 0.0000 -0.5611 -0.0015 0.0004 0.0894 0.0179 0.8222 0.0072 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0207 0.0154 ( 52.05%) -0.7214* C 3 s( 36.43%)p 1.74( 63.50%)d 0.00( 0.07%) 0.0000 -0.6036 -0.0032 0.0024 -0.0398 0.0036 -0.7958 -0.0059 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0237 0.0110 21. (0.01734) BD*( 1) C 2- H 6 ( 37.44%) 0.6119* C 2 s( 30.07%)p 2.32( 69.85%)d 0.00( 0.07%) 0.0000 -0.5481 -0.0166 -0.0028 0.7038 -0.0112 -0.4505 0.0076 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0097 0.0162 ( 62.56%) -0.7909* H 6 s(100.00%) -1.0000 -0.0033 22. (0.00377) BD*( 1) C 3- O 4 ( 65.84%) 0.8114* C 3 s( 31.80%)p 2.14( 68.03%)d 0.01( 0.17%) 0.0000 0.5603 -0.0630 0.0063 -0.7236 -0.0608 -0.3881 -0.0487 0.0000 0.0000 0.0307 0.0000 0.0000 0.0219 -0.0163 ( 34.16%) -0.5844* O 4 s( 41.18%)p 1.42( 58.48%)d 0.01( 0.34%) 0.0000 0.6414 -0.0212 0.0005 0.6746 -0.0122 0.3598 -0.0038 0.0000 0.0000 0.0441 0.0000 0.0000 0.0275 -0.0264 23. (0.10301) BD*( 2) C 3- O 4 ( 65.37%) 0.8085* C 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0332 0.0000 -0.0428 -0.0188 0.0000 0.0000 ( 34.63%) -0.5885* O 4 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0114 0.0000 0.0463 0.0257 0.0000 0.0000 24. (0.06588) BD*( 1) C 3- H 5 ( 41.12%) 0.6412* C 3 s( 31.83%)p 2.14( 68.07%)d 0.00( 0.10%) 0.0000 -0.5632 -0.0327 0.0007 -0.6834 0.0294 0.4612 0.0077 0.0000 0.0000 0.0236 0.0000 0.0000 -0.0157 0.0140 ( 58.88%) -0.7673* H 5 s(100.00%) -0.9999 -0.0130 25. (0.00389) RY ( 1) C 1 s( 0.84%)p99.99( 92.47%)d 7.92( 6.69%) 0.0000 -0.0047 0.0884 0.0246 -0.0100 -0.2871 0.0207 0.9175 0.0000 0.0000 -0.1606 0.0000 0.0000 0.2027 -0.0012 26. (0.00061) RY ( 2) C 1 s( 10.10%)p 8.61( 87.00%)d 0.29( 2.90%) 0.0000 0.0054 0.3139 -0.0492 -0.0475 0.9008 -0.0156 0.2368 0.0000 0.0000 -0.1610 0.0000 0.0000 -0.0554 -0.0008 27. (0.00015) RY ( 3) C 1 s( 0.00%)p 1.00( 94.57%)d 0.06( 5.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 0.9722 0.0000 -0.1082 -0.2064 0.0000 0.0000 28. (0.00003) RY ( 4) C 1 s( 21.02%)p 0.10( 2.05%)d 3.66( 76.93%) 29. (0.00001) RY ( 5) C 1 s( 26.25%)p 0.17( 4.37%)d 2.64( 69.38%) 30. (0.00001) RY ( 6) C 1 s( 60.73%)p 0.10( 6.33%)d 0.54( 32.95%) 31. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 1.29%)d76.71( 98.71%) 32. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 4.23%)d22.67( 95.77%) 33. (0.00000) RY ( 9) C 1 s( 59.39%)p 0.01( 0.84%)d 0.67( 39.78%) 34. (0.00000) RY (10) C 1 s( 21.72%)p 0.33( 7.18%)d 3.27( 71.10%) 35. (0.00472) RY ( 1) C 2 s( 1.99%)p47.23( 93.96%)d 2.03( 4.05%) 0.0000 0.0092 0.1395 -0.0191 0.0080 -0.9687 0.0303 0.0181 0.0000 0.0000 0.1549 0.0000 0.0000 -0.1283 -0.0012 36. (0.00352) RY ( 2) C 2 s( 2.52%)p36.64( 92.34%)d 2.04( 5.14%) 0.0000 0.0113 0.1583 -0.0022 0.0342 -0.0408 0.0087 -0.9594 0.0000 0.0000 -0.1470 0.0000 0.0000 0.1725 0.0041 37. (0.00074) RY ( 3) C 2 s( 79.02%)p 0.05( 3.58%)d 0.22( 17.40%) 0.0000 0.0031 0.8836 -0.0967 0.0307 0.1105 0.0022 0.1504 0.0000 0.0000 -0.3383 0.0000 0.0000 -0.2440 -0.0091 38. (0.00044) RY ( 4) C 2 s( 0.00%)p 1.00( 48.76%)d 1.05( 51.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 0.6977 0.0000 -0.4141 -0.5839 0.0000 0.0000 39. (0.00011) RY ( 5) C 2 s( 82.05%)p 0.02( 1.30%)d 0.20( 16.65%) 0.0000 -0.0012 -0.0444 0.9047 0.0098 -0.0935 -0.0028 0.0646 0.0000 0.0000 -0.4056 0.0000 0.0000 0.0423 -0.0152 40. (0.00002) RY ( 6) C 2 s( 4.09%)p 1.37( 5.62%)d22.06( 90.29%) 41. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 26.08%)d 2.83( 73.92%) 42. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 25.22%)d 2.96( 74.78%) 43. (0.00000) RY ( 9) C 2 s( 22.34%)p 0.06( 1.32%)d 3.42( 76.34%) 44. (0.00000) RY (10) C 2 s( 8.00%)p 0.26( 2.08%)d11.24( 89.92%) 45. (0.01220) RY ( 1) C 3 s( 12.20%)p 7.04( 85.90%)d 0.16( 1.90%) 0.0000 0.0605 0.3372 0.0681 -0.0525 0.8039 -0.0471 0.4559 0.0000 0.0000 0.1086 0.0000 0.0000 -0.0844 -0.0103 46. (0.00446) RY ( 2) C 3 s( 22.12%)p 0.20( 4.33%)d 3.33( 73.55%) 0.0000 0.0011 0.4698 0.0231 -0.0416 0.0499 0.0232 -0.1962 0.0000 0.0000 -0.4839 0.0000 0.0000 0.7070 -0.0386 47. (0.00221) RY ( 3) C 3 s( 27.47%)p 2.24( 61.57%)d 0.40( 10.97%) 0.0000 -0.0010 0.5240 -0.0088 -0.0487 -0.5456 -0.0125 0.5617 0.0000 0.0000 -0.1779 0.0000 0.0000 -0.2750 0.0485 48. (0.00124) RY ( 4) C 3 s( 0.00%)p 1.00( 4.47%)d21.39( 95.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 0.2059 0.0000 0.6160 0.7588 0.0000 0.0000 49. (0.00015) RY ( 5) C 3 s( 25.24%)p 1.72( 43.47%)d 1.24( 31.30%) 0.0000 0.0011 0.4955 -0.0824 -0.0232 0.1154 -0.0120 -0.6486 0.0000 0.0000 -0.0592 0.0000 0.0000 -0.5529 0.0615 50. (0.00005) RY ( 6) C 3 s( 81.23%)p 0.00( 0.15%)d 0.23( 18.61%) 51. (0.00000) RY ( 7) C 3 s( 23.29%)p 0.21( 4.94%)d 3.08( 71.76%) 52. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 2.64%)d36.83( 97.36%) 53. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 93.11%)d 0.07( 6.89%) 54. (0.00000) RY (10) C 3 s( 8.39%)p 0.00( 0.04%)d10.91( 91.57%) 55. (0.00312) RY ( 1) O 4 s( 0.45%)p99.99( 99.16%)d 0.87( 0.39%) 0.0000 -0.0009 0.0641 0.0194 0.0057 -0.4960 -0.0085 0.8634 0.0000 0.0000 -0.0510 0.0000 0.0000 0.0338 0.0129 56. (0.00039) RY ( 2) O 4 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.9857 0.0000 -0.0518 -0.1595 0.0000 0.0000 57. (0.00026) RY ( 3) O 4 s( 47.53%)p 0.80( 38.02%)d 0.30( 14.45%) 0.0000 0.0164 0.6770 0.1294 0.0403 0.5598 0.0178 0.2548 0.0000 0.0000 -0.3072 0.0000 0.0000 -0.1729 0.1424 58. (0.00003) RY ( 4) O 4 s( 63.14%)p 0.02( 1.58%)d 0.56( 35.28%) 59. (0.00001) RY ( 5) O 4 s( 39.86%)p 0.70( 27.97%)d 0.81( 32.17%) 60. (0.00000) RY ( 6) O 4 s( 19.85%)p 0.14( 2.70%)d 3.90( 77.45%) 61. (0.00000) RY ( 7) O 4 s( 14.00%)p 1.40( 19.63%)d 4.74( 66.37%) 62. (0.00000) RY ( 8) O 4 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 63. (0.00000) RY ( 9) O 4 s( 0.00%)p 1.00( 2.62%)d37.23( 97.38%) 64. (0.00000) RY (10) O 4 s( 15.16%)p 0.76( 11.51%)d 4.84( 73.33%) 65. (0.00361) RY ( 1) H 5 s(100.00%) -0.0130 0.9999 66. (0.00145) RY ( 1) H 6 s(100.00%) -0.0033 1.0000 67. (0.00127) RY ( 1) H 7 s(100.00%) -0.0030 1.0000 68. (0.00054) RY ( 1) H 8 s(100.00%) -0.0012 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 =============================================================================== 5. LP ( 1) O 4 -- -- 90.0 209.1 -- -- -- -- 6. LP ( 2) O 4 -- -- 90.0 117.9 -- -- -- -- 8. BD ( 2) C 1- C 2 90.0 205.4 1.0 209.1 89.0 0.9 8.7 89.1 11. BD ( 1) C 2- C 3 90.0 264.3 -- -- -- 90.0 87.3 3.0 14. BD ( 2) C 3- O 4 90.0 208.5 1.8 208.0 88.2 0.6 29.2 89.4 15. BD ( 1) C 3- H 5 90.0 329.7 90.0 326.6 3.1 -- -- -- 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 5. LP ( 1) O 4 20. BD*( 1) C 2- C 3 1.16 1.00 0.031 5. LP ( 1) O 4 24. BD*( 1) C 3- H 5 0.88 0.96 0.026 5. LP ( 1) O 4 45. RY ( 1) C 3 8.14 1.34 0.093 6. LP ( 2) O 4 20. BD*( 1) C 2- C 3 19.43 0.71 0.105 6. LP ( 2) O 4 24. BD*( 1) C 3- H 5 22.10 0.66 0.108 6. LP ( 2) O 4 46. RY ( 2) C 3 3.02 2.32 0.075 6. LP ( 2) O 4 49. RY ( 5) C 3 0.89 1.58 0.033 6. LP ( 2) O 4 65. RY ( 1) H 5 0.57 0.89 0.020 7. BD ( 1) C 1- C 2 18. BD*( 1) C 1- H 7 0.65 1.09 0.024 7. BD ( 1) C 1- C 2 19. BD*( 1) C 1- H 8 0.77 1.11 0.026 7. BD ( 1) C 1- C 2 20. BD*( 1) C 2- C 3 0.79 1.09 0.026 7. BD ( 1) C 1- C 2 21. BD*( 1) C 2- H 6 1.43 1.11 0.036 7. BD ( 1) C 1- C 2 22. BD*( 1) C 3- O 4 1.26 1.25 0.035 7. BD ( 1) C 1- C 2 45. RY ( 1) C 3 0.77 1.43 0.030 7. BD ( 1) C 1- C 2 47. RY ( 3) C 3 1.23 1.70 0.041 8. BD ( 2) C 1- C 2 17. BD*( 2) C 1- C 2 0.63 0.31 0.013 8. BD ( 2) C 1- C 2 23. BD*( 2) C 3- O 4 20.42 0.30 0.070 8. BD ( 2) C 1- C 2 48. RY ( 4) C 3 0.62 2.28 0.033 9. BD ( 1) C 1- H 7 20. BD*( 1) C 2- C 3 0.65 0.96 0.022 9. BD ( 1) C 1- H 7 21. BD*( 1) C 2- H 6 4.26 0.98 0.058 9. BD ( 1) C 1- H 7 36. RY ( 2) C 2 1.99 1.39 0.047 10. BD ( 1) C 1- H 8 16. BD*( 1) C 1- C 2 0.55 1.15 0.023 10. BD ( 1) C 1- H 8 20. BD*( 1) C 2- C 3 4.37 0.96 0.058 10. BD ( 1) C 1- H 8 35. RY ( 1) C 2 1.06 1.53 0.036 10. BD ( 1) C 1- H 8 36. RY ( 2) C 2 0.86 1.39 0.031 11. BD ( 1) C 2- C 3 16. BD*( 1) C 1- C 2 1.03 1.23 0.032 11. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 8 2.28 1.05 0.044 11. BD ( 1) C 2- C 3 25. RY ( 1) C 1 1.96 1.66 0.051 11. BD ( 1) C 2- C 3 55. RY ( 1) O 4 1.36 1.70 0.043 12. BD ( 1) C 2- H 6 16. BD*( 1) C 1- C 2 0.76 1.14 0.026 12. BD ( 1) C 2- H 6 18. BD*( 1) C 1- H 7 3.43 0.95 0.051 12. BD ( 1) C 2- H 6 22. BD*( 1) C 3- O 4 0.58 1.11 0.023 12. BD ( 1) C 2- H 6 24. BD*( 1) C 3- H 5 2.02 0.90 0.038 12. BD ( 1) C 2- H 6 25. RY ( 1) C 1 0.98 1.57 0.035 12. BD ( 1) C 2- H 6 45. RY ( 1) C 3 0.59 1.28 0.025 13. BD ( 1) C 3- O 4 16. BD*( 1) C 1- C 2 0.69 1.55 0.029 13. BD ( 1) C 3- O 4 35. RY ( 1) C 2 1.15 1.92 0.042 14. BD ( 2) C 3- O 4 17. BD*( 2) C 1- C 2 6.54 0.40 0.046 15. BD ( 1) C 3- H 5 21. BD*( 1) C 2- H 6 2.61 0.98 0.045 15. BD ( 1) C 3- H 5 35. RY ( 1) C 2 1.03 1.53 0.035 15. BD ( 1) C 3- H 5 55. RY ( 1) O 4 1.43 1.62 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H4O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.22160 2. CR ( 1) C 2 2.00000 -10.21121 3. CR ( 1) C 3 2.00000 -10.27786 4. CR ( 1) O 4 2.00000 -19.14794 5. LP ( 1) O 4 1.98413 -0.55898 45(v),20(v),24(v) 6. LP ( 2) O 4 1.88580 -0.26188 24(v),20(v),46(v),49(v) 65(r) 7. BD ( 1) C 1- C 2 1.99173 -0.64445 21(g),22(v),47(v),20(g) 19(g),45(v),18(g) 8. BD ( 2) C 1- C 2 1.89537 -0.29114 23(v),17(g),48(v) 9. BD ( 1) C 1- H 7 1.98660 -0.51322 21(v),36(v),20(v) 10. BD ( 1) C 1- H 8 1.98782 -0.51373 20(v),35(v),36(v),16(g) 11. BD ( 1) C 2- C 3 1.98774 -0.59273 19(v),25(v),55(v),16(g) 12. BD ( 1) C 2- H 6 1.97980 -0.50285 18(v),24(v),25(v),16(g) 45(v),22(v) 13. BD ( 1) C 3- O 4 1.99770 -0.90559 35(v),16(v) 14. BD ( 2) C 3- O 4 1.97350 -0.37730 17(v) 15. BD ( 1) C 3- H 5 1.98861 -0.51451 21(v),55(v),35(v) ------ non-Lewis ---------------------------------- 16. BD*( 1) C 1- C 2 0.00700 0.64074 17. BD*( 2) C 1- C 2 0.02591 0.02284 18. BD*( 1) C 1- H 7 0.01116 0.45000 19. BD*( 1) C 1- H 8 0.00674 0.46088 20. BD*( 1) C 2- C 3 0.05517 0.44526 21. BD*( 1) C 2- H 6 0.01734 0.46609 22. BD*( 1) C 3- O 4 0.00377 0.60701 23. BD*( 2) C 3- O 4 0.10301 0.00963 24. BD*( 1) C 3- H 5 0.06588 0.40050 25. RY ( 1) C 1 0.00389 1.06781 26. RY ( 2) C 1 0.00061 0.65786 27. RY ( 3) C 1 0.00015 0.60951 28. RY ( 4) C 1 0.00003 2.27607 29. RY ( 5) C 1 0.00001 2.56326 30. RY ( 6) C 1 0.00001 1.17845 31. RY ( 7) C 1 0.00000 1.83291 32. RY ( 8) C 1 0.00000 1.64657 33. RY ( 9) C 1 0.00000 3.13713 34. RY (10) C 1 0.00000 2.10856 35. RY ( 1) C 2 0.00472 1.01375 36. RY ( 2) C 2 0.00352 0.87581 37. RY ( 3) C 2 0.00074 1.18951 38. RY ( 4) C 2 0.00044 1.27250 39. RY ( 5) C 2 0.00011 3.79026 40. RY ( 6) C 2 0.00002 2.20848 41. RY ( 7) C 2 0.00000 1.48104 42. RY ( 8) C 2 0.00000 1.52125 43. RY ( 9) C 2 0.00000 2.15310 44. RY (10) C 2 0.00000 2.45094 45. RY ( 1) C 3 0.01220 0.78202 46. RY ( 2) C 3 0.00446 2.05388 47. RY ( 3) C 3 0.00221 1.05542 48. RY ( 4) C 3 0.00124 1.99199 49. RY ( 5) C 3 0.00015 1.31514 50. RY ( 6) C 3 0.00005 3.24647 51. RY ( 7) C 3 0.00000 2.55178 52. RY ( 8) C 3 0.00000 1.74925 53. RY ( 9) C 3 0.00000 0.66010 54. RY (10) C 3 0.00000 2.23115 55. RY ( 1) O 4 0.00312 1.10552 56. RY ( 2) O 4 0.00039 0.99231 57. RY ( 3) O 4 0.00026 1.65647 58. RY ( 4) O 4 0.00003 2.83764 59. RY ( 5) O 4 0.00001 1.53482 60. RY ( 6) O 4 0.00000 2.15947 61. RY ( 7) O 4 0.00000 1.76480 62. RY ( 8) O 4 0.00000 1.96699 63. RY ( 9) O 4 0.00000 1.84391 64. RY (10) O 4 0.00000 3.06891 65. RY ( 1) H 5 0.00361 0.62892 66. RY ( 1) H 6 0.00145 0.58189 67. RY ( 1) H 7 0.00127 0.60770 68. RY ( 1) H 8 0.00054 0.58472 ------------------------------- Total Lewis 29.65878 ( 98.8626%) Valence non-Lewis 0.29598 ( 0.9866%) Rydberg non-Lewis 0.04524 ( 0.1508%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 4 2 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 D 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1237772 words of 99973956 available 8 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 10 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.34122, f(w)=0.90340 converged after 43 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.34122 0.02586 0.90340 0.93845 0.93845 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 1 1 2. C 2 0 1 0 0 1 0 0 3. C 0 1 0 2 1 0 0 0 4. O 0 0 2 2 0 0 0 0 5. H 0 0 1 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 84.26 2 (2) 5.55 ( C 1- C 2), C 2- C 3, ( C 3- O 4), O 4 3 3.52 C 3- O 4, ( C 3- H 5), ( O 4), H 5 4 (2) 2.61 ( C 2- C 3), C 3- O 4, C 2, ( O 4) 5 1.26 ( C 1- C 2), C 2- C 3, ( C 3- O 4), C 1 6 0.78 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 7 7 0.55 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 6 8 0.41 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 6 9 0.39 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 10 0.33 ( C 1- C 2), ( C 2- C 3), C 1, C 2 11 0.30 C 1- C 2, ( C 1- H 8), ( C 2- C 3), H 8 12-13 0.05 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0159 1.9484 0.0000 0.0000 0.0000 0.0000 0.9867 0.9931 c --- 1.8727 0.0000 0.0000 0.0000 0.0000 0.7677 0.7635 i --- 0.0757 0.0000 0.0000 0.0000 0.0000 0.2191 0.2296 2. C t 1.9484 0.0297 1.0361 0.0000 0.0000 0.9821 0.0000 0.0000 c 1.8727 --- 0.9282 0.0000 0.0000 0.7355 0.0000 0.0000 i 0.0757 --- 0.1080 0.0000 0.0000 0.2466 0.0000 0.0000 3. C t 0.0000 1.0361 0.0039 1.9931 0.9606 0.0000 0.0000 0.0000 c 0.0000 0.9282 --- 1.3300 0.7899 0.0000 0.0000 0.0000 i 0.0000 0.1080 --- 0.6632 0.1706 0.0000 0.0000 0.0000 4. O t 0.0000 0.0000 1.9931 1.9942 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3300 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.6632 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9606 0.0000 0.0353 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7899 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1706 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.0000 0.9821 0.0000 0.0000 0.0000 0.0099 0.0000 0.0000 c 0.0000 0.7355 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2466 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0000 c 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2191 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 c 0.7635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9283 3.4039 0.5244 2. C 3.9667 3.5364 0.4303 3. C 3.9898 3.0481 0.9418 4. O 1.9931 1.3300 0.6632 5. H 0.9606 0.7899 0.1706 6. H 0.9821 0.7355 0.2466 7. H 0.9867 0.7677 0.2191 8. H 0.9931 0.7635 0.2296 $NRTSTR STR ! Wgt = 84.26% LONE 4 2 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 D 3 4 S 3 5 END END $END Maximum scratch memory used by NBO was 1531089 words (11.68 MB) Maximum scratch memory used by G09NBO was 31932 words (0.24 MB) Read Unf file /scratch/webmo-13362/153582/Gau-31053.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=ES64L-G09RevD.01 Title C3H4O acrolein NAtoms= 8 NBasis= 68 NBsUse= 68 ICharg= 0 Multip= 1 NE= 30 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= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -191.911973529 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C3H4O1\BESSELMAN\13-Sep-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C3H4O acrolein\\0,1\C\C,1,1.337958031\C,2,1.47508763,1,121.1512665\O,3 ,1.215369394,2,124.2593078,1,180.,0\H,3,1.113997328,2,114.5796705,1,0. ,0\H,2,1.087655,1,122.3835106,3,180.,0\H,1,1.088699575,2,121.0714678,3 ,0.,0\H,1,1.085906334,2,122.3727132,3,180.,0\\Version=ES64L-G09RevD.01 \State=1-A'\HF=-191.9119735\RMSD=6.908e-09\Dipole=-0.3373972,0.,-1.196 5214\Quadrupole=1.6343402,-0.2204671,-1.4138732,0.,-1.0582996,0.\PG=CS [SG(C3H4O1)]\\@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 20.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 13 05:56:47 2017.