Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/94951/Gau-25674.inp" -scrdir="/scratch/webmo-13362/94951/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25675. 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 11-Mar-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; ------------------------ C2H3O(+1) acylium cation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.43415 O 0. 0. 2.55832 H 0. 1.0432 -0.35071 H 0.90344 -0.5216 -0.35071 H -0.90344 -0.5216 -0.35071 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 1.434151 3 8 0 0.000000 0.000000 2.558319 4 1 0 0.000000 1.043203 -0.350708 5 1 0 0.903441 -0.521602 -0.350708 6 1 0 -0.903441 -0.521602 -0.350708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434151 0.000000 3 O 2.558319 1.124168 0.000000 4 H 1.100576 2.067364 3.090422 0.000000 5 H 1.100577 2.067364 3.090423 1.806881 0.000000 6 H 1.100577 2.067364 3.090423 1.806881 1.806882 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3[C3(CCO),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.218232 2 6 0 0.000000 0.000000 0.215919 3 8 0 0.000000 0.000000 1.340087 4 1 0 -1.043203 0.000000 -1.568940 5 1 0 0.521602 0.903440 -1.568940 6 1 0 0.521602 -0.903440 -1.568940 --------------------------------------------------------------------- Rotational constants (GHZ): 153.5935956 9.0773186 9.0773186 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 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 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0572059364 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 51 RedAO= T EigKep= 2.38D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 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) (E) (E) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=1776281. 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) = -152.923535046 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.56306 -10.65653 -10.50479 -1.46434 -1.08230 Alpha occ. eigenvalues -- -0.84270 -0.78170 -0.78170 -0.77909 -0.69339 Alpha occ. eigenvalues -- -0.69339 Alpha virt. eigenvalues -- -0.31831 -0.31831 -0.16416 -0.09801 -0.07305 Alpha virt. eigenvalues -- -0.07305 0.03372 0.23731 0.23731 0.28188 Alpha virt. eigenvalues -- 0.36188 0.36188 0.49874 0.51700 0.58733 Alpha virt. eigenvalues -- 0.58733 0.62473 0.71697 0.71697 0.75154 Alpha virt. eigenvalues -- 1.09456 1.09456 1.11811 1.16861 1.16861 Alpha virt. eigenvalues -- 1.43071 1.60916 1.60916 1.66293 1.66293 Alpha virt. eigenvalues -- 1.90373 1.93362 1.93362 2.48575 2.48575 Alpha virt. eigenvalues -- 2.64395 2.83093 3.73367 3.99779 4.35665 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.56306 -10.65653 -10.50479 -1.46434 -1.08230 1 1 C 1S 0.00007 0.00111 0.99288 -0.00566 -0.17848 2 2S -0.00001 -0.00044 0.05045 0.01237 0.34671 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00027 -0.00051 0.00113 0.01027 0.10701 6 3S -0.00435 0.00987 -0.01897 -0.06093 0.30110 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00138 0.00444 -0.00253 -0.03130 0.01788 10 4XX 0.00009 -0.00018 -0.00924 -0.00055 -0.00219 11 4YY 0.00009 -0.00018 -0.00924 -0.00055 -0.00219 12 4ZZ 0.00074 -0.00094 -0.00900 0.00316 0.00462 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00013 0.99294 -0.00150 -0.12555 -0.10511 17 2S -0.00016 0.04993 -0.00023 0.23784 0.22733 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00060 0.00175 0.00038 0.22461 -0.23974 21 3S -0.00288 -0.00656 0.00601 0.06810 0.12451 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00675 0.01160 -0.00387 -0.10677 -0.04532 25 4XX -0.00016 -0.00995 -0.00015 -0.02557 -0.00823 26 4YY -0.00016 -0.00995 -0.00015 -0.02557 -0.00823 27 4ZZ -0.00214 -0.00721 -0.00102 0.02452 0.00822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99264 -0.00010 0.00000 -0.20051 0.03642 32 2S 0.02531 0.00163 0.00011 0.43112 -0.09141 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00191 0.00017 -0.00023 -0.19412 -0.00383 36 3S 0.01874 -0.01364 0.00088 0.41698 -0.05650 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00293 0.00479 0.00010 -0.06346 -0.02044 40 4XX -0.00863 0.00116 -0.00001 -0.01322 -0.00120 41 4YY -0.00863 0.00116 -0.00001 -0.01322 -0.00120 42 4ZZ -0.00733 0.00023 0.00010 0.00979 0.00090 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00009 -0.00026 0.00006 0.00261 0.09271 47 2S 0.00016 0.00019 0.00259 -0.00375 0.00139 48 5 H 1S 0.00009 -0.00026 0.00006 0.00261 0.09271 49 2S 0.00016 0.00019 0.00259 -0.00375 0.00139 50 6 H 1S 0.00009 -0.00026 0.00006 0.00261 0.09271 51 2S 0.00016 0.00019 0.00259 -0.00375 0.00139 6 7 8 9 10 O O O O O Eigenvalues -- -0.84270 -0.78170 -0.78170 -0.77909 -0.69339 1 1 C 1S -0.06727 0.00000 0.00000 -0.05610 0.00000 2 2S 0.13317 0.00000 0.00000 0.10853 0.00000 3 2PX 0.00000 0.21750 0.00000 -0.00001 0.42377 4 2PY 0.00000 0.00000 0.21750 0.00000 0.00000 5 2PZ -0.16764 -0.00001 0.00000 -0.34787 0.00000 6 3S 0.21987 0.00001 0.00000 0.16571 0.00000 7 3PX 0.00000 0.09538 0.00000 0.00000 0.22441 8 3PY 0.00000 0.00000 0.09538 0.00000 0.00000 9 3PZ -0.02480 0.00000 0.00000 -0.11687 0.00000 10 4XX 0.00779 -0.00818 0.00000 0.01458 -0.01836 11 4YY 0.00779 0.00818 0.00000 0.01458 0.01836 12 4ZZ -0.01951 0.00000 0.00000 -0.02284 0.00000 13 4XY 0.00000 0.00000 0.00945 0.00000 0.00000 14 4XZ 0.00000 0.00798 0.00000 0.00000 -0.00718 15 4YZ 0.00000 0.00000 0.00798 0.00000 0.00000 16 2 C 1S 0.12653 0.00000 0.00000 0.04807 0.00000 17 2S -0.30015 0.00000 0.00000 -0.10748 0.00000 18 2PX 0.00000 0.37127 0.00000 -0.00002 -0.07779 19 2PY 0.00000 0.00000 0.37127 0.00000 0.00000 20 2PZ -0.07266 0.00002 0.00000 0.37293 0.00000 21 3S -0.24100 -0.00001 0.00000 -0.15081 0.00000 22 3PX 0.00000 0.13298 0.00000 0.00000 -0.03151 23 3PY 0.00000 0.00000 0.13298 0.00000 0.00000 24 3PZ 0.06246 0.00000 0.00000 0.05614 -0.00001 25 4XX 0.01201 -0.00068 0.00000 -0.00254 -0.00163 26 4YY 0.01201 0.00068 0.00000 -0.00254 0.00163 27 4ZZ 0.01333 0.00000 0.00000 0.00568 0.00000 28 4XY 0.00000 0.00000 0.00079 0.00000 0.00000 29 4XZ 0.00000 0.02064 0.00000 0.00000 -0.03712 30 4YZ 0.00000 0.00000 0.02064 0.00000 0.00000 31 3 O 1S -0.10892 0.00000 0.00000 0.04244 0.00000 32 2S 0.26149 0.00000 0.00000 -0.09560 0.00000 33 2PX 0.00000 0.46026 0.00000 -0.00002 -0.33240 34 2PY 0.00000 0.00000 0.46026 0.00000 0.00000 35 2PZ 0.43011 -0.00001 0.00000 -0.34160 0.00000 36 3S 0.36579 0.00000 0.00000 -0.20209 0.00000 37 3PX 0.00000 0.23838 0.00000 -0.00001 -0.19720 38 3PY 0.00000 0.00000 0.23838 0.00000 0.00000 39 3PZ 0.18536 -0.00001 0.00000 -0.13260 0.00000 40 4XX 0.00784 0.00002 0.00000 -0.00419 0.00003 41 4YY 0.00784 -0.00002 0.00000 -0.00419 -0.00003 42 4ZZ -0.03114 0.00000 0.00000 0.01874 0.00000 43 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 44 4XZ 0.00000 -0.03478 0.00000 0.00000 0.01833 45 4YZ 0.00000 0.00000 -0.03478 0.00000 0.00000 46 4 H 1S 0.08037 -0.10518 0.00000 0.11463 -0.24319 47 2S 0.02804 -0.04509 0.00000 0.04951 -0.13183 48 5 H 1S 0.08037 0.05260 0.09109 0.11462 0.12160 49 2S 0.02804 0.02255 0.03905 0.04951 0.06591 50 6 H 1S 0.08037 0.05260 -0.09109 0.11462 0.12160 51 2S 0.02804 0.02255 -0.03905 0.04951 0.06591 11 12 13 14 15 O V V V V Eigenvalues -- -0.69339 -0.31831 -0.31831 -0.16416 -0.09801 1 1 C 1S 0.00000 0.00000 0.00000 0.13863 -0.04836 2 2S 0.00000 0.00000 0.00000 -0.30632 0.08178 3 2PX 0.00000 -0.05969 0.00000 0.00000 0.00000 4 2PY 0.42377 0.00000 -0.05969 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.24859 -0.44433 6 3S 0.00000 -0.00001 0.00000 -1.36268 0.93349 7 3PX 0.00000 0.06746 0.00000 0.00000 0.00000 8 3PY 0.22441 0.00000 0.06746 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.04121 -1.15627 10 4XX 0.00000 0.01112 0.00000 -0.00072 -0.01668 11 4YY 0.00000 -0.01112 0.00000 -0.00072 -0.01668 12 4ZZ 0.00000 0.00000 0.00000 0.00971 0.02588 13 4XY 0.02121 0.00000 -0.01284 0.00000 0.00000 14 4XZ 0.00000 0.04214 0.00000 0.00000 0.00000 15 4YZ -0.00718 0.00000 0.04214 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.08242 -0.08691 17 2S 0.00000 0.00000 0.00000 0.07473 0.20368 18 2PX 0.00000 0.58764 0.00000 0.00001 0.00001 19 2PY -0.07779 0.00000 0.58764 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.02662 -0.13223 21 3S 0.00000 -0.00003 0.00000 1.61570 1.32163 22 3PX 0.00000 0.49193 0.00000 -0.00001 -0.00001 23 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0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 46 47 48 49 50 46 4 H 1S 0.19682 47 2S 0.05905 0.04534 48 5 H 1S -0.00023 -0.00295 0.19682 49 2S -0.00295 -0.00504 0.05905 0.04534 50 6 H 1S -0.00023 -0.00295 -0.00023 -0.00295 0.19682 51 2S -0.00295 -0.00504 -0.00295 -0.00504 0.05905 51 51 2S 0.04534 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.68685 3 2PX 0.78306 4 2PY 0.78306 5 2PZ 0.61171 6 3S 0.68898 7 3PX 0.41315 8 3PY 0.41315 9 3PZ 0.15902 10 4XX 0.00935 11 4YY 0.00935 12 4ZZ -0.00173 13 4XY 0.00648 14 4XZ 0.00205 15 4YZ 0.00205 16 2 C 1S 1.99283 17 2S 0.79617 18 2PX 0.48940 19 2PY 0.48940 20 2PZ 0.85261 21 3S 0.36452 22 3PX 0.18394 23 3PY 0.18394 24 3PZ -0.04153 25 4XX -0.03151 26 4YY -0.03151 27 4ZZ 0.02704 28 4XY 0.00003 29 4XZ 0.02740 30 4YZ 0.02740 31 3 O 1S 1.99258 32 2S 0.94999 33 2PX 0.90182 34 2PY 0.90182 35 2PZ 1.01126 36 3S 1.02594 37 3PX 0.48024 38 3PY 0.48024 39 3PZ 0.35684 40 4XX -0.00972 41 4YY -0.00972 42 4ZZ -0.00041 43 4XY 0.00000 44 4XZ 0.01495 45 4YZ 0.01495 46 4 H 1S 0.48841 47 2S 0.17851 48 5 H 1S 0.48841 49 2S 0.17851 50 6 H 1S 0.48841 51 2S 0.17851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216406 0.320422 -0.032870 0.351468 0.351468 0.351468 2 C 0.320422 4.388671 0.686245 -0.021736 -0.021736 -0.021736 3 O -0.032870 0.686245 7.459612 -0.000741 -0.000741 -0.000741 4 H 0.351468 -0.021736 -0.000741 0.360260 -0.011168 -0.011168 5 H 0.351468 -0.021736 -0.000741 -0.011168 0.360260 -0.011168 6 H 0.351468 -0.021736 -0.000741 -0.011168 -0.011168 0.360260 Mulliken charges: 1 1 C -0.558362 2 C 0.669870 3 O -0.110764 4 H 0.333085 5 H 0.333085 6 H 0.333085 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.440894 2 C 0.669870 3 O -0.110764 Electronic spatial extent (au): = 149.7706 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7780 Tot= 2.7780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7937 YY= -13.7937 ZZ= -9.5874 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4021 YY= -1.4021 ZZ= 2.8042 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3378 YYY= 0.0000 ZZZ= -4.0528 XYY= 1.3378 XXY= 0.0000 XXZ= -0.8311 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8311 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.0757 YYYY= -16.0757 ZZZZ= -118.4049 XXXY= 0.0000 XXXZ= 2.2168 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3586 XXZZ= -20.9244 YYZZ= -20.9244 XXYZ= 0.0000 YYXZ= -2.2168 ZZXY= 0.0000 N-N= 6.405720593636D+01 E-N=-4.780231922808D+02 KE= 1.514591316860D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.563056 29.025044 2 O -10.656525 15.883084 3 O -10.504788 15.879944 4 O -1.464337 2.932548 5 O -1.082296 1.541532 6 O -0.842699 2.463278 7 O -0.781704 1.707124 8 O -0.781704 1.707124 9 O -0.779092 1.771790 10 O -0.693388 1.409048 11 O -0.693388 1.409049 12 V -0.318313 2.033166 13 V -0.318312 2.033172 14 V -0.164162 1.686102 15 V -0.098014 1.424447 16 V -0.073055 1.043437 17 V -0.073054 1.043440 18 V 0.033717 1.254300 19 V 0.237310 1.832926 20 V 0.237312 1.832923 21 V 0.281883 2.110210 22 V 0.361881 1.793116 23 V 0.361884 1.793119 24 V 0.498738 2.951577 25 V 0.517001 2.181173 26 V 0.587327 2.490866 27 V 0.587327 2.490869 28 V 0.624726 2.929688 29 V 0.716966 3.119770 30 V 0.716969 3.119758 31 V 0.751543 3.287645 32 V 1.094565 2.697878 33 V 1.094565 2.697878 34 V 1.118105 2.375979 35 V 1.168613 2.625557 36 V 1.168614 2.625557 37 V 1.430713 2.906354 38 V 1.609156 3.148118 39 V 1.609157 3.148119 40 V 1.662929 3.205662 41 V 1.662929 3.205661 42 V 1.903728 4.034484 43 V 1.933616 3.601802 44 V 1.933616 3.601802 45 V 2.485746 4.164873 46 V 2.485746 4.164873 47 V 2.643951 5.341867 48 V 2.830932 6.278648 49 V 3.733666 10.114694 50 V 3.997792 10.564418 51 V 4.356654 11.522398 Total kinetic energy from orbitals= 1.514591316860D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/94951/Gau-25675.EIn" output file "/scratch/webmo-13362/94951/Gau-25675.EOu" message file "/scratch/webmo-13362/94951/Gau-25675.EMs" fchk file "/scratch/webmo-13362/94951/Gau-25675.EFC" mat. el file "/scratch/webmo-13362/94951/Gau-25675.EUF" Writing Wrt12E file "/scratch/webmo-13362/94951/Gau-25675.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 1326 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: C2H3O(+1) acylium cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.50476 2 C 1 s Val( 2s) 1.18649 -0.52115 3 C 1 s Ryd( 3s) 0.00008 1.45922 4 C 1 s Ryd( 4s) 0.00000 3.51321 5 C 1 px Val( 2p) 1.33040 -0.41377 6 C 1 px Ryd( 3p) 0.00041 0.36696 7 C 1 py Val( 2p) 1.33040 -0.41377 8 C 1 py Ryd( 3p) 0.00041 0.36696 9 C 1 pz Val( 2p) 1.01633 -0.37618 10 C 1 pz Ryd( 3p) 0.00050 0.28098 11 C 1 dxy Ryd( 3d) 0.00131 1.73038 12 C 1 dxz Ryd( 3d) 0.00006 1.58651 13 C 1 dyz Ryd( 3d) 0.00006 1.58651 14 C 1 dx2y2 Ryd( 3d) 0.00131 1.73038 15 C 1 dz2 Ryd( 3d) 0.00164 2.01458 16 C 2 s Cor( 1s) 1.99999 -10.65648 17 C 2 s Val( 2s) 0.88475 -0.47623 18 C 2 s Ryd( 3s) 0.00632 1.00632 19 C 2 s Ryd( 4s) 0.00035 3.12288 20 C 2 px Val( 2p) 0.64341 -0.42693 21 C 2 px Ryd( 3p) 0.00035 0.26283 22 C 2 py Val( 2p) 0.64341 -0.42693 23 C 2 py Ryd( 3p) 0.00035 0.26283 24 C 2 pz Val( 2p) 0.83615 -0.14752 25 C 2 pz Ryd( 3p) 0.01361 0.39015 26 C 2 dxy Ryd( 3d) 0.00001 1.38026 27 C 2 dxz Ryd( 3d) 0.00268 2.00166 28 C 2 dyz Ryd( 3d) 0.00268 2.00166 29 C 2 dx2y2 Ryd( 3d) 0.00001 1.38025 30 C 2 dz2 Ryd( 3d) 0.00127 2.77713 31 O 3 s Cor( 1s) 2.00000 -19.56273 32 O 3 s Val( 2s) 1.70162 -1.02094 33 O 3 s Ryd( 3s) 0.00182 1.84255 34 O 3 s Ryd( 4s) 0.00001 3.66810 35 O 3 px Val( 2p) 1.42702 -0.61240 36 O 3 px Ryd( 3p) 0.00017 0.71131 37 O 3 py Val( 2p) 1.42702 -0.61240 38 O 3 py Ryd( 3p) 0.00017 0.71131 39 O 3 pz Val( 2p) 1.61518 -0.65337 40 O 3 pz Ryd( 3p) 0.00056 0.88607 41 O 3 dxy Ryd( 3d) 0.00000 1.44764 42 O 3 dxz Ryd( 3d) 0.00666 1.65842 43 O 3 dyz Ryd( 3d) 0.00666 1.65842 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.44763 45 O 3 dz2 Ryd( 3d) 0.00846 2.37349 46 H 4 s Val( 1s) 0.63314 -0.13881 47 H 4 s Ryd( 2s) 0.00015 0.38896 48 H 5 s Val( 1s) 0.63314 -0.13881 49 H 5 s Ryd( 2s) 0.00015 0.38896 50 H 6 s Val( 1s) 0.63314 -0.13881 51 H 6 s Ryd( 2s) 0.00015 0.38896 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.86940 2.00000 4.86362 0.00578 6.86940 C 2 0.96463 1.99999 3.00771 0.02766 5.03537 O 3 -0.19537 2.00000 6.17086 0.02452 8.19537 H 4 0.36671 0.00000 0.63314 0.00015 0.63329 H 5 0.36671 0.00000 0.63314 0.00015 0.63329 H 6 0.36671 0.00000 0.63314 0.00015 0.63329 ==================================================================== * Total * 1.00000 5.99999 15.94161 0.05840 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 15.94161 ( 99.6351% of 16) Natural Minimal Basis 21.94160 ( 99.7346% of 22) Natural Rydberg Basis 0.05840 ( 0.2654% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.19)2p( 3.68) C 2 [core]2s( 0.88)2p( 2.12)3s( 0.01)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.70)2p( 4.47)3d( 0.02) H 4 1s( 0.63) H 5 1s( 0.63) H 6 1s( 0.63) 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 21.78319 0.21681 3 7 0 1 0 0 2 2 1.53 21.78319 0.21681 3 7 0 1 0 0 3 2 1.44 21.78319 0.21681 3 7 0 1 0 0 4 2 1.43 20.65867 1.34133 3 5 0 3 0 2 5 2 1.90 21.78319 0.21681 3 7 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 15.78320 ( 98.645% of 16) ================== ============================= Total Lewis 21.78319 ( 99.015% of 22) ----------------------------------------------------- Valence non-Lewis 0.19387 ( 0.881% of 22) Rydberg non-Lewis 0.02293 ( 0.104% of 22) ================== ============================= Total non-Lewis 0.21681 ( 0.985% of 22) ------------------------------------------------------- (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. (1.99999) 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. (1.98069) LP ( 1) O 3 s( 56.21%)p 0.78( 43.69%)d 0.00( 0.09%) 0.0000 0.7496 0.0138 -0.0008 0.0000 0.0000 0.0000 0.0000 0.6609 0.0089 0.0000 0.0000 0.0000 0.0000 -0.0304 5. (1.99885) BD ( 1) C 1- C 2 ( 47.01%) 0.6856* C 1 s( 21.90%)p 3.56( 77.99%)d 0.01( 0.11%) 0.0000 0.4679 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.8830 0.0133 0.0000 0.0000 0.0000 0.0000 0.0337 ( 52.99%) 0.7280* C 2 s( 60.18%)p 0.66( 39.79%)d 0.00( 0.03%) 0.0000 0.7752 0.0298 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6307 0.0106 0.0000 0.0000 0.0000 0.0000 0.0174 6. (1.93742) BD ( 1) C 1- H 4 ( 67.46%) 0.8214* C 1 s( 26.03%)p 2.84( 73.89%)d 0.00( 0.08%) 0.0000 0.5102 -0.0002 -0.0001 -0.8161 0.0065 0.0000 0.0000 -0.2698 -0.0087 0.0000 0.0001 0.0000 0.0256 -0.0116 ( 32.54%) 0.5704* H 4 s(100.00%) 1.0000 0.0006 7. (1.93742) BD ( 1) C 1- H 5 ( 67.46%) 0.8214* C 1 s( 26.03%)p 2.84( 73.89%)d 0.00( 0.08%) 0.0000 0.5102 -0.0002 -0.0001 0.4080 -0.0033 0.7067 -0.0057 -0.2698 -0.0087 0.0222 -0.0001 -0.0001 -0.0128 -0.0116 ( 32.54%) 0.5704* H 5 s(100.00%) 1.0000 0.0006 8. (1.93742) BD ( 1) C 1- H 6 ( 67.46%) 0.8214* C 1 s( 26.03%)p 2.84( 73.89%)d 0.00( 0.08%) 0.0000 0.5102 -0.0002 -0.0001 0.4080 -0.0033 -0.7067 0.0057 -0.2698 -0.0087 -0.0222 -0.0001 0.0001 -0.0128 -0.0116 ( 32.54%) 0.5704* H 6 s(100.00%) 1.0000 0.0006 9. (1.99952) BD ( 1) C 2- O 3 ( 32.86%) 0.5732* C 2 s( 39.98%)p 1.50( 59.87%)d 0.00( 0.15%) 0.0000 0.6293 -0.0614 0.0038 0.0000 0.0000 0.0000 0.0000 0.7724 0.0466 0.0000 0.0000 0.0000 0.0000 0.0384 ( 67.14%) 0.8194* O 3 s( 43.78%)p 1.27( 55.73%)d 0.01( 0.49%) 0.0000 0.6613 -0.0231 0.0014 0.0000 0.0000 0.0000 0.0000 -0.7464 0.0098 0.0000 0.0000 0.0000 0.0000 0.0700 10. (1.99595) BD ( 2) C 2- O 3 ( 29.38%) 0.5420* C 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0579 0.0000 0.0004 0.0000 ( 70.62%) 0.8404* O 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0683 0.0000 0.0000 0.0000 11. (1.99595) BD ( 3) C 2- O 3 ( 29.38%) 0.5420* C 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0148 0.0000 0.0000 -0.0004 0.0000 0.0579 0.0000 0.0000 ( 70.62%) 0.8404* O 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0683 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.00696) BD*( 1) C 1- C 2 ( 52.99%) 0.7280* C 1 s( 21.90%)p 3.56( 77.99%)d 0.01( 0.11%) 0.0000 -0.4679 -0.0007 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.8830 -0.0133 0.0000 0.0000 0.0000 0.0000 -0.0337 ( 47.01%) -0.6856* C 2 s( 60.18%)p 0.66( 39.79%)d 0.00( 0.03%) 0.0000 -0.7752 -0.0298 0.0005 0.0000 0.0000 0.0000 0.0000 0.6307 -0.0106 0.0000 0.0000 0.0000 0.0000 -0.0174 13. (0.00412) BD*( 1) C 1- H 4 ( 32.54%) 0.5704* C 1 s( 26.03%)p 2.84( 73.89%)d 0.00( 0.08%) 0.0000 -0.5102 0.0002 0.0001 0.8161 -0.0065 0.0000 0.0000 0.2698 0.0087 0.0000 -0.0001 0.0000 -0.0256 0.0116 ( 67.46%) -0.8214* H 4 s(100.00%) -1.0000 -0.0006 14. (0.00412) BD*( 1) C 1- H 5 ( 32.54%) 0.5704* C 1 s( 26.03%)p 2.84( 73.89%)d 0.00( 0.08%) 0.0000 -0.5102 0.0002 0.0001 -0.4080 0.0033 -0.7067 0.0057 0.2698 0.0087 -0.0222 0.0001 0.0001 0.0128 0.0116 ( 67.46%) -0.8214* H 5 s(100.00%) -1.0000 -0.0006 15. (0.00412) BD*( 1) C 1- H 6 ( 32.54%) 0.5704* C 1 s( 26.03%)p 2.84( 73.89%)d 0.00( 0.08%) 0.0000 -0.5102 0.0002 0.0001 -0.4080 0.0033 0.7067 -0.0057 0.2698 0.0087 0.0222 0.0001 -0.0001 0.0128 0.0116 ( 67.46%) -0.8214* H 6 s(100.00%) -1.0000 -0.0006 16. (0.01023) BD*( 1) C 2- O 3 ( 67.14%) 0.8194* C 2 s( 39.98%)p 1.50( 59.87%)d 0.00( 0.15%) 0.0000 0.6293 -0.0614 0.0038 0.0000 0.0000 0.0000 0.0000 0.7724 0.0466 0.0000 0.0000 0.0000 0.0000 0.0384 ( 32.86%) -0.5732* O 3 s( 43.78%)p 1.27( 55.73%)d 0.01( 0.49%) 0.0000 0.6613 -0.0231 0.0014 0.0000 0.0000 0.0000 0.0000 -0.7464 0.0098 0.0000 0.0000 0.0000 0.0000 0.0700 17. (0.08217) BD*( 2) C 2- O 3 ( 70.62%) 0.8404* C 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0579 0.0000 0.0004 0.0000 ( 29.38%) -0.5420* O 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0683 0.0000 0.0000 0.0000 18. (0.08217) BD*( 3) C 2- O 3 ( 70.62%) 0.8404* C 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0148 0.0000 0.0000 -0.0004 0.0000 0.0579 0.0000 0.0000 ( 29.38%) -0.5420* O 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0683 0.0000 0.0000 19. (0.00040) RY ( 1) C 1 s( 0.00%)p 1.00( 83.61%)d 0.20( 16.39%) 0.0000 0.0000 0.0000 0.0000 0.0120 0.9143 0.0000 0.0000 0.0000 0.0000 0.0000 0.3771 0.0000 0.1474 0.0000 20. (0.00040) RY ( 2) C 1 s( 0.00%)p 1.00( 83.61%)d 0.20( 16.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 0.9143 0.0000 0.0000 -0.1474 0.0000 0.3771 0.0000 0.0000 21. (0.00017) RY ( 3) C 1 s( 47.35%)p 0.53( 24.94%)d 0.59( 27.71%) 0.0000 0.0025 0.6881 0.0010 0.0000 0.0000 0.0000 0.0000 0.0107 0.4993 0.0000 0.0000 0.0000 0.0000 -0.5264 22. (0.00000) RY ( 4) C 1 s( 41.34%)p 0.05( 2.00%)d 1.37( 56.65%) 23. (0.00000) RY ( 5) C 1 s( 77.12%)p 0.10( 7.79%)d 0.20( 15.10%) 24. (0.00000) RY ( 6) C 1 s( 34.19%)p 1.91( 65.42%)d 0.01( 0.39%) 25. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 26. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 16.26%)d 5.15( 83.74%) 27. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 16.22%)d 5.17( 83.78%) 28. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 29. (0.01521) RY ( 1) C 2 s( 19.81%)p 4.05( 80.18%)d 0.00( 0.01%) 0.0000 0.0408 0.4370 0.0737 0.0000 0.0000 0.0000 0.0000 0.0555 -0.8937 0.0000 0.0000 0.0000 0.0000 -0.0103 30. (0.00203) RY ( 2) C 2 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 -0.0587 -0.4125 0.0000 0.0000 0.0000 0.0000 0.0000 0.9057 0.0000 0.0778 0.0000 31. (0.00203) RY ( 3) C 2 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0587 -0.4125 0.0000 0.0000 -0.0778 0.0000 0.9057 0.0000 0.0000 32. (0.00086) RY ( 4) C 2 s( 88.51%)p 0.12( 10.94%)d 0.01( 0.55%) 0.0000 0.0035 0.7570 -0.5587 0.0000 0.0000 0.0000 0.0000 0.0440 0.3278 0.0000 0.0000 0.0000 0.0000 -0.0739 33. (0.00000) RY ( 5) C 2 s( 0.98%)p 0.12( 0.12%)d99.99( 98.90%) 34. (0.00000) RY ( 6) C 2 s( 90.54%)p 0.10( 9.10%)d 0.00( 0.36%) 35. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 36. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 82.87%)d 0.21( 17.13%) 37. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 82.87%)d 0.21( 17.13%) 38. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 39. (0.00103) RY ( 1) O 3 s( 70.67%)p 0.38( 26.74%)d 0.04( 2.59%) 0.0000 0.0147 0.8375 0.0718 0.0000 0.0000 0.0000 0.0000 -0.0346 -0.5159 0.0000 0.0000 0.0000 0.0000 -0.1609 40. (0.00017) RY ( 2) O 3 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%) 0.0000 0.0000 0.0000 0.0000 0.0078 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0834 0.0000 0.0192 0.0000 41. (0.00017) RY ( 3) O 3 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.9963 0.0000 0.0000 -0.0192 0.0000 0.0834 0.0000 0.0000 42. (0.00002) RY ( 4) O 3 s( 33.21%)p 1.39( 46.27%)d 0.62( 20.52%) 43. (0.00000) RY ( 5) O 3 s( 74.47%)p 0.10( 7.58%)d 0.24( 17.95%) 44. (0.00000) RY ( 6) O 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 45. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 1.16%)d85.06( 98.84%) 46. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 1.16%)d85.06( 98.84%) 47. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 48. (0.00000) RY (10) O 3 s( 21.65%)p 0.92( 19.99%)d 2.70( 58.36%) 49. (0.00015) RY ( 1) H 4 s(100.00%) -0.0006 1.0000 50. (0.00015) RY ( 1) H 5 s(100.00%) -0.0006 1.0000 51. (0.00015) RY ( 1) H 6 s(100.00%) -0.0006 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 =============================================================================== 4. LP ( 1) O 3 -- -- 0.0 0.0 -- -- -- -- 6. BD ( 1) C 1- H 4 108.6 180.0 107.0 180.0 1.6 -- -- -- 7. BD ( 1) C 1- H 5 108.6 60.0 107.0 60.0 1.6 -- -- -- 8. BD ( 1) C 1- H 6 108.6 300.0 107.0 300.0 1.6 -- -- -- 10. BD ( 2) C 2- O 3 0.0 0.0 87.9 0.0 87.9 90.7 0.0 89.3 11. BD ( 3) C 2- O 3 0.0 0.0 87.9 90.0 87.9 90.7 90.0 89.3 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 4. LP ( 1) O 3 12. BD*( 1) C 1- C 2 5.08 1.04 0.065 4. LP ( 1) O 3 29. RY ( 1) C 2 10.79 1.25 0.104 4. LP ( 1) O 3 34. RY ( 6) C 2 0.64 4.19 0.046 5. BD ( 1) C 1- C 2 39. RY ( 1) O 3 1.63 2.83 0.061 6. BD ( 1) C 1- H 4 16. BD*( 1) C 2- O 3 2.93 1.22 0.053 6. BD ( 1) C 1- H 4 17. BD*( 2) C 2- O 3 12.00 0.49 0.069 6. BD ( 1) C 1- H 4 30. RY ( 2) C 2 0.87 2.44 0.041 7. BD ( 1) C 1- H 5 16. BD*( 1) C 2- O 3 2.93 1.22 0.053 7. BD ( 1) C 1- H 5 17. BD*( 2) C 2- O 3 3.00 0.49 0.034 7. BD ( 1) C 1- H 5 18. BD*( 3) C 2- O 3 9.00 0.49 0.059 7. BD ( 1) C 1- H 5 31. RY ( 3) C 2 0.65 2.44 0.036 8. BD ( 1) C 1- H 6 16. BD*( 1) C 2- O 3 2.93 1.22 0.053 8. BD ( 1) C 1- H 6 17. BD*( 2) C 2- O 3 3.00 0.49 0.034 8. BD ( 1) C 1- H 6 18. BD*( 3) C 2- O 3 9.00 0.49 0.059 8. BD ( 1) C 1- H 6 31. RY ( 3) C 2 0.65 2.44 0.036 9. BD ( 1) C 2- O 3 12. BD*( 1) C 1- C 2 0.55 1.51 0.026 10. BD ( 2) C 2- O 3 13. BD*( 1) C 1- H 4 1.19 0.95 0.030 11. BD ( 3) C 2- O 3 14. BD*( 1) C 1- H 5 0.90 0.95 0.026 11. BD ( 3) C 2- O 3 15. BD*( 1) C 1- H 6 0.90 0.95 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H3O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.50476 2. CR ( 1) C 2 1.99999 -10.65648 3. CR ( 1) O 3 2.00000 -19.56273 4. LP ( 1) O 3 1.98069 -0.90075 29(v),12(v),34(v) 5. BD ( 1) C 1- C 2 1.99885 -0.96452 39(v) 6. BD ( 1) C 1- H 4 1.93742 -0.76476 17(v),16(v),30(v) 7. BD ( 1) C 1- H 5 1.93742 -0.76476 18(v),17(v),16(v),31(v) 8. BD ( 1) C 1- H 6 1.93742 -0.76476 18(v),17(v),16(v),31(v) 9. BD ( 1) C 2- O 3 1.99952 -1.37076 12(g) 10. BD ( 2) C 2- O 3 1.99595 -0.76116 13(v) 11. BD ( 3) C 2- O 3 1.99595 -0.76116 14(v),15(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- C 2 0.00696 0.13734 13. BD*( 1) C 1- H 4 0.00412 0.18402 14. BD*( 1) C 1- H 5 0.00412 0.18402 15. BD*( 1) C 1- H 6 0.00412 0.18402 16. BD*( 1) C 2- O 3 0.01023 0.45928 17. BD*( 2) C 2- O 3 0.08217 -0.27310 18. BD*( 3) C 2- O 3 0.08217 -0.27310 19. RY ( 1) C 1 0.00040 0.62907 20. RY ( 2) C 1 0.00040 0.62907 21. RY ( 3) C 1 0.00017 1.44118 22. RY ( 4) C 1 0.00000 1.62238 23. RY ( 5) C 1 0.00000 3.15558 24. RY ( 6) C 1 0.00000 1.03945 25. RY ( 7) C 1 0.00000 1.60710 26. RY ( 8) C 1 0.00000 1.44608 27. RY ( 9) C 1 0.00000 1.44393 28. RY (10) C 1 0.00000 1.60495 29. RY ( 1) C 2 0.01521 0.35366 30. RY ( 2) C 2 0.00203 1.67909 31. RY ( 3) C 2 0.00203 1.67909 32. RY ( 4) C 2 0.00086 0.82361 33. RY ( 5) C 2 0.00000 2.79330 34. RY ( 6) C 2 0.00000 3.29074 35. RY ( 7) C 2 0.00000 1.38255 36. RY ( 8) C 2 0.00000 0.57609 37. RY ( 9) C 2 0.00000 0.57609 38. RY (10) C 2 0.00000 1.38255 39. RY ( 1) O 3 0.00103 1.86965 40. RY ( 2) O 3 0.00017 0.70034 41. RY ( 3) O 3 0.00017 0.70034 42. RY ( 4) O 3 0.00002 1.51488 43. RY ( 5) O 3 0.00000 3.44903 44. RY ( 6) O 3 0.00000 1.44737 45. RY ( 7) O 3 0.00000 1.67161 46. RY ( 8) O 3 0.00000 1.67161 47. RY ( 9) O 3 0.00000 1.44737 48. RY (10) O 3 0.00000 1.93192 49. RY ( 1) H 4 0.00015 0.38863 50. RY ( 1) H 5 0.00015 0.38863 51. RY ( 1) H 6 0.00015 0.38863 ------------------------------- Total Lewis 21.78319 ( 99.0145%) Valence non-Lewis 0.19387 ( 0.8812%) Rydberg non-Lewis 0.02293 ( 0.1042%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 1 END BOND S 1 2 S 1 4 S 1 5 S 1 6 T 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 966214 words of 99980070 available 6 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 12 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.21681, f(w)=0.87719 converged after 23 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.21681 0.02262 0.87719 0.92334 0.92334 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 1 0 1 1 1 2. C 1 0 3 0 0 0 3. O 0 3 1 0 0 0 4. H 1 0 0 0 0 0 5. H 1 0 0 0 0 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 90.03 2 (2) 3.05 C 1- C 2, ( C 1- H 4), ( C 2- O 3), O 3 3 (3) 3.04 C 1- C 2, ( C 1- H 5), ( C 2- O 3), O 3 4 (3) 3.04 C 1- C 2, ( C 1- H 6), ( C 2- O 3), O 3 5 0.66 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 6 0.19 C 1- C 2, ( C 1- H 4), ( C 2- O 3), H 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0066 1.0866 0.0000 0.9676 0.9696 0.9696 c --- 0.9359 0.0000 0.6297 0.6310 0.6310 i --- 0.1507 0.0000 0.3380 0.3387 0.3387 2. C t 1.0866 0.0000 2.9134 0.0000 0.0000 0.0000 c 0.9359 --- 1.7772 0.0000 0.0000 0.0000 i 0.1507 --- 1.1363 0.0000 0.0000 0.0000 3. O t 0.0000 2.9134 1.0846 0.0000 0.0000 0.0000 c 0.0000 1.7772 --- 0.0000 0.0000 0.0000 i 0.0000 1.1363 --- 0.0000 0.0000 0.0000 4. H t 0.9676 0.0000 0.0000 0.0019 0.0000 0.0000 c 0.6297 0.0000 0.0000 --- 0.0000 0.0000 i 0.3380 0.0000 0.0000 --- 0.0000 0.0000 5. H t 0.9696 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6310 0.0000 0.0000 0.0000 --- 0.0000 i 0.3387 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9696 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6310 0.0000 0.0000 0.0000 0.0000 --- i 0.3387 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9934 2.8274 1.1660 2. C 4.0000 2.7130 1.2870 3. O 2.9134 1.7772 1.1363 4. H 0.9676 0.6297 0.3380 5. H 0.9696 0.6310 0.3387 6. H 0.9696 0.6310 0.3387 $NRTSTR STR ! Wgt = 90.03% LONE 3 1 END BOND S 1 2 S 1 4 S 1 5 S 1 6 T 2 3 END END $END Maximum scratch memory used by NBO was 1112831 words Maximum scratch memory used by G09NBO was 21614 words Read Unf file /scratch/webmo-13362/94951/Gau-25675.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H3O(+1) acylium cation NAtoms= 6 NBasis= 51 NBsUse= 51 ICharg= 1 Multip= 1 NE= 22 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= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -152.923535046 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C2H3O1(1+)\BESSELMAN\11-Mar-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C2H3O(+1) acylium cation\\1,1\C,0,0.,0.,0.\C,0,0.,0.,1.434151\O,0 ,0.,0.,2.558319\H,0,0.,1.043203,-0.350708\H,0,0.903441,-0.521602,-0.35 0708\H,0,-0.903441,-0.521602,-0.350708\\Version=EM64L-G09RevD.01\State =1-A\HF=-152.923535\RMSD=3.568e-09\Dipole=0.,0.,-1.092932\Quadrupole=- 1.0424161,-1.0424161,2.0848322,0.,0.,0.\PG=C03 [C3(C1C1O1),X(H3)]\\@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 17.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 11 12:11:50 2017.