Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146494/Gau-2730674.inp" -scrdir="/scratch/webmo-1704971/146494/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2730676. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Aug-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------- C2H3O(+1) acylium ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.43428 O 0. 0. 2.5585 H 0. 1.04307 -0.3513 H 0.90332 -0.52154 -0.3513 H -0.90332 -0.52154 -0.3513 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 1.434281 3 8 0 0.000000 0.000000 2.558502 4 1 0 0.000000 1.043069 -0.351301 5 1 0 0.903324 -0.521535 -0.351301 6 1 0 -0.903324 -0.521535 -0.351301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434281 0.000000 3 O 2.558502 1.124221 0.000000 4 H 1.100639 2.067921 3.091108 0.000000 5 H 1.100639 2.067921 3.091108 1.806649 0.000000 6 H 1.100639 2.067921 3.091108 1.806649 1.806648 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 -1.218252 2 6 0 0.000000 -0.000000 0.216029 3 8 0 0.000000 -0.000000 1.340250 4 1 0 -1.043069 0.000000 -1.569553 5 1 0 0.521535 0.903324 -1.569553 6 1 0 0.521535 -0.903324 -1.569553 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6330629 9.0751769 9.0751769 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 64.0517000755 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= 2.39D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=1753283. 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) = -152.923535109 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -- -19.56307 -10.65656 -10.50479 -1.46431 -1.08221 Alpha occ. eigenvalues -- -0.84273 -0.78166 -0.78166 -0.77916 -0.69332 Alpha occ. eigenvalues -- -0.69332 Alpha virt. eigenvalues -- -0.31836 -0.31836 -0.16419 -0.09797 -0.07303 Alpha virt. eigenvalues -- -0.07303 0.03367 0.23728 0.23728 0.28191 Alpha virt. eigenvalues -- 0.36198 0.36198 0.49864 0.51695 0.58726 Alpha virt. eigenvalues -- 0.58726 0.62475 0.71700 0.71700 0.75143 Alpha virt. eigenvalues -- 1.09461 1.09461 1.11803 1.16863 1.16863 Alpha virt. eigenvalues -- 1.43074 1.60897 1.60897 1.66289 1.66289 Alpha virt. eigenvalues -- 1.90346 1.93352 1.93352 2.48570 2.48570 Alpha virt. eigenvalues -- 2.64382 2.83078 3.73341 3.99783 4.35660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.56307 -10.65656 -10.50479 -1.46431 -1.08221 1 1 C 1S 0.00007 0.00111 0.99288 -0.00566 -0.17848 2 2S -0.00001 -0.00044 0.05045 0.01237 0.34673 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 0.10693 6 3S -0.00435 0.00987 -0.01896 -0.06095 0.30117 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 -0.00252 -0.03131 0.01785 10 4XX 0.00009 -0.00018 -0.00924 -0.00055 -0.00220 11 4YY 0.00009 -0.00018 -0.00924 -0.00055 -0.00220 12 4ZZ 0.00074 -0.00094 -0.00900 0.00316 0.00464 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 -0.12554 -0.10511 17 2S -0.00016 0.04992 -0.00023 0.23783 0.22735 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 0.22460 -0.23971 21 3S -0.00288 -0.00656 0.00601 0.06809 0.12453 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 -0.10678 -0.04530 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 0.43113 -0.09142 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 -0.19411 -0.00386 36 3S 0.01874 -0.01364 0.00088 0.41701 -0.05654 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 -0.06347 -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 -- -0.84273 -0.78166 -0.78166 -0.77916 -0.69332 1 1 C 1S -0.06730 -0.00000 -0.00000 -0.05603 -0.00000 2 2S 0.13322 0.00000 0.00000 0.10837 -0.00000 3 2PX -0.00000 0.00000 0.21729 -0.00000 0.42387 4 2PY -0.00000 0.21729 -0.00000 -0.00000 0.00000 5 2PZ -0.16787 -0.00000 -0.00000 -0.34775 -0.00000 6 3S 0.21993 -0.00000 -0.00000 0.16543 0.00000 7 3PX 0.00000 0.00000 0.09531 -0.00000 0.22452 8 3PY 0.00000 0.09531 -0.00000 -0.00000 0.00000 9 3PZ -0.02491 -0.00000 -0.00000 -0.11691 0.00000 10 4XX 0.00779 -0.00000 -0.00817 0.01456 -0.01836 11 4YY 0.00779 0.00000 0.00817 0.01456 0.01836 12 4ZZ -0.01951 -0.00000 -0.00000 -0.02280 0.00000 13 4XY 0.00000 0.00943 -0.00000 -0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00796 -0.00000 -0.00720 15 4YZ 0.00000 0.00796 -0.00000 -0.00000 -0.00000 16 2 C 1S 0.12655 0.00000 0.00000 0.04798 0.00000 17 2S -0.30022 -0.00000 -0.00000 -0.10727 0.00000 18 2PX 0.00000 0.00000 0.37131 -0.00000 -0.07761 19 2PY -0.00000 0.37131 -0.00000 -0.00000 -0.00000 20 2PZ -0.07244 0.00000 0.00000 0.37297 0.00000 21 3S -0.24103 -0.00000 -0.00000 -0.15056 0.00000 22 3PX -0.00000 0.00000 0.13298 -0.00000 -0.03146 23 3PY -0.00000 0.13298 -0.00000 -0.00000 -0.00000 24 3PZ 0.06245 -0.00000 -0.00000 0.05603 0.00000 25 4XX 0.01201 -0.00000 -0.00068 -0.00255 -0.00162 26 4YY 0.01201 0.00000 0.00068 -0.00255 0.00162 27 4ZZ 0.01332 0.00000 -0.00000 0.00566 0.00000 28 4XY -0.00000 0.00079 -0.00000 -0.00000 0.00000 29 4XZ -0.00000 0.00000 0.02066 -0.00000 -0.03710 30 4YZ 0.00000 0.02066 -0.00000 -0.00000 -0.00000 31 3 O 1S -0.10889 0.00000 0.00000 0.04251 0.00000 32 2S 0.26143 -0.00000 -0.00000 -0.09577 0.00000 33 2PX -0.00000 0.00000 0.46044 -0.00000 -0.33216 34 2PY 0.00000 0.46044 -0.00000 -0.00000 -0.00000 35 2PZ 0.42987 -0.00000 -0.00000 -0.34188 0.00000 36 3S 0.36566 0.00000 0.00000 -0.20229 -0.00000 37 3PX 0.00000 0.00000 0.23849 -0.00000 -0.19706 38 3PY 0.00000 0.23849 -0.00000 -0.00000 -0.00000 39 3PZ 0.18526 -0.00000 -0.00000 -0.13273 0.00000 40 4XX 0.00784 0.00000 0.00002 -0.00420 0.00003 41 4YY 0.00784 -0.00000 -0.00002 -0.00420 -0.00003 42 4ZZ -0.03112 0.00000 -0.00000 0.01876 0.00000 43 4XY 0.00000 -0.00003 0.00000 -0.00000 -0.00000 44 4XZ -0.00000 -0.00000 -0.03479 0.00000 0.01831 45 4YZ -0.00000 -0.03479 0.00000 0.00000 0.00000 46 4 H 1S 0.08045 -0.00000 -0.10505 0.11458 -0.24323 47 2S 0.02805 -0.00000 -0.04504 0.04946 -0.13188 48 5 H 1S 0.08045 0.09098 0.05253 0.11458 0.12162 49 2S 0.02805 0.03901 0.02252 0.04946 0.06594 50 6 H 1S 0.08045 -0.09098 0.05253 0.11458 0.12162 51 2S 0.02805 -0.03901 0.02252 0.04946 0.06594 11 12 13 14 15 O V V V V Eigenvalues -- -0.69332 -0.31836 -0.31836 -0.16419 -0.09797 1 1 C 1S 0.00000 -0.00000 0.00000 0.13863 -0.04844 2 2S 0.00000 -0.00000 -0.00000 -0.30634 0.08189 3 2PX -0.00000 -0.00000 -0.05962 -0.00000 -0.00000 4 2PY 0.42387 -0.05962 0.00000 0.00000 -0.00000 5 2PZ -0.00000 0.00000 -0.00000 -0.24886 -0.44422 6 3S -0.00000 0.00000 0.00000 -1.36232 0.93508 7 3PX -0.00000 0.00000 0.06754 -0.00000 -0.00000 8 3PY 0.22452 0.06754 -0.00000 0.00000 -0.00000 9 3PZ -0.00000 0.00000 0.00000 -0.04178 -1.15675 10 4XX 0.00000 0.00000 0.01111 -0.00073 -0.01667 11 4YY -0.00000 -0.00000 -0.01111 -0.00073 -0.01667 12 4ZZ 0.00000 -0.00000 -0.00000 0.00975 0.02587 13 4XY 0.02120 -0.01283 0.00000 -0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04214 -0.00000 -0.00000 15 4YZ -0.00720 0.04214 -0.00000 -0.00000 0.00000 16 2 C 1S -0.00000 0.00000 0.00000 -0.08253 -0.08685 17 2S -0.00000 0.00000 0.00000 0.07503 0.20360 18 2PX 0.00000 0.00000 0.58762 -0.00000 0.00000 19 2PY -0.07761 0.58762 -0.00000 -0.00000 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0.00030 31 32 33 34 35 31 3 O 1S 2.08105 32 2S -0.04543 0.54478 33 2PX 0.00000 0.00000 0.64466 34 2PY 0.00000 0.00000 0.00000 0.64466 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.67874 36 3S -0.03864 0.45876 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.17580 -0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.17580 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13784 40 4XX -0.00047 -0.00367 0.00000 0.00000 0.00000 41 4YY -0.00047 -0.00367 0.00000 0.00000 0.00000 42 4ZZ -0.00034 -0.00654 0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 -0.00010 -0.00000 0.00005 48 5 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 49 2S 0.00000 0.00001 -0.00002 -0.00007 0.00005 50 6 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 51 2S 0.00000 0.00001 -0.00002 -0.00007 0.00005 36 37 38 39 40 36 3S 0.70452 37 3PX 0.00000 0.19143 38 3PY 0.00000 0.00000 0.19143 39 3PZ 0.00000 0.00000 0.00000 0.11283 40 4XX -0.00267 0.00000 0.00000 0.00000 0.00066 41 4YY -0.00267 0.00000 0.00000 0.00000 0.00022 42 4ZZ -0.01577 0.00000 0.00000 0.00000 -0.00026 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 0.00000 -0.00007 0.00000 0.00002 -0.00000 47 2S -0.00008 -0.00071 0.00000 0.00015 0.00000 48 5 H 1S 0.00000 -0.00002 -0.00006 0.00002 0.00000 49 2S -0.00008 -0.00018 -0.00053 0.00015 0.00000 50 6 H 1S 0.00000 -0.00002 -0.00006 0.00002 0.00000 51 2S -0.00008 -0.00018 -0.00053 0.00015 0.00000 41 42 43 44 45 41 4YY 0.00066 42 4ZZ -0.00026 0.00294 43 4XY -0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00309 45 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00309 46 4 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 47 2S 0.00000 0.00000 -0.00000 -0.00001 -0.00000 48 5 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -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 0.19680 47 2S 0.05905 0.04535 48 5 H 1S -0.00023 -0.00296 0.19680 49 2S -0.00296 -0.00504 0.05905 0.04535 50 6 H 1S -0.00023 -0.00296 -0.00023 -0.00296 0.19680 51 2S -0.00296 -0.00504 -0.00296 -0.00504 0.05905 51 51 2S 0.04535 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.68681 3 2PX 0.78304 4 2PY 0.78304 5 2PZ 0.61167 6 3S 0.68899 7 3PX 0.41327 8 3PY 0.41327 9 3PZ 0.15913 10 4XX 0.00932 11 4YY 0.00932 12 4ZZ -0.00170 13 4XY 0.00648 14 4XZ 0.00206 15 4YZ 0.00206 16 2 C 1S 1.99283 17 2S 0.79617 18 2PX 0.48938 19 2PY 0.48938 20 2PZ 0.85257 21 3S 0.36453 22 3PX 0.18391 23 3PY 0.18391 24 3PZ -0.04155 25 4XX -0.03151 26 4YY -0.03151 27 4ZZ 0.02705 28 4XY 0.00003 29 4XZ 0.02739 30 4YZ 0.02739 31 3 O 1S 1.99258 32 2S 0.95001 33 2PX 0.90181 34 2PY 0.90181 35 2PZ 1.01122 36 3S 1.02596 37 3PX 0.48025 38 3PY 0.48025 39 3PZ 0.35685 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 0.48837 47 2S 0.17851 48 5 H 1S 0.48837 49 2S 0.17851 50 6 H 1S 0.48837 51 2S 0.17851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216640 0.320534 -0.032872 0.351432 0.351432 0.351432 2 C 0.320534 4.388376 0.686174 -0.021700 -0.021700 -0.021700 3 O -0.032872 0.686174 7.459681 -0.000739 -0.000739 -0.000739 4 H 0.351432 -0.021700 -0.000739 0.360254 -0.011182 -0.011182 5 H 0.351432 -0.021700 -0.000739 -0.011182 0.360254 -0.011182 6 H 0.351432 -0.021700 -0.000739 -0.011182 -0.011182 0.360254 Mulliken charges: 1 1 C -0.558597 2 C 0.670015 3 O -0.110766 4 H 0.333116 5 H 0.333116 6 H 0.333116 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.440751 2 C 0.670015 3 O -0.110766 Electronic spatial extent (au): = 149.8000 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7789 Tot= 2.7789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7951 YY= -13.7951 ZZ= -9.5808 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4048 YY= -1.4048 ZZ= 2.8096 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3372 YYY= 0.0000 ZZZ= -4.0682 XYY= 1.3372 XXY= 0.0000 XXZ= -0.8309 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8309 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.0778 YYYY= -16.0778 ZZZZ= -118.4026 XXXY= 0.0000 XXXZ= 2.2168 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -5.3593 XXZZ= -20.9274 YYZZ= -20.9274 XXYZ= -0.0000 YYXZ= -2.2168 ZZXY= 0.0000 N-N= 6.405170007552D+01 E-N=-4.780116727770D+02 KE= 1.514581516481D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.563074 29.025048 2 O -10.656563 15.883096 3 O -10.504791 15.879950 4 O -1.464313 2.932469 5 O -1.082208 1.541477 6 O -0.842733 2.462424 7 O -0.781657 1.707661 8 O -0.781657 1.707662 9 O -0.779157 1.772371 10 O -0.693324 1.408459 11 O -0.693324 1.408459 12 V -0.318360 2.033020 13 V -0.318360 2.033021 14 V -0.164190 1.687351 15 V -0.097974 1.423556 16 V -0.073034 1.043782 17 V -0.073034 1.043783 18 V 0.033671 1.254463 19 V 0.237283 1.832877 20 V 0.237284 1.832876 21 V 0.281911 2.109915 22 V 0.361983 1.793393 23 V 0.361983 1.793393 24 V 0.498636 2.951406 25 V 0.516946 2.181341 26 V 0.587259 2.490539 27 V 0.587259 2.490539 28 V 0.624750 2.930584 29 V 0.716997 3.119612 30 V 0.716997 3.119611 31 V 0.751426 3.286235 32 V 1.094612 2.697854 33 V 1.094612 2.697854 34 V 1.118031 2.375980 35 V 1.168630 2.625625 36 V 1.168630 2.625625 37 V 1.430744 2.906354 38 V 1.608965 3.148209 39 V 1.608965 3.148208 40 V 1.662893 3.205206 41 V 1.662893 3.205206 42 V 1.903456 4.034210 43 V 1.933517 3.601687 44 V 1.933517 3.601687 45 V 2.485702 4.164767 46 V 2.485702 4.164767 47 V 2.643820 5.341737 48 V 2.830784 6.277717 49 V 3.733412 10.114356 50 V 3.997831 10.564366 51 V 4.356598 11.522195 Total kinetic energy from orbitals= 1.514581516481D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H3O(+1) acylium Storage needed: 8091 in NPA, 10608 in NBO ( 104857360 available) GSVD: LWork= 1641 too small for GESVD, short by 99 words or 99 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99919 -10.38002 2 C 1 S Val( 2S) 1.18293 -0.59588 3 C 1 S Ryd( 3S) 0.00026 1.20016 4 C 1 S Ryd( 4S) 0.00001 3.71696 5 C 1 px Val( 2p) 1.33132 -0.41326 6 C 1 px Ryd( 3p) 0.00043 0.36228 7 C 1 py Val( 2p) 1.33132 -0.41326 8 C 1 py Ryd( 3p) 0.00043 0.36228 9 C 1 pz Val( 2p) 1.02107 -0.40081 10 C 1 pz Ryd( 3p) 0.00096 0.27991 11 C 1 dxy Ryd( 3d) 0.00089 1.74734 12 C 1 dxz Ryd( 3d) 0.00007 1.61069 13 C 1 dyz Ryd( 3d) 0.00007 1.61069 14 C 1 dx2y2 Ryd( 3d) 0.00089 1.74734 15 C 1 dz2 Ryd( 3d) 0.00133 2.06091 16 C 2 S Cor( 1S) 1.99958 -10.53617 17 C 2 S Val( 2S) 0.88120 -0.53759 18 C 2 S Ryd( 3S) 0.00782 1.03923 19 C 2 S Ryd( 4S) 0.00039 3.04617 20 C 2 px Val( 2p) 0.64357 -0.42762 21 C 2 px Ryd( 3p) 0.00035 0.26251 22 C 2 py Val( 2p) 0.64357 -0.42762 23 C 2 py Ryd( 3p) 0.00035 0.26251 24 C 2 pz Val( 2p) 0.83231 -0.18698 25 C 2 pz Ryd( 3p) 0.01328 0.41136 26 C 2 dxy Ryd( 3d) 0.00001 1.39581 27 C 2 dxz Ryd( 3d) 0.00208 2.09510 28 C 2 dyz Ryd( 3d) 0.00208 2.09510 29 C 2 dx2y2 Ryd( 3d) 0.00001 1.39581 30 C 2 dz2 Ryd( 3d) 0.00090 2.84445 31 O 3 S Cor( 1S) 1.99979 -19.26978 32 O 3 S Val( 2S) 1.70021 -1.27054 33 O 3 S Ryd( 3S) 0.00332 1.87317 34 O 3 S Ryd( 4S) 0.00001 3.61700 35 O 3 px Val( 2p) 1.42694 -0.61215 36 O 3 px Ryd( 3p) 0.00017 0.70826 37 O 3 py Val( 2p) 1.42694 -0.61215 38 O 3 py Ryd( 3p) 0.00017 0.70826 39 O 3 pz Val( 2p) 1.61693 -0.68827 40 O 3 pz Ryd( 3p) 0.00068 0.88476 41 O 3 dxy Ryd( 3d) 0.00000 1.43123 42 O 3 dxz Ryd( 3d) 0.00735 1.54497 43 O 3 dyz Ryd( 3d) 0.00735 1.54497 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.43123 45 O 3 dz2 Ryd( 3d) 0.00900 2.34570 46 H 4 S Val( 1S) 0.63388 -0.15146 47 H 4 S Ryd( 2S) 0.00028 0.38008 48 H 5 S Val( 1S) 0.63388 -0.15146 49 H 5 S Ryd( 2S) 0.00028 0.38008 50 H 6 S Val( 1S) 0.63388 -0.15146 51 H 6 S Ryd( 2S) 0.00028 0.38008 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.87116 1.99919 4.86664 0.00533 6.87116 C 2 0.97249 1.99958 3.00065 0.02728 5.02751 O 3 -0.19886 1.99979 6.17102 0.02805 8.19886 H 4 0.36584 0.00000 0.63388 0.00028 0.63416 H 5 0.36584 0.00000 0.63388 0.00028 0.63416 H 6 0.36584 0.00000 0.63388 0.00028 0.63416 ======================================================================= * Total * 1.00000 5.99856 15.93994 0.06150 22.00000 Natural Population -------------------------------------------------------- Core 5.99856 ( 99.9760% of 6) Valence 15.93994 ( 99.6246% of 16) Natural Minimal Basis 21.93850 ( 99.7205% of 22) Natural Rydberg Basis 0.06150 ( 0.2795% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.77962 0.22038 3 7 0 1 0 0 0.19 2(2) 1.90 21.77962 0.22038 3 7 0 1 0 0 0.19 3(1) 1.80 21.77962 0.22038 3 7 0 1 0 0 0.19 4(2) 1.80 21.77962 0.22038 3 7 0 1 0 0 0.19 5(1) 1.70 21.77962 0.22038 3 7 0 1 0 0 0.19 6(2) 1.70 21.77962 0.22038 3 7 0 1 0 0 0.19 7(1) 1.60 21.77962 0.22038 3 7 0 1 0 0 0.19 8(2) 1.60 21.77962 0.22038 3 7 0 1 0 0 0.19 9(1) 1.50 21.77962 0.22038 3 7 0 1 0 0 0.19 10(2) 1.50 21.77962 0.22038 3 7 0 1 0 0 0.19 11(1) 1.90 21.77962 0.22038 3 7 0 1 0 0 0.19 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99855 ( 99.976% of 6) Valence Lewis 15.78106 ( 98.632% of 16) ================== ============================ Total Lewis 21.77962 ( 98.998% of 22) ----------------------------------------------------- Valence non-Lewis 0.19559 ( 0.889% of 22) Rydberg non-Lewis 0.02480 ( 0.113% of 22) ================== ============================ Total non-Lewis 0.22038 ( 1.002% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99809) BD ( 1) C 1 - C 2 ( 47.26%) 0.6875* C 1 s( 21.74%)p 3.60( 78.18%)d 0.00( 0.09%) 0.0000 0.4662 -0.0049 0.0014 0.0000 -0.0000 -0.0000 0.0000 0.8840 0.0176 -0.0000 0.0000 -0.0000 -0.0000 0.0296 ( 52.74%) 0.7262* C 2 s( 60.55%)p 0.65( 39.43%)d 0.00( 0.02%) -0.0001 0.7774 0.0344 0.0004 0.0000 -0.0000 0.0000 0.0000 -0.6278 0.0133 0.0000 0.0000 0.0000 0.0000 0.0138 2. (1.93708) BD ( 1) C 1 - H 4 ( 67.42%) 0.8211* C 1 s( 26.09%)p 2.83( 73.86%)d 0.00( 0.06%) 0.0003 -0.5108 -0.0012 0.0003 0.8162 -0.0078 0.0000 -0.0000 0.2688 0.0091 0.0000 0.0011 0.0000 -0.0211 0.0104 ( 32.58%) 0.5707* H 4 s(100.00%) -1.0000 -0.0007 3. (1.93708) BD ( 1) C 1 - H 5 ( 67.42%) 0.8211* C 1 s( 26.09%)p 2.83( 73.86%)d 0.00( 0.06%) -0.0003 0.5108 0.0012 -0.0003 0.4081 -0.0039 0.7068 -0.0067 -0.2688 -0.0091 0.0182 0.0006 0.0010 -0.0105 -0.0104 ( 32.58%) 0.5707* H 5 s(100.00%) 1.0000 0.0007 4. (1.93708) BD ( 1) C 1 - H 6 ( 67.42%) 0.8211* C 1 s( 26.09%)p 2.83( 73.86%)d 0.00( 0.06%) -0.0003 0.5108 0.0012 -0.0003 0.4081 -0.0039 -0.7068 0.0067 -0.2688 -0.0091 -0.0182 0.0006 -0.0010 -0.0105 -0.0104 ( 32.58%) 0.5707* H 6 s(100.00%) 1.0000 0.0007 5. (1.99931) BD ( 1) C 2 - O 3 ( 32.76%) 0.5724* C 2 s( 39.81%)p 1.51( 60.09%)d 0.00( 0.10%) -0.0001 0.6270 -0.0702 -0.0038 0.0000 0.0000 0.0000 0.0000 0.7742 0.0391 0.0000 0.0000 0.0000 -0.0000 0.0319 ( 67.24%) 0.8200* O 3 s( 44.14%)p 1.25( 55.34%)d 0.01( 0.52%) 0.0000 0.6636 -0.0309 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.7438 0.0101 0.0000 -0.0000 0.0000 -0.0000 0.0723 6. (1.99596) BD ( 2) C 2 - O 3 ( 29.35%) 0.5418* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 -0.0000 -0.0000 -0.0000 0.9987 -0.0107 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0491 0.0000 0.0004 -0.0000 ( 70.65%) 0.8405* O 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) -0.0000 -0.0000 0.0000 0.0000 0.9974 -0.0020 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0714 0.0000 0.0000 -0.0000 7. (1.99596) BD ( 3) C 2 - O 3 ( 29.35%) 0.5418* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0107 0.0000 0.0000 -0.0004 0.0000 0.0491 0.0000 0.0000 ( 70.65%) 0.8405* O 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0020 0.0000 0.0000 -0.0000 0.0000 -0.0714 0.0000 0.0000 8. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 9. (1.99958) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 10. (1.99979) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 11. (1.98048) LP ( 1) O 3 s( 55.91%)p 0.79( 44.00%)d 0.00( 0.09%) -0.0004 0.7475 0.0186 0.0005 0.0000 0.0000 0.0000 0.0000 0.6633 0.0088 0.0000 -0.0000 0.0000 -0.0000 -0.0306 12. (0.00057) RY*( 1) C 1 s( 38.31%)p 1.47( 56.32%)d 0.14( 5.36%) -0.0000 -0.0035 0.6187 0.0192 -0.0000 -0.0000 0.0000 -0.0000 0.0124 -0.7504 0.0000 -0.0000 0.0000 -0.0000 0.2315 13. (0.00039) RY*( 2) C 1 s( 0.00%)p 1.00( 81.39%)d 0.23( 18.61%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0114 0.9021 0.0000 0.0000 -0.1301 -0.0000 0.4113 0.0000 0.0000 14. (0.00039) RY*( 3) C 1 s( 0.00%)p 1.00( 81.39%)d 0.23( 18.61%) -0.0000 0.0000 0.0000 -0.0000 0.0114 0.9021 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4113 -0.0000 0.1301 0.0000 15. (0.00010) RY*( 4) C 1 s( 17.81%)p 1.80( 31.99%)d 2.82( 50.20%) 16. (0.00000) RY*( 5) C 1 s( 43.99%)p 0.27( 11.71%)d 1.01( 44.30%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.11%)d46.50( 97.89%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 17.21%)d 4.81( 82.79%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 16.57%)d 5.03( 83.43%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.47%)d67.13( 98.53%) 21. (0.00000) RY*(10) C 1 s( 99.89%)p 0.00( 0.09%)d 0.00( 0.02%) 22. (0.01561) RY*( 1) C 2 s( 22.35%)p 3.47( 77.62%)d 0.00( 0.03%) 0.0000 0.0383 0.4660 -0.0701 0.0000 0.0000 -0.0000 -0.0000 0.0546 -0.8793 -0.0000 -0.0000 -0.0000 -0.0000 0.0171 23. (0.00182) RY*( 2) C 2 s( 0.00%)p 1.00( 20.98%)d 3.77( 79.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0484 -0.4554 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8846 0.0000 0.0881 0.0000 24. (0.00182) RY*( 3) C 2 s( 0.00%)p 1.00( 20.98%)d 3.77( 79.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0484 -0.4554 0.0000 0.0000 -0.0881 0.0000 0.8846 0.0000 0.0000 25. (0.00098) RY*( 4) C 2 s( 82.94%)p 0.15( 12.32%)d 0.06( 4.74%) 0.0000 0.0086 0.7361 0.5362 -0.0000 -0.0000 0.0000 0.0000 0.0539 0.3468 0.0000 0.0000 0.0000 0.0000 -0.2177 26. (0.00005) RY*( 5) C 2 s( 69.88%)p 0.15( 10.15%)d 0.29( 19.98%) 27. (0.00001) RY*( 6) C 2 s( 24.46%)p 0.02( 0.40%)d 3.07( 75.14%) 28. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 79.10%)d 0.26( 20.90%) 29. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 79.10%)d 0.26( 20.90%) 30. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 31. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 32. (0.00173) RY*( 1) O 3 s( 77.29%)p 0.26( 19.90%)d 0.04( 2.81%) 0.0000 0.0160 0.8785 -0.0292 -0.0000 -0.0000 0.0000 0.0000 -0.0445 -0.4439 0.0000 -0.0000 0.0000 -0.0000 -0.1675 33. (0.00018) RY*( 2) O 3 s( 0.00%)p 1.00( 97.98%)d 0.02( 2.02%) 0.0000 0.0000 -0.0000 0.0000 -0.0080 0.9898 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1396 0.0000 0.0271 -0.0000 34. (0.00018) RY*( 3) O 3 s( 0.00%)p 1.00( 97.98%)d 0.02( 2.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.9898 0.0000 0.0000 -0.0271 0.0000 -0.1396 0.0000 0.0000 35. (0.00011) RY*( 4) O 3 s( 21.94%)p 2.08( 45.56%)d 1.48( 32.50%) -0.0000 -0.0204 0.4466 -0.1398 -0.0000 0.0000 0.0000 0.0000 0.0280 0.6744 0.0000 -0.0000 0.0000 0.0000 0.5701 36. (0.00000) RY*( 5) O 3 s( 98.75%)p 0.01( 0.67%)d 0.01( 0.59%) 37. (0.00001) RY*( 6) O 3 s( 1.97%)p17.50( 34.53%)d32.18( 63.50%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 2.46%)d39.67( 97.54%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 2.46%)d39.67( 97.54%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 41. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 42. (0.00028) RY*( 1) H 4 s(100.00%) -0.0007 1.0000 43. (0.00028) RY*( 1) H 5 s(100.00%) -0.0007 1.0000 44. (0.00028) RY*( 1) H 6 s(100.00%) -0.0007 1.0000 45. (0.00712) BD*( 1) C 1 - C 2 ( 52.74%) 0.7262* C 1 s( 21.74%)p 3.60( 78.18%)d 0.00( 0.09%) 0.0000 0.4662 -0.0049 0.0014 0.0000 -0.0000 -0.0000 0.0000 0.8840 0.0176 -0.0000 0.0000 -0.0000 -0.0000 0.0296 ( 47.26%) -0.6875* C 2 s( 60.55%)p 0.65( 39.43%)d 0.00( 0.02%) -0.0001 0.7774 0.0344 0.0004 0.0000 -0.0000 0.0000 0.0000 -0.6278 0.0133 0.0000 0.0000 0.0000 0.0000 0.0138 46. (0.00425) BD*( 1) C 1 - H 4 ( 32.58%) 0.5707* C 1 s( 26.09%)p 2.83( 73.86%)d 0.00( 0.06%) -0.0003 0.5108 0.0012 -0.0003 -0.8162 0.0078 -0.0000 0.0000 -0.2688 -0.0091 -0.0000 -0.0011 -0.0000 0.0211 -0.0104 ( 67.42%) -0.8211* H 4 s(100.00%) 1.0000 0.0007 47. (0.00425) BD*( 1) C 1 - H 5 ( 32.58%) 0.5707* C 1 s( 26.09%)p 2.83( 73.86%)d 0.00( 0.06%) 0.0003 -0.5108 -0.0012 0.0003 -0.4081 0.0039 -0.7068 0.0067 0.2688 0.0091 -0.0182 -0.0006 -0.0010 0.0105 0.0104 ( 67.42%) -0.8211* H 5 s(100.00%) -1.0000 -0.0007 48. (0.00425) BD*( 1) C 1 - H 6 ( 32.58%) 0.5707* C 1 s( 26.09%)p 2.83( 73.86%)d 0.00( 0.06%) 0.0003 -0.5108 -0.0012 0.0003 -0.4081 0.0039 0.7068 -0.0067 0.2688 0.0091 0.0182 -0.0006 0.0010 0.0105 0.0104 ( 67.42%) -0.8211* H 6 s(100.00%) -1.0000 -0.0007 49. (0.01066) BD*( 1) C 2 - O 3 ( 67.24%) 0.8200* C 2 s( 39.81%)p 1.51( 60.09%)d 0.00( 0.10%) -0.0001 0.6270 -0.0702 -0.0038 0.0000 0.0000 0.0000 0.0000 0.7742 0.0391 0.0000 0.0000 0.0000 -0.0000 0.0319 ( 32.76%) -0.5724* O 3 s( 44.14%)p 1.25( 55.34%)d 0.01( 0.52%) 0.0000 0.6636 -0.0309 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.7438 0.0101 0.0000 -0.0000 0.0000 -0.0000 0.0723 50. (0.08252) BD*( 2) C 2 - O 3 ( 70.65%) 0.8405* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 -0.0000 -0.0000 -0.0000 0.9987 -0.0107 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0491 0.0000 0.0004 -0.0000 ( 29.35%) -0.5418* O 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) -0.0000 -0.0000 0.0000 0.0000 0.9974 -0.0020 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0714 0.0000 0.0000 -0.0000 51. (0.08252) BD*( 3) C 2 - O 3 ( 70.65%) 0.8405* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0107 0.0000 0.0000 -0.0004 0.0000 0.0491 0.0000 0.0000 ( 29.35%) -0.5418* O 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0020 0.0000 0.0000 -0.0000 0.0000 -0.0714 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. BD ( 2) C 2 - O 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 3) C 2 - O 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 11. LP ( 1) O 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 32. RY*( 1) O 3 3.00 2.92 0.084 1. BD ( 1) C 1 - C 2 / 49. BD*( 1) C 2 - O 3 0.68 1.51 0.029 2. BD ( 1) C 1 - H 4 / 22. RY*( 1) C 2 0.62 1.13 0.024 2. BD ( 1) C 1 - H 4 / 23. RY*( 2) C 2 0.79 2.47 0.040 2. BD ( 1) C 1 - H 4 / 49. BD*( 1) C 2 - O 3 3.88 1.25 0.063 2. BD ( 1) C 1 - H 4 / 50. BD*( 2) C 2 - O 3 11.42 0.52 0.069 3. BD ( 1) C 1 - H 5 / 22. RY*( 1) C 2 0.62 1.13 0.024 3. BD ( 1) C 1 - H 5 / 24. RY*( 3) C 2 0.59 2.47 0.035 3. BD ( 1) C 1 - H 5 / 49. BD*( 1) C 2 - O 3 3.88 1.25 0.063 3. BD ( 1) C 1 - H 5 / 50. BD*( 2) C 2 - O 3 2.86 0.52 0.035 3. BD ( 1) C 1 - H 5 / 51. BD*( 3) C 2 - O 3 8.57 0.52 0.060 4. BD ( 1) C 1 - H 6 / 22. RY*( 1) C 2 0.62 1.13 0.024 4. BD ( 1) C 1 - H 6 / 24. RY*( 3) C 2 0.59 2.47 0.035 4. BD ( 1) C 1 - H 6 / 49. BD*( 1) C 2 - O 3 3.88 1.25 0.063 4. BD ( 1) C 1 - H 6 / 50. BD*( 2) C 2 - O 3 2.86 0.52 0.035 4. BD ( 1) C 1 - H 6 / 51. BD*( 3) C 2 - O 3 8.57 0.52 0.060 5. BD ( 1) C 2 - O 3 / 12. RY*( 1) C 1 0.76 2.34 0.038 5. BD ( 1) C 2 - O 3 / 22. RY*( 1) C 2 1.14 1.91 0.042 5. BD ( 1) C 2 - O 3 / 45. BD*( 1) C 1 - C 2 0.96 1.71 0.036 6. BD ( 2) C 2 - O 3 / 46. BD*( 1) C 1 - H 4 1.20 0.94 0.030 7. BD ( 3) C 2 - O 3 / 47. BD*( 1) C 1 - H 5 0.90 0.94 0.026 7. BD ( 3) C 2 - O 3 / 48. BD*( 1) C 1 - H 6 0.90 0.94 0.026 8. CR ( 1) C 1 / 22. RY*( 1) C 2 1.36 10.72 0.108 8. CR ( 1) C 1 / 42. RY*( 1) H 4 0.81 10.76 0.084 8. CR ( 1) C 1 / 43. RY*( 1) H 5 0.81 10.76 0.084 8. CR ( 1) C 1 / 44. RY*( 1) H 6 0.81 10.76 0.084 8. CR ( 1) C 1 / 49. BD*( 1) C 2 - O 3 3.82 10.84 0.182 9. CR ( 1) C 2 / 12. RY*( 1) C 1 1.22 11.30 0.105 9. CR ( 1) C 2 / 35. RY*( 4) O 3 0.67 11.85 0.080 10. CR ( 1) O 3 / 22. RY*( 1) C 2 5.95 19.61 0.306 10. CR ( 1) O 3 / 45. BD*( 1) C 1 - C 2 1.57 19.41 0.156 11. LP ( 1) O 3 / 12. RY*( 1) C 1 0.57 1.81 0.029 11. LP ( 1) O 3 / 22. RY*( 1) C 2 15.09 1.39 0.129 11. LP ( 1) O 3 / 26. RY*( 5) C 2 0.56 4.58 0.045 11. LP ( 1) O 3 / 45. BD*( 1) C 1 - C 2 6.44 1.18 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3O) 1. BD ( 1) C 1 - C 2 1.99809 -1.04942 32(v),49(g) 2. BD ( 1) C 1 - H 4 1.93708 -0.79383 50(v),49(v),23(v),22(v) 3. BD ( 1) C 1 - H 5 1.93708 -0.79383 51(v),49(v),50(v),22(v) 24(v) 4. BD ( 1) C 1 - H 6 1.93708 -0.79383 51(v),49(v),50(v),22(v) 24(v) 5. BD ( 1) C 2 - O 3 1.99931 -1.57054 22(g),45(g),12(v) 6. BD ( 2) C 2 - O 3 1.99596 -0.76115 46(v) 7. BD ( 3) C 2 - O 3 1.99596 -0.76115 47(v),48(v) 8. CR ( 1) C 1 1.99918 -10.38082 49(v),22(v),42(v),43(v) 44(v) 9. CR ( 1) C 2 1.99958 -10.53634 12(v),35(v) 10. CR ( 1) O 3 1.99979 -19.27118 22(v),45(v) 11. LP ( 1) O 3 1.98048 -1.04649 22(v),45(v),12(r),26(v) 12. RY*( 1) C 1 0.00057 0.76483 13. RY*( 2) C 1 0.00039 0.64288 14. RY*( 3) C 1 0.00039 0.64288 15. RY*( 4) C 1 0.00010 1.35822 16. RY*( 5) C 1 0.00000 1.41178 17. RY*( 6) C 1 0.00000 1.67960 18. RY*( 7) C 1 0.00000 1.39983 19. RY*( 8) C 1 0.00000 1.39489 20. RY*( 9) C 1 0.00000 1.67466 21. RY*( 10) C 1 0.00000 3.71315 22. RY*( 1) C 2 0.01561 0.34038 23. RY*( 2) C 2 0.00182 1.68012 24. RY*( 3) C 2 0.00182 1.68012 25. RY*( 4) C 2 0.00098 0.93418 26. RY*( 5) C 2 0.00005 3.53846 27. RY*( 6) C 2 0.00001 2.49477 28. RY*( 7) C 2 0.00000 0.66861 29. RY*( 8) C 2 0.00000 0.66861 30. RY*( 9) C 2 0.00000 1.39841 31. RY*( 10) C 2 0.00000 1.39842 32. RY*( 1) O 3 0.00173 1.87303 33. RY*( 2) O 3 0.00018 0.75121 34. RY*( 3) O 3 0.00018 0.75121 35. RY*( 4) O 3 0.00011 1.31654 36. RY*( 5) O 3 0.00000 3.53587 37. RY*( 6) O 3 0.00001 1.99124 38. RY*( 7) O 3 0.00000 1.50552 39. RY*( 8) O 3 0.00000 1.50552 40. RY*( 9) O 3 0.00000 1.43076 41. RY*( 10) O 3 0.00000 1.43076 42. RY*( 1) H 4 0.00028 0.37968 43. RY*( 1) H 5 0.00028 0.37968 44. RY*( 1) H 6 0.00028 0.37968 45. BD*( 1) C 1 - C 2 0.00712 0.13653 46. BD*( 1) C 1 - H 4 0.00425 0.18261 47. BD*( 1) C 1 - H 5 0.00425 0.18261 48. BD*( 1) C 1 - H 6 0.00425 0.18261 49. BD*( 1) C 2 - O 3 0.01066 0.45945 50. BD*( 2) C 2 - O 3 0.08252 -0.27539 51. BD*( 3) C 2 - O 3 0.08252 -0.27539 ------------------------------- Total Lewis 21.77962 ( 98.9983%) Valence non-Lewis 0.19559 ( 0.8890%) Rydberg non-Lewis 0.02480 ( 0.1127%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C2H3O1(1+)\BESSELMAN\06-Aug-20 24\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C2H3O(+1) acylium\\1,1\C,0,0.,0.,0.\C,0,0.,0.,1.434281\O,0,0.,0.,2. 558502\H,0,0.,1.043069,-0.351301\H,0,0.903324,-0.521535,-0.351301\H,0, -0.903324,-0.521535,-0.351301\\Version=ES64L-G16RevC.01\State=1-A\HF=- 152.9235351\RMSD=2.629e-09\Dipole=0.,0.,-1.0933217\Quadrupole=-1.04441 84,-1.0444184,2.0888368,0.,0.,0.\PG=C03 [C3(C1C1O1),X(H3)]\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 6 19:22:24 2024.