Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609276/Gau-11014.inp" -scrdir="/scratch/webmo-5066/609276/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11015. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #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; ----- C3H2O ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 O 3 B3 1 A2 2 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.65894 B2 1.22336 B3 1.275 B4 1.09 B5 1.09 A1 52.83155 A2 120. A3 120. A4 120. D1 180. D2 -180. D3 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 1.658937 3 6 0 0.974848 0.000000 0.739104 4 8 0 2.149951 0.000000 0.244374 5 1 0 -0.943968 0.000000 2.203937 6 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.658937 0.000000 3 C 1.223357 1.340306 0.000000 4 O 2.163795 2.573573 1.275000 0.000000 5 H 2.397585 1.090000 2.414040 3.662270 0.000000 6 H 1.090000 2.397585 2.308848 3.193031 2.748937 6 6 H 0.000000 Stoichiometry C3H2O Framework group CS[SG(C3H2O)] Deg. of freedom 9 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 -0.284986 -0.950418 0.000000 2 6 0 1.234071 -0.283681 0.000000 3 6 0 0.000000 0.239283 0.000000 4 8 0 -0.925295 1.116467 0.000000 5 1 0 2.112503 -0.929015 0.000000 6 1 0 -0.404646 -2.033830 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7396119 9.0305729 6.7507064 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 **** There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 96.6387880977 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. NBasis= 64 RedAO= T EigKep= 1.87D-03 NBF= 48 16 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 48 16 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') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3326541. 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. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -190.483074563 A.U. after 17 cycles NFock= 17 Conv=0.93D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.06959 -10.28266 -10.27903 -10.26947 -0.99629 Alpha occ. eigenvalues -- -0.89687 -0.64107 -0.60684 -0.50286 -0.43529 Alpha occ. eigenvalues -- -0.41467 -0.30008 -0.23882 -0.20575 Alpha virt. eigenvalues -- -0.10904 0.02907 0.04641 0.07830 0.10198 Alpha virt. eigenvalues -- 0.23375 0.30407 0.42583 0.48602 0.49898 Alpha virt. eigenvalues -- 0.52139 0.55810 0.55945 0.62290 0.63614 Alpha virt. eigenvalues -- 0.71525 0.77307 0.82409 0.93573 0.94173 Alpha virt. eigenvalues -- 0.99992 1.06104 1.08485 1.17743 1.23887 Alpha virt. eigenvalues -- 1.28076 1.37735 1.52927 1.55626 1.60987 Alpha virt. eigenvalues -- 1.79292 1.82318 1.85226 1.96026 1.97385 Alpha virt. eigenvalues -- 1.99835 2.02109 2.26190 2.40725 2.42551 Alpha virt. eigenvalues -- 2.43987 2.74065 2.75431 2.83568 3.09430 Alpha virt. eigenvalues -- 3.24904 4.00973 4.16935 4.26330 4.61548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.06959 -10.28266 -10.27903 -10.26947 -0.99629 1 1 C 1S -0.00004 0.01369 0.10536 0.98694 -0.09584 2 2S -0.00011 0.00053 0.00484 0.04984 0.18187 3 2PX -0.00005 -0.00013 -0.00009 0.00129 0.05357 4 2PY -0.00000 -0.00007 -0.00071 0.00068 0.11715 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00019 0.00455 0.00475 -0.01465 0.08091 7 3PX -0.00031 0.00156 0.00078 -0.00198 -0.00567 8 3PY 0.00033 0.00064 0.00222 -0.00362 -0.01620 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00065 -0.00132 -0.01001 -0.00440 11 4YY -0.00009 -0.00033 -0.00134 -0.00859 0.01056 12 4ZZ -0.00012 -0.00036 -0.00101 -0.01001 -0.01083 13 4XY 0.00005 -0.00015 -0.00005 0.00047 0.00800 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 0.98634 -0.11283 -0.00186 -0.07126 17 2S -0.00004 0.04832 -0.00585 -0.00020 0.14062 18 2PX -0.00014 -0.00097 0.00090 -0.00009 -0.09994 19 2PY 0.00007 -0.00048 -0.00023 0.00011 0.00722 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00368 -0.00992 0.01160 0.00535 0.02410 22 3PX 0.00174 0.00164 -0.00549 -0.00222 0.02177 23 3PY -0.00061 0.00078 0.00249 -0.00035 -0.01759 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00028 -0.00880 0.00001 -0.00027 0.00981 26 4YY 0.00008 -0.00950 0.00076 -0.00019 -0.00486 27 4ZZ -0.00003 -0.00964 0.00109 -0.00020 -0.00851 28 4XY -0.00015 -0.00056 0.00032 -0.00026 -0.00347 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 -0.00009 0.11155 0.98073 -0.10708 -0.16523 32 2S 0.00032 0.00536 0.04974 -0.00611 0.30918 33 2PX -0.00029 -0.00053 0.00088 0.00014 -0.04175 34 2PY 0.00012 0.00001 -0.00168 0.00084 -0.04029 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00091 0.00052 -0.01822 0.00678 0.16332 37 3PX 0.00509 0.00015 -0.00837 -0.00418 0.06529 38 3PY -0.00343 0.00205 0.00796 -0.00102 -0.05140 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00064 -0.00160 -0.00852 0.00077 -0.00516 41 4YY -0.00049 -0.00102 -0.00807 0.00069 0.00249 42 4ZZ -0.00018 -0.00115 -0.00967 0.00096 -0.02285 43 4XY 0.00048 0.00006 -0.00086 0.00006 -0.01873 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 0.99270 0.00007 0.00010 0.00012 -0.13216 47 2S 0.02532 0.00036 0.00098 0.00046 0.27767 48 2PX 0.00083 0.00006 -0.00009 0.00005 0.07889 49 2PY -0.00060 -0.00002 0.00001 -0.00007 -0.08264 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01556 -0.00215 -0.00692 -0.00345 0.31153 52 3PX 0.00132 -0.00076 -0.00155 -0.00040 0.03992 53 3PY -0.00162 0.00022 0.00184 0.00071 -0.04583 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00807 0.00014 0.00041 0.00036 -0.00066 56 4YY -0.00799 0.00031 0.00032 0.00038 0.00011 57 4ZZ -0.00828 0.00024 0.00082 0.00023 -0.00913 58 4XY -0.00030 0.00000 0.00032 -0.00002 -0.01219 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 -0.00009 -0.00067 0.00035 -0.00019 0.01636 62 2S -0.00026 0.00166 0.00089 0.00011 -0.01195 63 6 H 1S 0.00001 -0.00021 -0.00004 -0.00084 0.01941 64 2S 0.00011 -0.00018 0.00034 0.00096 -0.01535 6 7 8 9 10 O O O O O Eigenvalues -- -0.89687 -0.64107 -0.60684 -0.50286 -0.43529 1 1 C 1S 0.09402 0.14038 0.06562 0.02407 0.00000 2 2S -0.18052 -0.28600 -0.12995 -0.04289 0.00000 3 2PX -0.10099 0.07509 0.03445 0.05140 0.00000 4 2PY -0.07020 0.03423 0.30790 -0.31832 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.30092 6 3S -0.10055 -0.27831 -0.20069 -0.02697 0.00000 7 3PX -0.01546 0.01539 -0.01418 0.03250 0.00000 8 3PY 0.03239 0.04496 0.04540 -0.05779 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15690 10 4XX -0.00304 0.01935 0.00020 0.00283 0.00000 11 4YY -0.00038 -0.01699 -0.01221 0.00830 0.00000 12 4ZZ 0.00902 0.00988 0.00510 0.00058 0.00000 13 4XY -0.01263 -0.00087 0.00420 0.00543 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01672 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01887 16 2 C 1S 0.09773 -0.14585 0.06221 -0.01313 0.00000 17 2S -0.19658 0.30050 -0.11893 0.02717 0.00000 18 2PX 0.12070 0.08233 -0.22003 -0.24070 0.00000 19 2PY 0.01333 0.01112 0.16066 0.22539 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.25495 21 3S -0.14428 0.32193 -0.17977 0.05150 0.00000 22 3PX 0.00623 0.01797 -0.02262 -0.07122 0.00000 23 3PY 0.01378 -0.00531 0.03630 0.07688 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13824 25 4XX -0.01274 0.00160 -0.00051 -0.00840 0.00000 26 4YY 0.00844 -0.00312 -0.00766 -0.00002 0.00000 27 4ZZ 0.01038 -0.01144 0.00500 0.00009 0.00000 28 4XY -0.00013 -0.02118 0.00478 0.00310 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02399 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00177 31 3 C 1S 0.03537 -0.00309 -0.07725 -0.00656 0.00000 32 2S -0.06844 0.00995 0.16125 0.01919 0.00000 33 2PX -0.18865 0.17421 0.06097 0.32563 0.00000 34 2PY 0.25285 0.13120 -0.10653 0.21213 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39992 36 3S -0.05342 -0.00882 0.18040 0.01392 0.00000 37 3PX 0.01461 0.02075 0.03735 0.05662 0.00000 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0.00000 0.00000 0.00000 61 62 63 64 61 5 H 1S 0.19723 62 2S 0.07965 0.08300 63 6 H 1S -0.00000 -0.00031 0.19862 64 2S -0.00035 -0.00195 0.08224 0.09454 Gross orbital populations: 1 1 1 C 1S 1.99227 2 2S 0.75827 3 2PX 0.67365 4 2PY 0.85981 5 2PZ 0.42248 6 3S 0.57523 7 3PX 0.33129 8 3PY 0.10032 9 3PZ 0.28942 10 4XX -0.01589 11 4YY 0.03310 12 4ZZ -0.02163 13 4XY 0.00749 14 4XZ 0.00478 15 4YZ 0.00659 16 2 C 1S 1.99194 17 2S 0.73478 18 2PX 0.69869 19 2PY 0.75391 20 2PZ 0.47082 21 3S 0.63453 22 3PX 0.15986 23 3PY 0.31453 24 3PZ 0.37306 25 4XX 0.01751 26 4YY -0.00986 27 4ZZ -0.02297 28 4XY 0.01357 29 4XZ 0.00800 30 4YZ 0.00058 31 3 C 1S 1.99226 32 2S 0.70194 33 2PX 0.73248 34 2PY 0.77506 35 2PZ 0.58447 36 3S 0.46291 37 3PX 0.05610 38 3PY 0.06692 39 3PZ 0.28776 40 4XX 0.01146 41 4YY 0.01592 42 4ZZ -0.02970 43 4XY 0.04291 44 4XZ 0.01489 45 4YZ 0.02236 46 4 O 1S 1.99250 47 2S 0.90457 48 2PX 0.89775 49 2PY 1.05502 50 2PZ 0.89772 51 3S 1.08172 52 3PX 0.55754 53 3PY 0.59880 54 3PZ 0.60880 55 4XX -0.00697 56 4YY -0.01083 57 4ZZ -0.01170 58 4XY 0.00867 59 4XZ 0.00430 60 4YZ 0.00398 61 5 H 1S 0.49169 62 2S 0.26894 63 6 H 1S 0.49488 64 2S 0.26875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375671 0.087943 0.352220 -0.130271 0.004899 0.326728 2 C 0.087943 5.658949 0.092075 -0.039803 0.332501 0.007260 3 C 0.352220 0.092075 4.759281 0.576045 -0.013987 -0.027883 4 O -0.130271 -0.039803 0.576045 8.173136 0.000289 0.002491 5 H 0.004899 0.332501 -0.013987 0.000289 0.439538 -0.002614 6 H 0.326728 0.007260 -0.027883 0.002491 -0.002614 0.457640 Mulliken charges: 1 1 C -0.017189 2 C -0.138925 3 C 0.262250 4 O -0.581886 5 H 0.239373 6 H 0.236377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219188 2 C 0.100448 3 C 0.262250 4 O -0.581886 Electronic spatial extent (au): = 199.3189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1053 Y= -5.0172 Z= 0.0000 Tot= 5.9004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4084 YY= -21.3924 ZZ= -22.0263 XY= 1.6586 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2006 YY= 0.2167 ZZ= -0.4173 XY= 1.6586 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.4485 YYY= -10.9556 ZZZ= 0.0000 XYY= 1.5408 XXY= -5.8428 XXZ= 0.0000 XZZ= -1.5074 YZZ= 1.0112 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.8833 YYYY= -100.3379 ZZZZ= -19.7910 XXXY= 12.0771 XXXZ= 0.0000 YYYX= 26.8424 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.5750 XXZZ= -23.5323 YYZZ= -22.5449 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.3453 N-N= 9.663878809773D+01 E-N=-6.383210217363D+02 KE= 1.892055218695D+02 Symmetry A' KE= 1.830132626179D+02 Symmetry A" KE= 6.192259251520D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.069586 29.028115 2 O -10.282664 15.880761 3 O -10.279032 15.877163 4 O -10.269468 15.878346 5 O -0.996286 2.182998 6 O -0.896874 2.256371 7 O -0.641072 1.556007 8 O -0.606838 1.251939 9 O -0.502860 1.406806 10 O -0.435293 1.170484 11 O -0.414672 2.218761 12 O -0.300082 1.582094 13 O -0.238816 1.925646 14 O -0.205755 2.387272 15 V -0.109043 1.362569 16 V 0.029066 1.485358 17 V 0.046409 1.214403 18 V 0.078296 1.853440 19 V 0.101978 1.286858 20 V 0.233748 1.837772 21 V 0.304071 1.668746 22 V 0.425826 1.780412 23 V 0.486022 1.949105 24 V 0.498975 2.134414 25 V 0.521391 1.939025 26 V 0.558102 1.818032 27 V 0.559453 2.054961 28 V 0.622901 2.132252 29 V 0.636136 1.980396 30 V 0.715251 2.189374 31 V 0.773072 2.252085 32 V 0.824089 2.933854 33 V 0.935726 2.682970 34 V 0.941728 2.428564 35 V 0.999925 2.981167 36 V 1.061035 3.522837 37 V 1.084852 3.429811 38 V 1.177432 2.476084 39 V 1.238870 2.706499 40 V 1.280759 2.504549 41 V 1.377350 2.650397 42 V 1.529270 3.192539 43 V 1.556263 2.723776 44 V 1.609870 2.828940 45 V 1.792918 2.941068 46 V 1.823183 3.017220 47 V 1.852259 2.869787 48 V 1.960258 3.143550 49 V 1.973846 3.035128 50 V 1.998349 3.469096 51 V 2.021085 3.301461 52 V 2.261895 3.710231 53 V 2.407253 3.906892 54 V 2.425513 3.745924 55 V 2.439874 4.139591 56 V 2.740647 5.176329 57 V 2.754308 4.067887 58 V 2.835683 4.798924 59 V 3.094302 5.194676 60 V 3.249043 5.732996 61 V 4.009725 9.882358 62 V 4.169354 10.597852 63 V 4.263296 10.331389 64 V 4.615478 10.910031 Total kinetic energy from orbitals= 1.892055218695D+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: C3H2O Storage needed: 12628 in NPA, 16627 in NBO ( 104857372 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99866 -10.12698 2 C 1 S Val( 2S) 1.07089 -0.28483 3 C 1 S Ryd( 3S) 0.00168 1.03723 4 C 1 S Ryd( 4S) 0.00011 4.04824 5 C 1 px Val( 2p) 1.01290 -0.14245 6 C 1 px Ryd( 3p) 0.00339 0.55001 7 C 1 py Val( 2p) 1.21754 -0.05729 8 C 1 py Ryd( 3p) 0.00126 1.11473 9 C 1 pz Val( 2p) 0.68088 -0.15552 10 C 1 pz Ryd( 3p) 0.00137 0.52706 11 C 1 dxy Ryd( 3d) 0.00047 2.28873 12 C 1 dxz Ryd( 3d) 0.00105 1.73472 13 C 1 dyz Ryd( 3d) 0.00051 2.09818 14 C 1 dx2y2 Ryd( 3d) 0.00148 2.59510 15 C 1 dz2 Ryd( 3d) 0.00052 2.19131 16 C 2 S Cor( 1S) 1.99910 -10.16963 17 C 2 S Val( 2S) 1.11801 -0.32103 18 C 2 S Ryd( 3S) 0.00242 0.88942 19 C 2 S Ryd( 4S) 0.00007 4.05440 20 C 2 px Val( 2p) 1.01963 -0.07786 21 C 2 px Ryd( 3p) 0.00169 0.79919 22 C 2 py Val( 2p) 1.17592 -0.12846 23 C 2 py Ryd( 3p) 0.00093 0.74517 24 C 2 pz Val( 2p) 0.81099 -0.16933 25 C 2 pz Ryd( 3p) 0.00274 0.53687 26 C 2 dxy Ryd( 3d) 0.00155 2.44266 27 C 2 dxz Ryd( 3d) 0.00120 1.94940 28 C 2 dyz Ryd( 3d) 0.00020 1.73909 29 C 2 dx2y2 Ryd( 3d) 0.00042 2.26442 30 C 2 dz2 Ryd( 3d) 0.00044 2.10929 31 C 3 S Cor( 1S) 1.99798 -10.11921 32 C 3 S Val( 2S) 0.79500 -0.06669 33 C 3 S Ryd( 3S) 0.00510 1.51412 34 C 3 S Ryd( 4S) 0.00046 3.02896 35 C 3 px Val( 2p) 1.01362 -0.03931 36 C 3 px Ryd( 3p) 0.01222 0.72547 37 C 3 py Val( 2p) 0.98019 -0.08070 38 C 3 py Ryd( 3p) 0.00947 0.62344 39 C 3 pz Val( 2p) 0.93119 -0.12191 40 C 3 pz Ryd( 3p) 0.00410 0.58272 41 C 3 dxy Ryd( 3d) 0.00495 2.18266 42 C 3 dxz Ryd( 3d) 0.00299 1.70711 43 C 3 dyz Ryd( 3d) 0.00496 1.71427 44 C 3 dx2y2 Ryd( 3d) 0.00612 2.13031 45 C 3 dz2 Ryd( 3d) 0.00117 2.23731 46 O 4 S Cor( 1S) 1.99987 -18.83659 47 O 4 S Val( 2S) 1.73547 -0.81008 48 O 4 S Ryd( 3S) 0.00136 1.71165 49 O 4 S Ryd( 4S) 0.00001 3.88530 50 O 4 px Val( 2p) 1.57997 -0.19814 51 O 4 px Ryd( 3p) 0.00119 1.15349 52 O 4 py Val( 2p) 1.76662 -0.20070 53 O 4 py Ryd( 3p) 0.00090 1.17537 54 O 4 pz Val( 2p) 1.55527 -0.18467 55 O 4 pz Ryd( 3p) 0.00110 1.06304 56 O 4 dxy Ryd( 3d) 0.00056 2.83422 57 O 4 dxz Ryd( 3d) 0.00076 2.12692 58 O 4 dyz Ryd( 3d) 0.00068 2.10442 59 O 4 dx2y2 Ryd( 3d) 0.00112 2.44445 60 O 4 dz2 Ryd( 3d) 0.00013 2.22606 61 H 5 S Val( 1S) 0.72562 0.03410 62 H 5 S Ryd( 2S) 0.00090 0.49086 63 H 6 S Val( 1S) 0.73024 0.02687 64 H 6 S Ryd( 2S) 0.00071 0.50084 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.00729 1.99866 3.98221 0.01184 5.99271 C 2 -0.13531 1.99910 4.12456 0.01165 6.13531 C 3 0.23048 1.99798 3.72000 0.05155 5.76952 O 4 -0.64499 1.99987 6.63733 0.00779 8.64499 H 5 0.27348 0.00000 0.72562 0.00090 0.72652 H 6 0.26905 0.00000 0.73024 0.00071 0.73095 ======================================================================= * Total * -0.00000 7.99560 19.91997 0.08443 28.00000 Natural Population -------------------------------------------------------- Core 7.99560 ( 99.9450% of 8) Valence 19.91997 ( 99.5998% of 20) Natural Minimal Basis 27.91557 ( 99.6985% of 28) Natural Rydberg Basis 0.08443 ( 0.3015% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 2.91)3p( 0.01) C 2 [core]2S( 1.12)2p( 3.01)3p( 0.01) C 3 [core]2S( 0.80)2p( 2.92)3S( 0.01)3p( 0.03)3d( 0.02) O 4 [core]2S( 1.74)2p( 4.90) H 5 1S( 0.73) H 6 1S( 0.73) 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 26.12735 1.87265 4 8 0 2 4 3 0.37 2(2) 1.90 26.42727 1.57273 4 7 0 3 3 2 0.37 3(3) 1.90 25.67305 2.32695 4 8 0 2 3 3 1.19 4(4) 1.90 26.12735 1.87265 4 8 0 2 4 3 0.37 5(5) 1.90 26.42727 1.57273 4 7 0 3 3 2 0.37 6(1) 1.80 26.42909 1.57091 4 7 0 3 1 2 0.37 7(2) 1.80 26.42909 1.57091 4 7 0 3 1 2 0.37 8(1) 1.70 26.38517 1.61483 4 7 0 3 1 2 0.46 9(2) 1.70 26.42909 1.57091 4 7 0 3 1 2 0.37 10(3) 1.70 26.38517 1.61483 4 7 0 3 1 2 0.46 11(4) 1.70 26.42909 1.57091 4 7 0 3 1 2 0.37 12(1) 1.60 26.42909 1.57091 4 7 0 3 1 2 0.37 13(2) 1.60 26.38517 1.61483 4 7 0 3 1 2 0.46 14(3) 1.60 26.42909 1.57091 4 7 0 3 1 2 0.37 15(1) 1.50 26.14306 1.85694 4 6 0 4 1 2 0.46 16(2) 1.50 26.14306 1.85694 4 6 0 4 1 2 0.46 17(1) 1.70 26.42909 1.57091 4 7 0 3 1 2 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 7.99561 ( 99.945% of 8) Valence Lewis 18.43348 ( 92.167% of 20) ================== ============================ Total Lewis 26.42909 ( 94.390% of 28) ----------------------------------------------------- Valence non-Lewis 1.49932 ( 5.355% of 28) Rydberg non-Lewis 0.07159 ( 0.256% of 28) ================== ============================ Total non-Lewis 1.57091 ( 5.610% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.89457) BD ( 1) C 1 - C 2 ( 50.13%) 0.7080* C 1 s( 2.55%)p38.23( 97.34%)d 0.04( 0.11%) 0.0003 -0.1576 0.0251 0.0007 -0.9831 0.0022 0.0835 -0.0050 0.0000 0.0000 -0.0043 0.0000 0.0000 -0.0260 0.0202 ( 49.87%) 0.7062* C 2 s( 3.59%)p26.80( 96.30%)d 0.03( 0.10%) 0.0010 -0.1889 0.0153 0.0009 0.6111 0.0060 0.7678 0.0026 0.0000 0.0000 -0.0263 0.0000 0.0000 -0.0023 0.0182 2. (1.96003) BD ( 1) C 1 - C 3 ( 52.24%) 0.7227* C 1 s( 51.74%)p 0.93( 48.23%)d 0.00( 0.03%) 0.0001 0.7192 -0.0071 0.0062 -0.0565 -0.0036 0.6922 0.0014 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0116 -0.0051 ( 47.76%) 0.6911* C 3 s( 32.05%)p 2.11( 67.75%)d 0.01( 0.20%) -0.0003 0.5661 0.0061 0.0024 -0.3714 -0.0519 -0.7327 0.0032 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0316 -0.0254 3. (1.99342) BD ( 1) C 1 - H 6 ( 63.84%) 0.7990* C 1 s( 45.72%)p 1.19( 54.24%)d 0.00( 0.04%) -0.0004 0.6761 0.0021 -0.0054 -0.1689 -0.0101 -0.7167 0.0068 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0190 -0.0087 ( 36.16%) 0.6013* H 6 s(100.00%) 1.0000 0.0017 4. (1.96408) BD ( 1) C 2 - C 3 ( 51.84%) 0.7200* C 2 s( 48.67%)p 1.05( 51.30%)d 0.00( 0.02%) -0.0001 0.6976 -0.0008 0.0037 -0.4670 0.0067 0.5430 0.0044 0.0000 0.0000 -0.0124 0.0000 0.0000 0.0077 -0.0050 ( 48.16%) 0.6940* C 3 s( 34.82%)p 1.87( 65.07%)d 0.00( 0.11%) -0.0005 0.5898 0.0188 0.0001 0.8042 -0.0085 0.0481 0.0392 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0236 -0.0181 5. (1.99496) BD ( 1) C 2 - H 5 ( 64.18%) 0.8011* C 2 s( 47.69%)p 1.10( 52.26%)d 0.00( 0.05%) -0.0004 0.6906 -0.0022 -0.0034 0.6385 0.0094 -0.3388 0.0063 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0017 -0.0099 ( 35.82%) 0.5985* H 5 s(100.00%) 1.0000 0.0016 6. (1.99555) BD ( 1) C 3 - O 4 ( 39.75%) 0.6305* C 3 s( 32.62%)p 2.06( 67.27%)d 0.00( 0.11%) -0.0005 0.5710 -0.0114 -0.0015 -0.4616 -0.0272 0.6768 0.0273 0.0000 0.0000 -0.0298 0.0000 0.0000 0.0020 -0.0144 ( 60.25%) 0.7762* O 4 s( 32.01%)p 2.12( 67.94%)d 0.00( 0.05%) -0.0000 0.5652 -0.0245 -0.0009 0.6846 0.0159 -0.4587 -0.0064 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0083 -0.0074 7. (1.96302) BD ( 2) C 3 - O 4 ( 28.16%) 0.5306* C 3 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 0.9958 -0.0744 0.0000 -0.0494 0.0187 0.0000 0.0000 ( 71.84%) 0.8476* O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0103 0.0000 0.0232 -0.0220 0.0000 0.0000 8. (1.99868) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0003 -0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 9. (1.99909) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 -0.0000 -0.0000 -0.0004 -0.0000 -0.0009 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 10. (1.99798) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 11. (1.99986) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 12. (0.68220) LP*( 1) C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0019 0.0000 0.0384 0.0214 0.0000 0.0000 13. (0.81241) LP ( 1) C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0198 0.0000 -0.0339 -0.0142 0.0000 0.0000 14. (1.98056) LP ( 1) O 4 s( 63.08%)p 0.59( 36.91%)d 0.00( 0.01%) -0.0003 0.7942 0.0097 0.0005 -0.3019 -0.0001 0.5272 -0.0027 0.0000 0.0000 0.0078 0.0000 0.0000 0.0029 0.0053 15. (1.87489) LP ( 2) O 4 s( 4.96%)p19.17( 95.00%)d 0.01( 0.05%) -0.0002 0.2226 0.0008 -0.0001 -0.6626 0.0084 -0.7147 0.0039 -0.0000 -0.0000 -0.0022 -0.0000 -0.0000 -0.0217 0.0003 16. (0.00386) RY*( 1) C 1 s( 0.71%)p99.99( 92.87%)d 9.01( 6.42%) 0.0000 -0.0095 0.0830 -0.0119 0.0041 -0.9128 0.0083 0.3088 -0.0000 -0.0000 -0.2389 -0.0000 -0.0000 -0.0846 0.0025 17. (0.00161) RY*( 2) C 1 s( 0.00%)p 1.00( 85.21%)d 0.17( 14.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.9231 0.0000 -0.1634 0.3482 0.0000 0.0000 18. (0.00122) RY*( 3) C 1 s( 52.22%)p 0.85( 44.56%)d 0.06( 3.22%) 0.0000 0.0113 0.7209 -0.0487 0.0230 -0.1400 0.0010 -0.6523 -0.0000 -0.0000 -0.0582 -0.0000 -0.0000 0.0129 0.1692 19. (0.00077) RY*( 4) C 1 s( 40.73%)p 1.26( 51.22%)d 0.20( 8.05%) 0.0000 0.0081 0.6283 0.1116 0.0088 0.2458 0.0016 0.6721 0.0000 0.0000 0.0619 0.0000 0.0000 0.2318 0.1514 20. (0.00014) RY*( 5) C 1 s( 8.42%)p 0.11( 0.93%)d10.76( 90.64%) 0.0000 -0.0149 0.0540 0.2848 0.0237 -0.0772 -0.0048 0.0527 0.0000 0.0000 0.6130 0.0000 0.0000 -0.6834 0.2523 21. (0.00001) RY*( 6) C 1 s( 82.13%)p 0.01( 1.22%)d 0.20( 16.65%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 2.49%)d39.21( 97.51%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 12.50%)d 7.00( 87.50%) 24. (0.00001) RY*( 9) C 1 s( 9.12%)p 1.03( 9.37%)d 8.94( 81.51%) 25. (0.00000) RY*(10) C 1 s( 6.66%)p 0.00( 0.02%)d14.01( 93.32%) 26. (0.00333) RY*( 1) C 2 s( 53.22%)p 0.71( 37.76%)d 0.17( 9.02%) 0.0000 -0.0008 0.7285 -0.0385 -0.0119 0.5454 -0.0118 0.2827 0.0000 0.0000 0.0170 0.0000 0.0000 -0.2965 0.0448 27. (0.00272) RY*( 2) C 2 s( 0.00%)p 1.00( 88.87%)d 0.13( 11.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.9426 0.0000 -0.3147 0.1110 0.0000 0.0000 28. (0.00081) RY*( 3) C 2 s( 19.38%)p 3.74( 72.44%)d 0.42( 8.18%) -0.0000 0.0105 0.4179 0.1382 0.0068 -0.7348 0.0027 0.4294 0.0000 0.0000 0.2742 0.0000 0.0000 0.0809 -0.0063 29. (0.00063) RY*( 4) C 2 s( 17.37%)p 3.80( 66.04%)d 0.96( 16.59%) -0.0000 0.0148 0.4132 0.0520 0.0086 -0.0725 0.0035 -0.8094 -0.0000 -0.0000 0.3785 -0.0000 -0.0000 0.1347 0.0670 30. (0.00004) RY*( 5) C 2 s( 19.70%)p 0.06( 1.12%)d 4.02( 79.18%) 31. (0.00001) RY*( 6) C 2 s( 8.00%)p 2.69( 21.53%)d 8.81( 70.47%) 32. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 33. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 1.39%)d71.01( 98.61%) 34. (0.00000) RY*( 9) C 2 s( 76.94%)p 0.01( 0.51%)d 0.29( 22.55%) 35. (0.00000) RY*(10) C 2 s( 5.45%)p 0.13( 0.71%)d17.21( 93.84%) 36. (0.01763) RY*( 1) C 3 s( 0.00%)p 1.00( 34.88%)d 1.87( 65.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0815 0.5850 0.0000 0.5327 -0.6061 0.0000 0.0000 37. (0.01119) RY*( 2) C 3 s( 10.05%)p 7.26( 72.98%)d 1.69( 16.97%) -0.0000 -0.0393 0.2784 0.1466 0.0177 -0.8496 0.0323 0.0809 -0.0000 -0.0000 0.4046 -0.0000 -0.0000 -0.0176 0.0756 38. (0.01027) RY*( 3) C 3 s( 1.02%)p63.70( 65.25%)d32.93( 33.73%) 0.0000 0.0269 0.0897 -0.0384 0.0312 -0.0608 0.0300 -0.8043 -0.0000 -0.0000 -0.0425 -0.0000 -0.0000 -0.5792 0.0079 39. (0.00934) RY*( 4) C 3 s( 41.79%)p 0.54( 22.51%)d 0.85( 35.71%) 0.0000 0.0351 0.6453 -0.0147 -0.0253 0.4137 0.0111 -0.2305 0.0000 0.0000 0.4879 0.0000 0.0000 0.3431 0.0368 40. (0.00180) RY*( 5) C 3 s( 19.04%)p 1.70( 32.40%)d 2.55( 48.56%) -0.0000 -0.0137 0.4308 -0.0677 -0.0020 0.1992 0.0076 0.5332 -0.0000 -0.0000 -0.0124 -0.0000 -0.0000 -0.6881 0.1094 41. (0.00087) RY*( 6) C 3 s( 46.98%)p 0.13( 6.18%)d 1.00( 46.84%) -0.0000 -0.0277 0.4865 -0.4820 -0.0128 -0.2435 -0.0172 -0.0458 -0.0000 -0.0000 -0.6297 -0.0000 -0.0000 0.2382 -0.1231 42. (0.00001) RY*( 7) C 3 s( 6.43%)p 0.04( 0.23%)d14.51( 93.34%) 43. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 20.17%)d 3.96( 79.83%) 44. (0.00000) RY*( 9) C 3 s( 75.20%)p 0.00( 0.37%)d 0.32( 24.43%) 45. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 45.23%)d 1.21( 54.77%) 46. (0.00159) RY*( 1) O 4 s( 1.99%)p44.50( 88.53%)d 4.77( 9.48%) -0.0000 -0.0030 0.1402 -0.0151 -0.0007 0.6396 0.0020 0.6900 0.0000 0.0000 0.0569 0.0000 0.0000 0.2939 0.0719 47. (0.00135) RY*( 2) O 4 s( 0.00%)p 1.00( 89.40%)d 0.12( 10.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.9453 0.0000 0.2261 -0.2344 0.0000 0.0000 48. (0.00070) RY*( 3) O 4 s( 74.77%)p 0.33( 24.60%)d 0.01( 0.63%) 0.0000 0.0110 0.8632 -0.0494 0.0221 -0.4358 -0.0190 0.2350 0.0000 0.0000 -0.0147 0.0000 0.0000 -0.0321 0.0710 49. (0.00003) RY*( 4) O 4 s( 19.61%)p 3.35( 65.62%)d 0.75( 14.77%) 50. (0.00000) RY*( 5) O 4 s( 99.54%)p 0.00( 0.33%)d 0.00( 0.13%) 51. (0.00000) RY*( 6) O 4 s( 3.54%)p 3.21( 11.39%)d24.00( 85.07%) 52. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 5.46%)d17.31( 94.54%) 53. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 5.24%)d18.07( 94.76%) 54. (0.00000) RY*( 9) O 4 s( 0.05%)p99.99( 9.07%)d99.99( 90.87%) 55. (0.00000) RY*(10) O 4 s( 0.44%)p 1.38( 0.61%)d99.99( 98.95%) 56. (0.00090) RY*( 1) H 5 s(100.00%) -0.0016 1.0000 57. (0.00071) RY*( 1) H 6 s(100.00%) -0.0017 1.0000 58. (0.04703) BD*( 1) C 1 - C 2 ( 49.87%) 0.7062* C 1 s( 2.55%)p38.23( 97.34%)d 0.04( 0.11%) -0.0003 0.1576 -0.0251 -0.0007 0.9831 -0.0022 -0.0835 0.0050 -0.0000 -0.0000 0.0043 -0.0000 -0.0000 0.0260 -0.0202 ( 50.13%) -0.7080* C 2 s( 3.59%)p26.80( 96.30%)d 0.03( 0.10%) -0.0010 0.1889 -0.0153 -0.0009 -0.6111 -0.0060 -0.7678 -0.0026 -0.0000 -0.0000 0.0263 -0.0000 -0.0000 0.0023 -0.0182 59. (0.06131) BD*( 1) C 1 - C 3 ( 47.76%) 0.6911* C 1 s( 51.74%)p 0.93( 48.23%)d 0.00( 0.03%) -0.0001 -0.7192 0.0071 -0.0062 0.0565 0.0036 -0.6922 -0.0014 -0.0000 -0.0000 -0.0114 -0.0000 -0.0000 0.0116 0.0051 ( 52.24%) -0.7227* C 3 s( 32.05%)p 2.11( 67.75%)d 0.01( 0.20%) 0.0003 -0.5661 -0.0061 -0.0024 0.3714 0.0519 0.7327 -0.0032 -0.0000 -0.0000 -0.0184 -0.0000 -0.0000 0.0316 0.0254 60. (0.01470) BD*( 1) C 1 - H 6 ( 36.16%) 0.6013* C 1 s( 45.72%)p 1.19( 54.24%)d 0.00( 0.04%) 0.0004 -0.6761 -0.0021 0.0054 0.1689 0.0101 0.7167 -0.0068 -0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0190 0.0087 ( 63.84%) -0.7990* H 6 s(100.00%) -1.0000 -0.0017 61. (0.08938) BD*( 1) C 2 - C 3 ( 48.16%) 0.6940* C 2 s( 48.67%)p 1.05( 51.30%)d 0.00( 0.02%) 0.0001 -0.6976 0.0008 -0.0037 0.4670 -0.0067 -0.5430 -0.0044 -0.0000 -0.0000 0.0124 -0.0000 -0.0000 -0.0077 0.0050 ( 51.84%) -0.7200* C 3 s( 34.82%)p 1.87( 65.07%)d 0.00( 0.11%) 0.0005 -0.5898 -0.0188 -0.0001 -0.8042 0.0085 -0.0481 -0.0392 -0.0000 -0.0000 0.0162 -0.0000 -0.0000 -0.0236 0.0181 62. (0.01729) BD*( 1) C 2 - H 5 ( 35.82%) 0.5985* C 2 s( 47.69%)p 1.10( 52.26%)d 0.00( 0.05%) 0.0004 -0.6906 0.0022 0.0034 -0.6385 -0.0094 0.3388 -0.0063 -0.0000 -0.0000 0.0192 -0.0000 -0.0000 -0.0017 0.0099 ( 64.18%) -0.8011* H 5 s(100.00%) -1.0000 -0.0016 63. (0.06835) BD*( 1) C 3 - O 4 ( 60.25%) 0.7762* C 3 s( 32.62%)p 2.06( 67.27%)d 0.00( 0.11%) -0.0005 0.5710 -0.0114 -0.0015 -0.4616 -0.0272 0.6768 0.0273 0.0000 0.0000 -0.0298 0.0000 0.0000 0.0020 -0.0144 ( 39.75%) -0.6305* O 4 s( 32.01%)p 2.12( 67.94%)d 0.00( 0.05%) -0.0000 0.5652 -0.0245 -0.0009 0.6846 0.0159 -0.4587 -0.0064 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0083 -0.0074 64. (0.51906) BD*( 2) C 3 - O 4 ( 71.84%) 0.8476* C 3 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 0.9958 -0.0744 0.0000 -0.0494 0.0187 0.0000 0.0000 ( 28.16%) -0.5306* O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0103 0.0000 0.0232 -0.0220 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 23.7 90.0 355.4 28.3 90.0 231.3 27.6 2. BD ( 1) C 1 - C 3 90.0 76.5 90.0 95.0 18.4 90.0 239.9 16.7 3. BD ( 1) C 1 - H 6 90.0 263.7 90.0 255.8 7.9 -- -- -- 4. BD ( 1) C 2 - C 3 90.0 157.0 90.0 130.1 27.0 90.0 6.3 29.2 5. BD ( 1) C 2 - H 5 90.0 323.7 90.0 332.8 9.1 -- -- -- 6. BD ( 1) C 3 - O 4 90.0 136.5 90.0 124.8 11.8 90.0 326.4 9.9 7. BD ( 2) C 3 - O 4 90.0 136.5 0.0 0.0 90.0 0.0 0.0 90.0 12. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) O 4 -- -- 90.0 119.9 -- -- -- -- 15. LP ( 2) O 4 -- -- 90.0 227.4 -- -- -- -- 64. BD*( 2) C 3 - O 4 90.0 136.5 0.0 0.0 90.0 0.0 0.0 90.0 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 / 18. RY*( 3) C 1 2.09 1.70 0.055 1. BD ( 1) C 1 - C 2 / 26. RY*( 1) C 2 1.79 1.34 0.045 1. BD ( 1) C 1 - C 2 / 29. RY*( 4) C 2 0.55 1.45 0.026 1. BD ( 1) C 1 - C 2 / 37. RY*( 2) C 3 2.67 1.42 0.056 1. BD ( 1) C 1 - C 2 / 38. RY*( 3) C 3 1.22 1.47 0.039 1. BD ( 1) C 1 - C 2 / 39. RY*( 4) C 3 3.12 1.67 0.066 1. BD ( 1) C 1 - C 2 / 59. BD*( 1) C 1 - C 3 9.39 1.13 0.093 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 2 - C 3 18.03 0.91 0.115 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 3 - O 4 44.91 0.88 0.180 2. BD ( 1) C 1 - C 3 / 26. RY*( 1) C 2 1.04 1.81 0.039 2. BD ( 1) C 1 - C 3 / 46. RY*( 1) O 4 1.18 2.07 0.045 2. BD ( 1) C 1 - C 3 / 58. BD*( 1) C 1 - C 2 9.96 0.93 0.086 2. BD ( 1) C 1 - C 3 / 60. BD*( 1) C 1 - H 6 1.91 1.24 0.044 2. BD ( 1) C 1 - C 3 / 61. BD*( 1) C 2 - C 3 4.31 1.38 0.070 2. BD ( 1) C 1 - C 3 / 62. BD*( 1) C 2 - H 5 6.45 1.25 0.080 2. BD ( 1) C 1 - C 3 / 63. BD*( 1) C 3 - O 4 5.96 1.36 0.081 3. BD ( 1) C 1 - H 6 / 38. RY*( 3) C 3 0.65 1.75 0.030 3. BD ( 1) C 1 - H 6 / 39. RY*( 4) C 3 1.22 1.95 0.044 3. BD ( 1) C 1 - H 6 / 40. RY*( 5) C 3 1.41 2.25 0.050 3. BD ( 1) C 1 - H 6 / 58. BD*( 1) C 1 - C 2 1.24 0.74 0.027 3. BD ( 1) C 1 - H 6 / 59. BD*( 1) C 1 - C 3 1.15 1.41 0.036 3. BD ( 1) C 1 - H 6 / 61. BD*( 1) C 2 - C 3 0.67 1.19 0.026 4. BD ( 1) C 2 - C 3 / 16. RY*( 1) C 1 1.87 1.44 0.047 4. BD ( 1) C 2 - C 3 / 19. RY*( 4) C 1 0.62 1.79 0.030 4. BD ( 1) C 2 - C 3 / 48. RY*( 3) O 4 0.50 2.64 0.033 4. BD ( 1) C 2 - C 3 / 56. RY*( 1) H 5 0.51 1.24 0.023 4. BD ( 1) C 2 - C 3 / 58. BD*( 1) C 1 - C 2 7.64 0.84 0.072 4. BD ( 1) C 2 - C 3 / 59. BD*( 1) C 1 - C 3 4.88 1.52 0.077 4. BD ( 1) C 2 - C 3 / 60. BD*( 1) C 1 - H 6 7.58 1.15 0.084 4. BD ( 1) C 2 - C 3 / 63. BD*( 1) C 3 - O 4 4.88 1.27 0.071 5. BD ( 1) C 2 - H 5 / 37. RY*( 2) C 3 2.29 1.70 0.056 5. BD ( 1) C 2 - H 5 / 41. RY*( 6) C 3 0.70 3.52 0.044 5. BD ( 1) C 2 - H 5 / 58. BD*( 1) C 1 - C 2 0.84 0.73 0.022 5. BD ( 1) C 2 - H 5 / 63. BD*( 1) C 3 - O 4 2.04 1.16 0.044 6. BD ( 1) C 3 - O 4 / 16. RY*( 1) C 1 0.75 1.60 0.031 6. BD ( 1) C 3 - O 4 / 26. RY*( 1) C 2 0.68 1.88 0.032 6. BD ( 1) C 3 - O 4 / 37. RY*( 2) C 3 0.54 1.96 0.029 6. BD ( 1) C 3 - O 4 / 59. BD*( 1) C 1 - C 3 1.54 1.67 0.046 6. BD ( 1) C 3 - O 4 / 60. BD*( 1) C 1 - H 6 1.87 1.30 0.044 6. BD ( 1) C 3 - O 4 / 61. BD*( 1) C 2 - C 3 2.84 1.45 0.058 6. BD ( 1) C 3 - O 4 / 62. BD*( 1) C 2 - H 5 0.84 1.31 0.030 7. BD ( 2) C 3 - O 4 / 12. LP*( 1) C 1 33.41 0.16 0.079 7. BD ( 2) C 3 - O 4 / 13. LP ( 1) C 2 10.81 0.14 0.045 7. BD ( 2) C 3 - O 4 / 17. RY*( 2) C 1 1.60 1.05 0.037 7. BD ( 2) C 3 - O 4 / 27. RY*( 2) C 2 1.12 0.99 0.030 7. BD ( 2) C 3 - O 4 / 64. BD*( 2) C 3 - O 4 5.39 0.32 0.042 8. CR ( 1) C 1 / 38. RY*( 3) C 3 2.49 11.23 0.150 8. CR ( 1) C 1 / 40. RY*( 5) C 3 1.87 11.74 0.132 8. CR ( 1) C 1 / 57. RY*( 1) H 6 0.74 10.63 0.079 8. CR ( 1) C 1 / 58. BD*( 1) C 1 - C 2 1.03 10.22 0.093 8. CR ( 1) C 1 / 59. BD*( 1) C 1 - C 3 1.82 10.89 0.128 8. CR ( 1) C 1 / 60. BD*( 1) C 1 - H 6 1.13 10.52 0.097 8. CR ( 1) C 1 / 63. BD*( 1) C 3 - O 4 1.69 10.65 0.122 9. CR ( 1) C 2 / 37. RY*( 2) C 3 2.16 11.23 0.139 9. CR ( 1) C 2 / 56. RY*( 1) H 5 0.85 10.66 0.085 9. CR ( 1) C 2 / 58. BD*( 1) C 1 - C 2 1.05 10.26 0.094 9. CR ( 1) C 2 / 63. BD*( 1) C 3 - O 4 4.34 10.69 0.196 10. CR ( 1) C 3 / 18. RY*( 3) C 1 1.82 11.45 0.129 10. CR ( 1) C 3 / 26. RY*( 1) C 2 0.62 11.09 0.074 10. CR ( 1) C 3 / 28. RY*( 3) C 2 0.55 11.16 0.070 10. CR ( 1) C 3 / 59. BD*( 1) C 1 - C 3 3.78 10.89 0.184 10. CR ( 1) C 3 / 60. BD*( 1) C 1 - H 6 3.96 10.52 0.183 10. CR ( 1) C 3 / 62. BD*( 1) C 2 - H 5 2.64 10.53 0.149 10. CR ( 1) C 3 / 63. BD*( 1) C 3 - O 4 0.87 10.64 0.088 11. CR ( 1) O 4 / 37. RY*( 2) C 3 0.93 19.89 0.122 11. CR ( 1) O 4 / 38. RY*( 3) C 3 0.84 19.94 0.116 11. CR ( 1) O 4 / 39. RY*( 4) C 3 1.79 20.14 0.170 11. CR ( 1) O 4 / 61. BD*( 1) C 2 - C 3 2.70 19.38 0.209 12. LP*( 1) C 1 / 17. RY*( 2) C 1 3.65 0.89 0.087 12. LP*( 1) C 1 / 22. RY*( 7) C 1 1.30 1.86 0.075 12. LP*( 1) C 1 / 36. RY*( 1) C 3 2.38 1.46 0.089 12. LP*( 1) C 1 / 45. RY*( 10) C 3 0.73 1.34 0.048 12. LP*( 1) C 1 / 64. BD*( 2) C 3 - O 4 116.55 0.16 0.155 13. LP ( 1) C 2 / 12. LP*( 1) C 1 215.72 0.02 0.064 13. LP ( 1) C 2 / 27. RY*( 2) C 2 2.40 0.85 0.063 13. LP ( 1) C 2 / 32. RY*( 7) C 2 0.91 1.99 0.060 13. LP ( 1) C 2 / 36. RY*( 1) C 3 2.47 1.48 0.084 13. LP ( 1) C 2 / 64. BD*( 2) C 3 - O 4 82.70 0.17 0.131 14. LP ( 1) O 4 / 37. RY*( 2) C 3 2.65 1.70 0.060 14. LP ( 1) O 4 / 38. RY*( 3) C 3 2.32 1.75 0.057 14. LP ( 1) O 4 / 39. RY*( 4) C 3 2.10 1.95 0.057 14. LP ( 1) O 4 / 59. BD*( 1) C 1 - C 3 1.96 1.41 0.047 14. LP ( 1) O 4 / 61. BD*( 1) C 2 - C 3 6.69 1.18 0.081 15. LP ( 2) O 4 / 37. RY*( 2) C 3 1.05 1.28 0.034 15. LP ( 2) O 4 / 38. RY*( 3) C 3 1.96 1.33 0.047 15. LP ( 2) O 4 / 39. RY*( 4) C 3 1.13 1.53 0.038 15. LP ( 2) O 4 / 40. RY*( 5) C 3 1.47 1.83 0.048 15. LP ( 2) O 4 / 41. RY*( 6) C 3 0.54 3.10 0.038 15. LP ( 2) O 4 / 58. BD*( 1) C 1 - C 2 1.41 0.32 0.019 15. LP ( 2) O 4 / 59. BD*( 1) C 1 - C 3 10.95 0.99 0.095 15. LP ( 2) O 4 / 61. BD*( 1) C 2 - C 3 25.20 0.77 0.125 15. LP ( 2) O 4 / 63. BD*( 1) C 3 - O 4 2.72 0.74 0.041 64. BD*( 2) C 3 - O 4 / 17. RY*( 2) C 1 2.44 0.73 0.074 64. BD*( 2) C 3 - O 4 / 27. RY*( 2) C 2 0.93 0.68 0.044 64. BD*( 2) C 3 - O 4 / 36. RY*( 1) C 3 2.86 1.30 0.105 64. BD*( 2) C 3 - O 4 / 45. RY*( 10) C 3 3.45 1.18 0.112 64. BD*( 2) C 3 - O 4 / 47. RY*( 2) O 4 2.91 1.16 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H2O) 1. BD ( 1) C 1 - C 2 1.89457 -0.36628 63(v),61(g),59(g),39(v) 37(v),18(g),26(g),38(v) 29(g) 2. BD ( 1) C 1 - C 3 1.96003 -0.83936 58(g),62(v),63(g),61(g) 60(g),46(v),26(v) 3. BD ( 1) C 1 - H 6 1.99342 -0.64498 40(v),58(g),39(v),59(g) 61(v),38(v) 4. BD ( 1) C 2 - C 3 1.96408 -0.75044 58(g),60(v),63(g),59(g) 16(v),19(v),56(v),48(v) 5. BD ( 1) C 2 - H 5 1.99496 -0.63918 37(v),63(v),58(g),41(v) 6. BD ( 1) C 3 - O 4 1.99555 -0.90529 61(g),60(v),59(g),62(v) 16(v),26(v),37(g) 7. BD ( 2) C 3 - O 4 1.96302 -0.31056 12(v),13(v),64(g),17(v) 27(v) 8. CR ( 1) C 1 1.99868 -10.12745 38(v),59(g),40(v),63(v) 60(g),58(g),57(v) 9. CR ( 1) C 2 1.99909 -10.17027 63(v),37(v),58(g),56(v) 10. CR ( 1) C 3 1.99798 -10.12028 60(v),59(g),62(v),18(v) 63(g),26(v),28(v) 11. CR ( 1) O 4 1.99986 -18.83773 61(v),39(v),37(v),38(v) 12. LP*( 1) C 1 0.68220 -0.15118 13(v),64(v),17(g),36(v) 22(g),45(v) 13. LP ( 1) C 2 0.81241 -0.16883 12(v),64(v),36(v),27(g) 32(g) 14. LP ( 1) O 4 1.98056 -0.64217 61(v),37(v),38(v),39(v) 59(v) 15. LP ( 2) O 4 1.87489 -0.22396 61(v),59(v),63(g),38(v) 40(v),58(r),39(v),37(v) 41(v) 16. RY*( 1) C 1 0.00386 0.69352 17. RY*( 2) C 1 0.00161 0.73843 18. RY*( 3) C 1 0.00122 1.33366 19. RY*( 4) C 1 0.00077 1.03658 20. RY*( 5) C 1 0.00014 2.29719 21. RY*( 6) C 1 0.00001 3.75614 22. RY*( 7) C 1 0.00000 1.71107 23. RY*( 8) C 1 0.00000 1.90611 24. RY*( 9) C 1 0.00001 2.35857 25. RY*( 10) C 1 0.00000 2.33751 26. RY*( 1) C 2 0.00333 0.97317 27. RY*( 2) C 2 0.00272 0.68242 28. RY*( 3) C 2 0.00081 1.03917 29. RY*( 4) C 2 0.00063 1.08615 30. RY*( 5) C 2 0.00004 2.19615 31. RY*( 6) C 2 0.00001 1.89286 32. RY*( 7) C 2 0.00000 1.81896 33. RY*( 8) C 2 0.00000 1.72347 34. RY*( 9) C 2 0.00000 3.70905 35. RY*( 10) C 2 0.00000 2.39929 36. RY*( 1) C 3 0.01763 1.30715 37. RY*( 2) C 3 0.01119 1.05667 38. RY*( 3) C 3 0.01027 1.10568 39. RY*( 4) C 3 0.00934 1.30707 40. RY*( 5) C 3 0.00180 1.60981 41. RY*( 6) C 3 0.00087 2.87811 42. RY*( 7) C 3 0.00001 2.22557 43. RY*( 8) C 3 0.00000 1.50990 44. RY*( 9) C 3 0.00000 2.23562 45. RY*( 10) C 3 0.00000 1.18688 46. RY*( 1) O 4 0.00159 1.23027 47. RY*( 2) O 4 0.00135 1.16130 48. RY*( 3) O 4 0.00070 1.89065 49. RY*( 4) O 4 0.00003 1.32947 50. RY*( 5) O 4 0.00000 3.85300 51. RY*( 6) O 4 0.00000 2.51096 52. RY*( 7) O 4 0.00000 2.08881 53. RY*( 8) O 4 0.00000 2.04322 54. RY*( 9) O 4 0.00000 2.38966 55. RY*( 10) O 4 0.00000 2.21835 56. RY*( 1) H 5 0.00090 0.49002 57. RY*( 1) H 6 0.00071 0.49997 58. BD*( 1) C 1 - C 2 0.04703 0.09187 59. BD*( 1) C 1 - C 3 0.06131 0.76743 60. BD*( 1) C 1 - H 6 0.01470 0.39656 61. BD*( 1) C 2 - C 3 0.08938 0.54246 62. BD*( 1) C 2 - H 5 0.01729 0.40676 63. BD*( 1) C 3 - O 4 0.06835 0.51786 64. BD*( 2) C 3 - O 4 0.51906 0.00520 12(v),13(v),45(g),47(g) 36(g),17(v),27(v) ------------------------------- Total Lewis 26.42909 ( 94.3896%) Valence non-Lewis 1.49932 ( 5.3547%) Rydberg non-Lewis 0.07159 ( 0.2557%) ------------------------------- Total unit 1 28.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C3H2O1\AVANAARTSEN\11-Mar-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C3H2O\\0,1\C\C,1,1.658937056\C,1,1.223357485,2,52.83155446\O,3,1.275 ,1,120.,2,180.,0\H,2,1.09,1,120.,3,-180.,0\H,1,1.09,2,120.,3,180.,0\\V ersion=ES64L-G16RevB.01\State=1-A'\HF=-190.4830746\RMSD=9.339e-09\Dipo le=-2.298494,0.,0.3253679\Quadrupole=-0.7484847,-0.310232,1.0587167,0. ,0.8391583,0.\PG=CS [SG(C3H2O1)]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 10.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 22:08:25 2019.