Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513768/Gau-27520.inp" -scrdir="/scratch/webmo-13362/513768/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27521. 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). 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 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 23-Aug-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------- Acetone anion C3H5O(-1) ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.55481 B2 1.38416 B3 1.09022 B4 1.08912 B5 1.27248 B6 1.1012 B7 1.1001 B8 1.1012 A1 115.97757 A2 120.49884 A3 122.04502 A4 115.02371 A5 109.53716 A6 114.58879 A7 109.53716 D1 180. D2 0. D3 180. D4 -122.06038 D5 0. D6 122.06038 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 1.554814 3 6 0 1.244312 0.000000 2.161102 4 1 0 1.330253 0.000000 3.247925 5 1 0 2.168164 0.000000 1.584322 6 8 0 -1.153035 0.000000 2.093064 7 1 0 -0.550875 0.879521 -0.368261 8 1 0 1.000339 0.000000 -0.457754 9 1 0 -0.550875 -0.879521 -0.368261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554814 0.000000 3 C 2.493728 1.384160 0.000000 4 H 3.509785 2.153184 1.090216 0.000000 5 H 2.685333 2.168365 1.089118 1.862705 0.000000 6 O 2.389645 1.272479 2.398312 2.738690 3.359937 7 H 1.101198 2.185231 3.223962 4.170012 3.461114 8 H 1.100099 2.247467 2.630196 3.720337 2.352422 9 H 1.101198 2.185231 3.223962 4.170012 3.461114 6 7 8 9 6 O 0.000000 7 H 2.682214 0.000000 8 H 3.338217 1.785450 0.000000 9 H 2.682214 1.759042 1.785450 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442369 -1.304773 0.000000 2 6 0 0.000000 0.185783 0.000000 3 6 0 -1.365385 0.412988 0.000000 4 1 0 -1.756992 1.430443 0.000000 5 1 0 -2.086952 -0.402804 0.000000 6 8 0 0.952241 1.029844 0.000000 7 1 0 1.075253 -1.501081 0.879521 8 1 0 -0.386390 -2.028220 0.000000 9 1 0 1.075253 -1.501081 -0.879521 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3198007 9.3991612 5.0729730 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.1735004738 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 3.95D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 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") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=8456667. 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) = -192.528863882 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.83013 -9.99624 -9.98160 -9.91264 -0.72222 Alpha occ. eigenvalues -- -0.52080 -0.44871 -0.28091 -0.22031 -0.21582 Alpha occ. eigenvalues -- -0.20454 -0.14565 -0.12092 -0.08711 0.02416 Alpha occ. eigenvalues -- 0.05540 Alpha virt. eigenvalues -- 0.29055 0.29084 0.32724 0.36572 0.37158 Alpha virt. eigenvalues -- 0.38989 0.44553 0.54450 0.58506 0.73957 Alpha virt. eigenvalues -- 0.75183 0.78878 0.84989 0.87137 0.88604 Alpha virt. eigenvalues -- 0.91155 0.92131 0.97018 1.06124 1.06248 Alpha virt. eigenvalues -- 1.07821 1.12650 1.14837 1.17972 1.27718 Alpha virt. eigenvalues -- 1.30865 1.38904 1.41054 1.42691 1.61135 Alpha virt. eigenvalues -- 1.69819 1.90441 1.94995 2.00350 2.07832 Alpha virt. eigenvalues -- 2.08454 2.13057 2.20121 2.21096 2.27255 Alpha virt. eigenvalues -- 2.41928 2.42558 2.44340 2.59919 2.62680 Alpha virt. eigenvalues -- 2.74633 2.87971 3.01471 3.18207 3.28924 Alpha virt. eigenvalues -- 4.20454 4.36879 4.43396 4.76007 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.83013 -9.99624 -9.98160 -9.91264 -0.72222 1 1 C 1S 0.00003 0.00604 0.99290 0.00002 -0.02847 2 2S 0.00021 0.00013 0.04996 -0.00021 0.05370 3 2PX 0.00006 0.00005 0.00020 0.00003 -0.00004 4 2PY -0.00003 -0.00016 -0.00041 -0.00002 0.03134 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00138 0.00451 -0.01725 0.00083 0.01778 7 3PX 0.00061 -0.00194 -0.00003 -0.00013 0.01256 8 3PY -0.00035 0.00154 -0.00084 0.00036 0.00403 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00012 -0.00913 0.00001 -0.00134 11 4YY -0.00003 -0.00063 -0.00926 0.00003 0.00693 12 4ZZ 0.00005 -0.00017 -0.00912 -0.00009 -0.00062 13 4XY 0.00005 -0.00001 0.00008 -0.00003 -0.00067 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 -0.00004 0.99297 -0.00627 -0.00370 -0.11907 17 2S 0.00038 0.04852 -0.00054 -0.00059 0.22820 18 2PX 0.00015 0.00056 -0.00008 0.00037 0.11866 19 2PY 0.00016 0.00004 0.00008 -0.00010 0.09813 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00171 -0.01214 0.00302 0.00427 0.09811 22 3PX -0.00310 0.00496 0.00086 -0.00219 -0.02453 23 3PY -0.00328 0.00484 -0.00298 0.00111 -0.03479 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00041 -0.00832 -0.00016 -0.00031 0.00444 26 4YY -0.00032 -0.00877 -0.00029 -0.00021 -0.00046 27 4ZZ -0.00010 -0.00927 -0.00010 -0.00009 -0.01942 28 4XY -0.00035 0.00053 0.00003 0.00002 0.02066 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00331 -0.00011 0.99273 -0.02386 32 2S 0.00007 -0.00030 -0.00025 0.04915 0.04474 33 2PX 0.00002 -0.00031 -0.00005 -0.00017 0.03376 34 2PY -0.00007 0.00014 0.00008 -0.00003 0.00070 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00124 0.00637 0.00087 -0.01322 0.00907 37 3PX -0.00028 0.00217 0.00069 -0.00111 0.00277 38 3PY 0.00161 -0.00272 0.00013 -0.00010 0.02277 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 -0.00045 0.00007 -0.00926 0.00704 41 4YY -0.00002 -0.00020 -0.00001 -0.00937 -0.00153 42 4ZZ 0.00002 -0.00017 -0.00014 -0.00967 -0.00271 43 4XY -0.00003 0.00001 0.00002 -0.00004 0.00091 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 -0.00010 0.00007 -0.00006 -0.00032 0.00810 47 2S -0.00061 0.00081 0.00017 0.00229 -0.00549 48 5 H 1S 0.00017 -0.00032 -0.00003 -0.00039 0.00802 49 2S 0.00051 -0.00094 0.00008 0.00209 0.00951 50 6 O 1S 0.99274 0.00003 -0.00007 0.00001 -0.19057 51 2S 0.02550 0.00080 -0.00032 0.00003 0.40604 52 2PX -0.00068 0.00005 0.00002 -0.00003 -0.10547 53 2PY -0.00061 0.00005 0.00004 -0.00001 -0.09695 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.01436 -0.00512 0.00129 -0.00042 0.42547 56 3PX -0.00134 0.00182 -0.00048 0.00027 -0.04154 57 3PY -0.00113 0.00164 -0.00015 -0.00011 -0.03754 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00793 0.00016 -0.00010 0.00008 -0.00053 60 4YY -0.00799 0.00013 -0.00011 0.00008 -0.00227 61 4ZZ -0.00816 0.00071 -0.00032 -0.00001 -0.00971 62 4XY 0.00022 -0.00049 0.00003 0.00003 0.01158 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00006 -0.00017 -0.00005 -0.00002 0.01341 66 2S 0.00000 0.00041 0.00283 0.00000 0.00264 67 8 H 1S 0.00009 -0.00022 -0.00010 -0.00005 0.01072 68 2S 0.00017 -0.00070 0.00264 -0.00005 0.00596 69 9 H 1S 0.00006 -0.00017 -0.00005 -0.00002 0.01341 70 2S 0.00000 0.00041 0.00283 0.00000 0.00264 6 7 8 9 10 O O O O O Eigenvalues -- -0.52080 -0.44871 -0.28091 -0.22031 -0.21582 1 1 C 1S -0.16792 0.09062 0.01872 -0.00105 0.00000 2 2S 0.32371 -0.17945 -0.03926 0.00381 0.00000 3 2PX -0.01075 -0.05388 -0.07631 0.35054 0.00000 4 2PY -0.00007 0.05518 0.23579 0.16695 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41522 6 3S 0.28843 -0.17150 -0.01749 0.01320 0.00000 7 3PX -0.00808 -0.02399 -0.04361 0.15743 0.00000 8 3PY -0.01760 0.02589 0.10417 0.07434 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18797 10 4XX 0.00167 -0.00008 -0.00563 -0.00629 0.00000 11 4YY -0.00150 0.00524 0.01135 -0.00779 0.00000 12 4ZZ -0.00005 -0.00427 -0.00676 0.01371 0.00000 13 4XY -0.00044 -0.00524 -0.00865 -0.01612 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02238 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00668 16 2 C 1S -0.06740 -0.06670 -0.12379 -0.01423 0.00000 17 2S 0.13475 0.13820 0.27306 0.03022 0.00000 18 2PX -0.08690 -0.19468 -0.02547 0.11891 0.00000 19 2PY -0.13783 0.04105 -0.12357 0.00155 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.14315 21 3S 0.09253 0.08896 0.18506 0.06712 0.00000 22 3PX -0.00491 -0.03384 -0.00009 -0.01515 0.00000 23 3PY -0.02678 0.00052 -0.04686 0.00411 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05805 25 4XX -0.00383 0.00572 -0.01199 0.00298 0.00000 26 4YY 0.00441 -0.01330 -0.00722 -0.00515 0.00000 27 4ZZ -0.00522 -0.00549 -0.00885 -0.00125 0.00000 28 4XY -0.01431 -0.00390 -0.00501 -0.01322 0.00000 29 4XZ 0.00000 0.00000 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0.00000 0.00000 49 2S 0.00110 -0.00091 0.00119 0.00000 0.00000 50 6 O 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX -0.00000 0.00000 0.00001 0.00000 0.00000 53 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00000 0.00004 0.00000 0.00000 56 3PX -0.00000 0.00004 0.00025 0.00000 0.00000 57 3PY -0.00001 0.00000 -0.00002 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00006 0.00001 59 4XX -0.00000 -0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 62 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 2S -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00002 -0.00001 -0.00003 0.00000 0.00000 69 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 70 2S -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 46 47 48 49 50 46 4 H 1S 0.21313 47 2S 0.13877 0.24485 48 5 H 1S -0.00050 -0.00987 0.21435 49 2S -0.01138 -0.04128 0.14389 0.25614 50 6 O 1S 0.00000 -0.00000 -0.00000 -0.00000 2.07766 51 2S -0.00000 0.00011 0.00000 0.00002 -0.04092 52 2PX -0.00000 -0.00012 0.00000 0.00038 0.00000 53 2PY -0.00000 0.00021 0.00000 -0.00003 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00013 -0.00092 0.00001 0.00034 -0.04155 56 3PX -0.00046 -0.00122 0.00006 0.00398 0.00000 57 3PY 0.00001 0.00139 0.00000 -0.00036 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00000 -0.00007 -0.00000 0.00003 -0.00034 60 4YY 0.00000 0.00001 -0.00000 -0.00001 -0.00035 61 4ZZ 0.00000 0.00003 -0.00000 -0.00000 -0.00039 62 4XY 0.00000 0.00002 0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00000 -0.00000 0.00000 0.00002 0.00000 66 2S -0.00000 -0.00029 0.00002 0.00015 -0.00001 67 8 H 1S 0.00000 0.00001 -0.00001 -0.00012 -0.00000 68 2S 0.00000 -0.00043 0.00027 0.00012 -0.00000 69 9 H 1S -0.00000 -0.00000 0.00000 0.00002 0.00000 70 2S -0.00000 -0.00029 0.00002 0.00015 -0.00001 51 52 53 54 55 51 2S 0.47989 52 2PX 0.00000 0.64795 53 2PY 0.00000 0.00000 0.67871 54 2PZ 0.00000 0.00000 0.00000 0.65258 55 3S 0.44518 0.00000 0.00000 0.00000 0.76932 56 3PX 0.00000 0.22042 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.24053 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.24263 0.00000 59 4XX -0.00643 0.00000 0.00000 0.00000 -0.01512 60 4YY -0.00647 0.00000 0.00000 0.00000 -0.01345 61 4ZZ -0.00557 0.00000 0.00000 0.00000 -0.00848 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 2S 0.00007 0.00003 0.00026 0.00024 0.00156 67 8 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 68 2S 0.00004 -0.00008 0.00050 0.00000 0.00021 69 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 70 2S 0.00007 0.00003 0.00026 0.00024 0.00156 56 57 58 59 60 56 3PX 0.30250 57 3PY 0.00000 0.34508 58 3PZ 0.00000 0.00000 0.36238 59 4XX 0.00000 0.00000 0.00000 0.00234 60 4YY 0.00000 0.00000 0.00000 0.00004 0.00185 61 4ZZ 0.00000 0.00000 0.00000 0.00012 0.00009 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00001 -0.00028 -0.00010 0.00000 -0.00000 66 2S 0.00018 0.00230 0.00180 -0.00002 -0.00007 67 8 H 1S -0.00000 0.00005 0.00000 0.00000 0.00000 68 2S -0.00090 0.00520 0.00000 -0.00001 0.00004 69 9 H 1S -0.00001 -0.00028 -0.00010 0.00000 -0.00000 70 2S 0.00018 0.00230 0.00180 -0.00002 -0.00007 61 62 63 64 65 61 4ZZ 0.00038 62 4XY 0.00000 0.00113 63 4XZ 0.00000 0.00000 0.00078 64 4YZ 0.00000 0.00000 0.00000 0.00074 65 7 H 1S -0.00000 0.00000 0.00000 -0.00000 0.21276 66 2S -0.00002 0.00000 0.00000 0.00001 0.12608 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00046 68 2S -0.00000 0.00001 0.00000 0.00000 -0.00794 69 9 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00042 70 2S -0.00002 0.00000 0.00000 0.00001 -0.00772 66 67 68 69 70 66 2S 0.21521 67 8 H 1S -0.00708 0.21363 68 2S -0.01857 0.13105 0.23531 69 9 H 1S -0.00772 -0.00046 -0.00794 0.21276 70 2S -0.03015 -0.00708 -0.01857 0.12608 0.21521 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.68649 3 2PX 0.69495 4 2PY 0.71356 5 2PZ 0.68712 6 3S 0.62722 7 3PX 0.33797 8 3PY 0.38000 9 3PZ 0.34720 10 4XX 0.00021 11 4YY -0.00046 12 4ZZ 0.00439 13 4XY 0.00988 14 4XZ 0.01031 15 4YZ 0.00375 16 2 C 1S 1.99209 17 2S 0.71679 18 2PX 0.75679 19 2PY 0.66652 20 2PZ 0.53367 21 3S 0.36265 22 3PX 0.04471 23 3PY 0.07364 24 3PZ 0.34866 25 4XX 0.01101 26 4YY 0.00633 27 4ZZ -0.02716 28 4XY 0.02083 29 4XZ 0.02067 30 4YZ 0.00696 31 3 C 1S 1.99155 32 2S 0.67098 33 2PX 0.70297 34 2PY 0.66965 35 2PZ 0.71288 36 3S 0.55440 37 3PX 0.28124 38 3PY 0.19850 39 3PZ 0.74027 40 4XX 0.00499 41 4YY 0.01202 42 4ZZ -0.02570 43 4XY 0.01171 44 4XZ 0.00269 45 4YZ 0.00017 46 4 H 1S 0.53103 47 2S 0.45292 48 5 H 1S 0.53370 49 2S 0.45872 50 6 O 1S 1.99248 51 2S 0.88107 52 2PX 0.95846 53 2PY 0.99021 54 2PZ 0.93532 55 3S 1.06381 56 3PX 0.60435 57 3PY 0.63525 58 3PZ 0.66856 59 4XX -0.00926 60 4YY -0.01049 61 4ZZ -0.01415 62 4XY 0.00767 63 4XZ 0.00399 64 4YZ 0.00323 65 7 H 1S 0.52872 66 2S 0.38501 67 8 H 1S 0.53132 68 2S 0.39733 69 9 H 1S 0.52872 70 2S 0.38501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.552632 0.248841 -0.128849 0.011608 -0.005241 -0.115074 2 C 0.248841 4.239724 0.556879 -0.013935 -0.001713 0.547681 3 C -0.128849 0.556879 5.561733 0.315944 0.299051 -0.085566 4 H 0.011608 -0.013935 0.315944 0.735514 -0.063023 -0.001143 5 H -0.005241 -0.001713 0.299051 -0.063023 0.758266 0.004431 6 O -0.115074 0.547681 -0.085566 -0.001143 0.004431 8.343220 7 H 0.327920 -0.020902 0.000806 -0.000295 0.000193 0.005945 8 H 0.274790 -0.001512 0.007535 -0.000419 0.000256 0.005054 9 H 0.327920 -0.020902 0.000806 -0.000295 0.000193 0.005945 7 8 9 1 C 0.327920 0.274790 0.327920 2 C -0.020902 -0.001512 -0.020902 3 C 0.000806 0.007535 0.000806 4 H -0.000295 -0.000419 -0.000295 5 H 0.000193 0.000256 0.000193 6 O 0.005945 0.005054 0.005945 7 H 0.680130 -0.034048 -0.046023 8 H -0.034048 0.711035 -0.034048 9 H -0.046023 -0.034048 0.680130 Mulliken charges: 1 1 C -0.494546 2 C 0.465839 3 C -0.528341 4 H 0.016045 5 H 0.007587 6 O -0.710491 7 H 0.086275 8 H 0.071357 9 H 0.086275 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.250638 2 C 0.465839 3 C -0.504709 6 O -0.710491 Electronic spatial extent (au): = 291.8927 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2066 Y= -2.9092 Z= 0.0000 Tot= 2.9165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6537 YY= -32.6610 ZZ= -28.3410 XY= -1.6096 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7685 YY= -0.7757 ZZ= 3.5442 XY= -1.6096 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.8619 YYY= 4.0774 ZZZ= -0.0000 XYY= -2.3052 XXY= -3.6153 XXZ= 0.0000 XZZ= 4.7619 YZZ= 0.5622 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.0932 YYYY= -198.9609 ZZZZ= -36.2416 XXXY= 13.7076 XXXZ= 0.0000 YYYX= 12.3055 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.1437 XXZZ= -40.0943 YYZZ= -37.6167 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 5.0219 N-N= 1.111735004738D+02 E-N=-6.793672416307D+02 KE= 1.908644082590D+02 Symmetry A' KE= 1.828770996198D+02 Symmetry A" KE= 7.987308639148D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.830131 29.028936 2 O -9.996244 15.887750 3 O -9.981599 15.882483 4 O -9.912636 15.880056 5 O -0.722218 2.526203 6 O -0.520801 1.483968 7 O -0.448712 1.462142 8 O -0.280907 1.489835 9 O -0.220309 1.058459 10 O -0.215820 0.938838 11 O -0.204538 1.178393 12 O -0.145646 1.585897 13 O -0.120916 1.722921 14 O -0.087107 1.540450 15 O 0.024156 2.251508 16 O 0.055401 1.514366 17 V 0.290547 0.971847 18 V 0.290836 1.416101 19 V 0.327235 0.908783 20 V 0.365720 1.058236 21 V 0.371577 1.247619 22 V 0.389895 1.150859 23 V 0.445529 1.534666 24 V 0.544498 1.807533 25 V 0.585059 1.359934 26 V 0.739572 1.795535 27 V 0.751829 2.123557 28 V 0.788785 2.158647 29 V 0.849895 2.030137 30 V 0.871373 2.373512 31 V 0.886043 2.221057 32 V 0.911549 2.346743 33 V 0.921313 2.697039 34 V 0.970180 2.252112 35 V 1.061241 2.551856 36 V 1.062483 2.588837 37 V 1.078214 2.822525 38 V 1.126496 2.689920 39 V 1.148374 2.560365 40 V 1.179724 2.652155 41 V 1.277184 3.562187 42 V 1.308653 2.804352 43 V 1.389039 2.634432 44 V 1.410544 2.591730 45 V 1.426913 2.227218 46 V 1.611351 2.519697 47 V 1.698194 2.594253 48 V 1.904414 2.956967 49 V 1.949952 2.822594 50 V 2.003497 3.172120 51 V 2.078323 2.831360 52 V 2.084542 3.065613 53 V 2.130575 3.039246 54 V 2.201214 3.159030 55 V 2.210956 3.393871 56 V 2.272551 3.394760 57 V 2.419277 3.548038 58 V 2.425575 3.542028 59 V 2.443404 3.649793 60 V 2.599186 3.587007 61 V 2.626799 3.880286 62 V 2.746327 4.170436 63 V 2.879708 3.848308 64 V 3.014708 4.540965 65 V 3.182071 4.827395 66 V 3.289236 4.861508 67 V 4.204543 10.400902 68 V 4.368790 10.290983 69 V 4.433960 10.147142 70 V 4.760070 10.485807 Total kinetic energy from orbitals= 1.908644082590D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513768/Gau-27521.EIn" output file "/scratch/webmo-13362/513768/Gau-27521.EOu" message file "/scratch/webmo-13362/513768/Gau-27521.EMs" fchk file "/scratch/webmo-13362/513768/Gau-27521.EFC" mat. el file "/scratch/webmo-13362/513768/Gau-27521.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513768/Gau-27521.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 26 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 26 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 26 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 64 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 64 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 64 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 78 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 9 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 16 to matrix element file. Write BOND TYPES from file 0 offset 0 length 16 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 36 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 9 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 9 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 9 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 9 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 9 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 9 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 9 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 27 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 27 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 2485 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 2485 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 2485 length 2485 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 2485 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 4900 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 7455 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 70 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 4900 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 2485 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 2485 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 2485 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 2485 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Acetone anion C3H5O(-1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -9.98156 2 C 1 s Val( 2s) 1.13973 0.00175 3 C 1 s Ryd( 3s) 0.00053 1.50934 4 C 1 s Ryd( 4s) 0.00001 4.35657 5 C 1 px Val( 2p) 1.20712 0.11936 6 C 1 px Ryd( 3p) 0.00322 0.86502 7 C 1 py Val( 2p) 1.15921 0.12855 8 C 1 py Ryd( 3p) 0.00097 0.75340 9 C 1 pz Val( 2p) 1.21034 0.11392 10 C 1 pz Ryd( 3p) 0.00064 0.81552 11 C 1 dxy Ryd( 3d) 0.00125 2.34851 12 C 1 dxz Ryd( 3d) 0.00136 2.33630 13 C 1 dyz Ryd( 3d) 0.00043 1.99711 14 C 1 dx2y2 Ryd( 3d) 0.00049 2.26348 15 C 1 dz2 Ryd( 3d) 0.00073 2.27379 16 C 2 s Cor( 1s) 2.00000 -9.99621 17 C 2 s Val( 2s) 0.83437 0.17343 18 C 2 s Ryd( 3s) 0.00257 1.68604 19 C 2 s Ryd( 4s) 0.00011 3.91623 20 C 2 px Val( 2p) 0.95436 0.28366 21 C 2 px Ryd( 3p) 0.01278 1.03216 22 C 2 py Val( 2p) 0.87344 0.25858 23 C 2 py Ryd( 3p) 0.01201 1.09069 24 C 2 pz Val( 2p) 0.91289 0.15496 25 C 2 pz Ryd( 3p) 0.00308 0.86121 26 C 2 dxy Ryd( 3d) 0.00127 2.63487 27 C 2 dxz Ryd( 3d) 0.00246 2.28370 28 C 2 dyz Ryd( 3d) 0.00068 2.18578 29 C 2 dx2y2 Ryd( 3d) 0.00295 2.73624 30 C 2 dz2 Ryd( 3d) 0.00044 2.49722 31 C 3 s Cor( 1s) 2.00000 -9.91261 32 C 3 s Val( 2s) 1.05428 0.10240 33 C 3 s Ryd( 3s) 0.00032 1.21385 34 C 3 s Ryd( 4s) 0.00007 4.37697 35 C 3 px Val( 2p) 1.11187 0.22023 36 C 3 px Ryd( 3p) 0.00294 0.81488 37 C 3 py Val( 2p) 1.16762 0.20657 38 C 3 py Ryd( 3p) 0.00201 1.16881 39 C 3 pz Val( 2p) 1.42695 0.11866 40 C 3 pz Ryd( 3p) 0.00584 0.82349 41 C 3 dxy Ryd( 3d) 0.00112 2.51099 42 C 3 dxz Ryd( 3d) 0.00037 2.16233 43 C 3 dyz Ryd( 3d) 0.00006 1.95567 44 C 3 dx2y2 Ryd( 3d) 0.00093 2.51622 45 C 3 dz2 Ryd( 3d) 0.00090 2.37245 46 H 4 s Val( 1s) 0.82634 0.30419 47 H 4 s Ryd( 2s) 0.00200 0.84566 48 H 5 s Val( 1s) 0.83875 0.29011 49 H 5 s Ryd( 2s) 0.00118 0.84924 50 O 6 s Cor( 1s) 2.00000 -18.83008 51 O 6 s Val( 2s) 1.70966 -0.38383 52 O 6 s Ryd( 3s) 0.00046 2.03794 53 O 6 s Ryd( 4s) 0.00005 3.75329 54 O 6 px Val( 2p) 1.69723 0.02373 55 O 6 px Ryd( 3p) 0.00078 1.50221 56 O 6 py Val( 2p) 1.74308 0.02504 57 O 6 py Ryd( 3p) 0.00111 1.45399 58 O 6 pz Val( 2p) 1.63894 0.03744 59 O 6 pz Ryd( 3p) 0.00135 1.28239 60 O 6 dxy Ryd( 3d) 0.00273 2.69415 61 O 6 dxz Ryd( 3d) 0.00130 2.21446 62 O 6 dyz Ryd( 3d) 0.00127 2.18808 63 O 6 dx2y2 Ryd( 3d) 0.00225 2.43302 64 O 6 dz2 Ryd( 3d) 0.00082 2.33075 65 H 7 s Val( 1s) 0.79862 0.25951 66 H 7 s Ryd( 2s) 0.00298 0.83920 67 H 8 s Val( 1s) 0.81046 0.25738 68 H 8 s Ryd( 2s) 0.00233 0.84443 69 H 9 s Val( 1s) 0.79862 0.25951 70 H 9 s Ryd( 2s) 0.00298 0.83920 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.72604 1.99999 4.71640 0.00964 6.72604 C 2 0.38659 2.00000 3.57506 0.03835 5.61341 C 3 -0.77528 2.00000 4.76071 0.01457 6.77528 H 4 0.17166 0.00000 0.82634 0.00200 0.82834 H 5 0.16007 0.00000 0.83875 0.00118 0.83993 O 6 -0.80102 2.00000 6.78891 0.01212 8.80102 H 7 0.19840 0.00000 0.79862 0.00298 0.80160 H 8 0.18721 0.00000 0.81046 0.00233 0.81279 H 9 0.19840 0.00000 0.79862 0.00298 0.80160 ==================================================================== * Total * -1.00000 7.99999 23.91388 0.08614 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9998% of 8) Valence 23.91388 ( 99.6412% of 24) Natural Minimal Basis 31.91386 ( 99.7308% of 32) Natural Rydberg Basis 0.08614 ( 0.2692% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.58) C 2 [core]2s( 0.83)2p( 2.74)3p( 0.03)3d( 0.01) C 3 [core]2s( 1.05)2p( 3.71)3p( 0.01) H 4 1s( 0.83) H 5 1s( 0.84) O 6 [core]2s( 1.71)2p( 5.08)3d( 0.01) H 7 1s( 0.80) H 8 1s( 0.81) H 9 1s( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 31.21133 0.78867 4 9 0 3 2 1 2 2 1.88 31.21258 0.78742 4 9 0 3 1 1 3 2 1.64 31.40197 0.59803 4 9 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 23.40199 ( 97.508% of 24) ================== ============================= Total Lewis 31.40197 ( 98.131% of 32) ----------------------------------------------------- Valence non-Lewis 0.54201 ( 1.694% of 32) Rydberg non-Lewis 0.05602 ( 0.175% of 32) ================== ============================= Total non-Lewis 0.59803 ( 1.869% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.97822) LP ( 1) O 6 s( 60.87%)p 0.64( 39.10%)d 0.00( 0.03%) 0.0000 0.7802 0.0080 0.0003 0.4854 -0.0021 0.3943 0.0001 0.0000 0.0000 -0.0133 0.0000 0.0000 -0.0026 0.0087 6. (1.88514) LP ( 2) O 6 s( 0.02%)p99.99( 99.86%)d 5.56( 0.12%) 0.0000 0.0144 -0.0011 -0.0004 -0.6439 0.0034 0.7642 -0.0056 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0337 0.0009 7. (1.64145) LP ( 3) O 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0007 0.0000 -0.0276 -0.0277 0.0000 0.0000 8. (1.98840) BD ( 1) C 1- C 2 ( 54.91%) 0.7410* C 1 s( 29.90%)p 2.34( 70.06%)d 0.00( 0.04%) 0.0000 0.5468 0.0025 -0.0022 -0.2687 0.0112 0.7926 -0.0089 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0155 -0.0084 ( 45.09%) 0.6715* C 2 s( 28.36%)p 2.52( 71.58%)d 0.00( 0.07%) 0.0000 0.5322 0.0175 -0.0013 0.2674 0.0136 -0.8025 0.0045 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0197 -0.0124 9. (1.98795) BD ( 1) C 1- H 7 ( 60.17%) 0.7757* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 0.4783 -0.0011 0.0008 0.4947 0.0011 -0.1621 -0.0050 0.7067 0.0046 -0.0063 0.0231 -0.0087 0.0077 0.0127 ( 39.83%) 0.6311* H 7 s(100.00%) 1.0000 0.0030 10. (1.99358) BD ( 1) C 1- H 8 ( 59.70%) 0.7726* C 1 s( 24.33%)p 3.11( 75.58%)d 0.00( 0.09%) 0.0000 0.4933 -0.0045 0.0004 -0.6613 -0.0013 -0.5643 -0.0058 0.0000 0.0000 0.0263 0.0000 0.0000 0.0014 -0.0143 ( 40.30%) 0.6349* H 8 s(100.00%) 1.0000 0.0034 11. (1.98795) BD ( 1) C 1- H 9 ( 60.17%) 0.7757* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 0.4783 -0.0011 0.0008 0.4947 0.0011 -0.1621 -0.0050 -0.7067 -0.0046 -0.0063 -0.0231 0.0087 0.0077 0.0127 ( 39.83%) 0.6311* H 9 s(100.00%) 1.0000 0.0030 12. (1.99274) BD ( 1) C 2- C 3 ( 50.15%) 0.7082* C 2 s( 40.40%)p 1.47( 59.55%)d 0.00( 0.06%) 0.0000 0.6355 0.0059 -0.0014 -0.7520 -0.0097 0.1707 0.0263 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0206 -0.0100 ( 49.85%) 0.7061* C 3 s( 39.29%)p 1.54( 60.63%)d 0.00( 0.07%) 0.0000 0.6268 -0.0025 -0.0058 0.7673 0.0362 -0.1273 -0.0022 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0206 -0.0165 13. (1.97643) BD ( 2) C 2- C 3 ( 33.89%) 0.5821* 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 0.9987 -0.0357 0.0000 -0.0354 -0.0018 0.0000 0.0000 ( 66.11%) 0.8131* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0455 0.0000 0.0167 -0.0057 0.0000 0.0000 14. (1.99435) BD ( 1) C 2- O 6 ( 35.41%) 0.5951* C 2 s( 31.02%)p 2.22( 68.83%)d 0.00( 0.14%) 0.0000 0.5562 -0.0284 0.0048 0.6003 0.0419 0.5689 0.0499 0.0000 0.0000 0.0332 0.0000 0.0000 0.0058 -0.0176 ( 64.59%) 0.8037* O 6 s( 39.10%)p 1.55( 60.67%)d 0.01( 0.24%) 0.0000 0.6251 -0.0153 -0.0007 -0.5897 -0.0096 -0.5086 -0.0091 0.0000 0.0000 0.0425 0.0000 0.0000 0.0054 -0.0228 15. (1.98748) BD ( 1) C 3- H 4 ( 58.69%) 0.7661* C 3 s( 30.01%)p 2.33( 69.91%)d 0.00( 0.08%) 0.0000 0.5478 0.0007 0.0029 -0.3185 -0.0173 0.7727 0.0184 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0180 -0.0167 ( 41.31%) 0.6427* H 4 s(100.00%) 1.0000 0.0022 16. (1.98831) BD ( 1) C 3- H 5 ( 58.07%) 0.7620* C 3 s( 30.62%)p 2.26( 69.30%)d 0.00( 0.09%) 0.0000 0.5533 -0.0014 0.0028 -0.5537 -0.0276 -0.6209 -0.0093 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0047 -0.0173 ( 41.93%) 0.6476* H 5 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 17. (0.07180) BD*( 1) C 1- C 2 ( 45.09%) 0.6715* C 1 s( 29.90%)p 2.34( 70.06%)d 0.00( 0.04%) 0.0000 -0.5468 -0.0025 0.0022 0.2687 -0.0112 -0.7926 0.0089 0.0000 0.0000 0.0099 0.0000 0.0000 0.0155 0.0084 ( 54.91%) -0.7410* C 2 s( 28.36%)p 2.52( 71.58%)d 0.00( 0.07%) 0.0000 -0.5322 -0.0175 0.0013 -0.2674 -0.0136 0.8025 -0.0045 0.0000 0.0000 0.0109 0.0000 0.0000 0.0197 0.0124 18. (0.01142) BD*( 1) C 1- H 7 ( 39.83%) 0.6311* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 -0.4783 0.0011 -0.0008 -0.4947 -0.0011 0.1621 0.0050 -0.7067 -0.0046 0.0063 -0.0231 0.0087 -0.0077 -0.0127 ( 60.17%) -0.7757* H 7 s(100.00%) -1.0000 -0.0030 19. (0.01164) BD*( 1) C 1- H 8 ( 40.30%) 0.6349* C 1 s( 24.33%)p 3.11( 75.58%)d 0.00( 0.09%) 0.0000 -0.4933 0.0045 -0.0004 0.6613 0.0013 0.5643 0.0058 0.0000 0.0000 -0.0263 0.0000 0.0000 -0.0014 0.0143 ( 59.70%) -0.7726* H 8 s(100.00%) -1.0000 -0.0034 20. (0.01142) BD*( 1) C 1- H 9 ( 39.83%) 0.6311* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 -0.4783 0.0011 -0.0008 -0.4947 -0.0011 0.1621 0.0050 0.7067 0.0046 0.0063 0.0231 -0.0087 -0.0077 -0.0127 ( 60.17%) -0.7757* H 9 s(100.00%) -1.0000 -0.0030 21. (0.03563) BD*( 1) C 2- C 3 ( 49.85%) 0.7061* C 2 s( 40.40%)p 1.47( 59.55%)d 0.00( 0.06%) 0.0000 0.6355 0.0059 -0.0014 -0.7520 -0.0097 0.1707 0.0263 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0206 -0.0100 ( 50.15%) -0.7082* C 3 s( 39.29%)p 1.54( 60.63%)d 0.00( 0.07%) 0.0000 0.6268 -0.0025 -0.0058 0.7673 0.0362 -0.1273 -0.0022 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0206 -0.0165 22. (0.36860) BD*( 2) C 2- C 3 ( 66.11%) 0.8131* 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 0.9987 -0.0357 0.0000 -0.0354 -0.0018 0.0000 0.0000 ( 33.89%) -0.5821* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0455 0.0000 0.0167 -0.0057 0.0000 0.0000 23. (0.01383) BD*( 1) C 2- O 6 ( 64.59%) 0.8037* C 2 s( 31.02%)p 2.22( 68.83%)d 0.00( 0.14%) 0.0000 0.5562 -0.0284 0.0048 0.6003 0.0419 0.5689 0.0499 0.0000 0.0000 0.0332 0.0000 0.0000 0.0058 -0.0176 ( 35.41%) -0.5951* O 6 s( 39.10%)p 1.55( 60.67%)d 0.01( 0.24%) 0.0000 0.6251 -0.0153 -0.0007 -0.5897 -0.0096 -0.5086 -0.0091 0.0000 0.0000 0.0425 0.0000 0.0000 0.0054 -0.0228 24. (0.00909) BD*( 1) C 3- H 4 ( 41.31%) 0.6427* C 3 s( 30.01%)p 2.33( 69.91%)d 0.00( 0.08%) 0.0000 -0.5478 -0.0007 -0.0029 0.3185 0.0173 -0.7727 -0.0184 0.0000 0.0000 0.0148 0.0000 0.0000 0.0180 0.0167 ( 58.69%) -0.7661* H 4 s(100.00%) -1.0000 -0.0022 25. (0.00858) BD*( 1) C 3- H 5 ( 41.93%) 0.6476* C 3 s( 30.62%)p 2.26( 69.30%)d 0.00( 0.09%) 0.0000 -0.5533 0.0014 -0.0028 0.5537 0.0276 0.6209 0.0093 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0047 0.0173 ( 58.07%) -0.7620* H 5 s(100.00%) -1.0000 -0.0017 26. (0.00320) RY ( 1) C 1 s( 7.50%)p12.21( 91.61%)d 0.12( 0.89%) 0.0000 -0.0061 0.2738 0.0057 0.0002 0.9568 -0.0106 -0.0210 0.0000 0.0000 0.0195 0.0000 0.0000 -0.0638 0.0664 27. (0.00113) RY ( 2) C 1 s( 20.29%)p 3.11( 63.13%)d 0.82( 16.59%) 0.0000 -0.0075 0.4485 0.0402 -0.0105 -0.1284 -0.0063 -0.7840 0.0000 0.0000 -0.3448 0.0000 0.0000 0.2106 0.0515 28. (0.00070) RY ( 3) C 1 s( 0.00%)p 1.00( 80.98%)d 0.23( 19.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 0.8996 0.0000 0.3704 -0.2304 0.0000 0.0000 29. (0.00033) RY ( 4) C 1 s( 0.00%)p 1.00( 13.47%)d 6.42( 86.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.3665 0.0000 -0.3539 0.8603 0.0000 0.0000 30. (0.00015) RY ( 5) C 1 s( 0.22%)p81.56( 18.00%)d99.99( 81.78%) 0.0000 -0.0062 0.0455 -0.0098 0.0261 -0.0418 0.0118 -0.4212 0.0000 0.0000 0.8380 0.0000 0.0000 -0.2626 -0.2158 31. (0.00004) RY ( 6) C 1 s( 73.73%)p 0.31( 22.79%)d 0.05( 3.49%) 32. (0.00001) RY ( 7) C 1 s( 5.26%)p 0.25( 1.30%)d17.75( 93.44%) 33. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 5.68%)d16.62( 94.32%) 34. (0.00000) RY ( 9) C 1 s( 79.21%)p 0.04( 3.01%)d 0.22( 17.78%) 35. (0.00000) RY (10) C 1 s( 13.81%)p 0.02( 0.34%)d 6.22( 85.86%) 36. (0.01556) RY ( 1) C 2 s( 8.36%)p10.90( 91.08%)d 0.07( 0.56%) 0.0000 0.0458 0.2843 0.0254 0.0377 -0.7489 0.0317 -0.5895 0.0000 0.0000 0.0654 0.0000 0.0000 0.0322 -0.0167 37. (0.00823) RY ( 2) C 2 s( 1.01%)p78.70( 79.26%)d19.60( 19.74%) 0.0000 0.0200 0.0975 0.0129 -0.0201 0.5661 0.0248 -0.6863 0.0000 0.0000 0.0620 0.0000 0.0000 -0.4390 -0.0283 38. (0.00420) RY ( 3) C 2 s( 0.00%)p 1.00( 11.63%)d 7.60( 88.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 -0.3405 0.0000 0.8518 0.3976 0.0000 0.0000 39. (0.00146) RY ( 4) C 2 s( 0.54%)p34.62( 18.70%)d99.99( 80.76%) 0.0000 0.0015 0.0720 -0.0146 0.0075 0.3092 -0.0149 -0.3018 0.0000 0.0000 0.0811 0.0000 0.0000 0.8945 0.0311 40. (0.00141) RY ( 5) C 2 s( 0.00%)p 1.00( 76.77%)d 0.30( 23.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8750 0.0000 0.4403 -0.1960 0.0000 0.0000 41. (0.00077) RY ( 6) C 2 s( 55.25%)p 0.06( 3.46%)d 0.75( 41.29%) 0.0000 -0.0006 0.7422 -0.0415 0.0207 0.1164 0.0336 0.1395 0.0000 0.0000 -0.6418 0.0000 0.0000 0.0039 0.0303 42. (0.00010) RY ( 7) C 2 s( 80.51%)p 0.04( 3.04%)d 0.20( 16.44%) 43. (0.00004) RY ( 8) C 2 s( 51.64%)p 0.08( 4.14%)d 0.86( 44.23%) 44. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 11.72%)d 7.53( 88.28%) 45. (0.00000) RY (10) C 2 s( 2.92%)p 0.13( 0.37%)d33.13( 96.71%) 46. (0.00183) RY ( 1) C 3 s( 6.51%)p13.43( 87.46%)d 0.93( 6.03%) 0.0000 -0.0018 0.2530 -0.0335 -0.0153 0.3099 -0.0115 0.8822 0.0000 0.0000 0.1575 0.0000 0.0000 0.1876 0.0162 47. (0.00167) RY ( 2) C 3 s( 0.00%)p 1.00( 96.08%)d 0.04( 3.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0416 0.9793 0.0000 0.1934 0.0420 0.0000 0.0000 48. (0.00041) RY ( 3) C 3 s( 50.06%)p 0.33( 16.47%)d 0.67( 33.47%) 0.0000 0.0010 0.7057 0.0505 0.0140 -0.4019 -0.0177 0.0516 0.0000 0.0000 -0.5773 0.0000 0.0000 -0.0369 0.0065 49. (0.00013) RY ( 4) C 3 s( 7.03%)p10.36( 72.82%)d 2.87( 20.15%) 0.0000 -0.0041 -0.1328 0.2294 0.0469 -0.8156 0.0060 0.2463 0.0000 0.0000 0.4454 0.0000 0.0000 0.0424 -0.0371 50. (0.00002) RY ( 5) C 3 s( 20.30%)p 0.71( 14.36%)d 3.22( 65.33%) 51. (0.00001) RY ( 6) C 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 52. (0.00000) RY ( 7) C 3 s( 84.41%)p 0.08( 6.93%)d 0.10( 8.65%) 53. (0.00000) RY ( 8) C 3 s( 14.53%)p 0.13( 1.87%)d 5.75( 83.59%) 54. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 3.76%)d25.58( 96.24%) 55. (0.00000) RY (10) C 3 s( 17.23%)p 0.01( 0.24%)d 4.79( 82.53%) 56. (0.00200) RY ( 1) H 4 s(100.00%) -0.0022 1.0000 57. (0.00118) RY ( 1) H 5 s(100.00%) -0.0017 1.0000 58. (0.00159) RY ( 1) O 6 s( 0.65%)p99.99( 96.72%)d 4.03( 2.63%) 0.0000 -0.0006 0.0743 0.0317 -0.0017 -0.6128 0.0001 0.7692 0.0000 0.0000 0.0219 0.0000 0.0000 0.1607 0.0031 59. (0.00140) RY ( 2) O 6 s( 0.00%)p 1.00( 96.22%)d 0.04( 3.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.9809 0.0000 -0.1872 -0.0529 0.0000 0.0000 60. (0.00007) RY ( 3) O 6 s( 77.08%)p 0.01( 0.56%)d 0.29( 22.36%) 61. (0.00005) RY ( 4) O 6 s( 8.36%)p 9.02( 75.37%)d 1.95( 16.28%) 62. (0.00001) RY ( 5) O 6 s( 28.44%)p 0.65( 18.47%)d 1.87( 53.09%) 63. (0.00001) RY ( 6) O 6 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 64. (0.00000) RY ( 7) O 6 s( 47.65%)p 0.05( 2.51%)d 1.05( 49.84%) 65. (0.00000) RY ( 8) O 6 s( 36.75%)p 0.18( 6.46%)d 1.55( 56.79%) 66. (0.00000) RY ( 9) O 6 s( 0.00%)p 1.00( 3.37%)d28.71( 96.63%) 67. (0.00000) RY (10) O 6 s( 1.08%)p 0.27( 0.29%)d91.66( 98.64%) 68. (0.00298) RY ( 1) H 7 s(100.00%) -0.0030 1.0000 69. (0.00234) RY ( 1) H 8 s(100.00%) -0.0034 1.0000 70. (0.00298) RY ( 1) H 9 s(100.00%) -0.0030 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 6 -- -- 90.0 38.7 -- -- -- -- 6. LP ( 2) O 6 -- -- 90.0 130.5 -- -- -- -- 7. LP ( 3) O 6 -- -- 0.5 225.7 -- -- -- -- 8. BD ( 1) C 1- C 2 90.0 106.5 90.0 107.8 1.3 90.0 287.9 1.4 12. BD ( 1) C 2- C 3 90.0 170.6 90.0 167.3 3.2 -- -- -- 13. BD ( 2) C 2- C 3 90.0 170.6 1.5 186.3 88.6 0.6 337.5 89.4 14. BD ( 1) C 2- O 6 90.0 41.6 90.0 43.5 1.9 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 3:- C 2-: O 6 60.4/39.6 3.9865 13 7 18 19 7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 6 17. BD*( 1) C 1- C 2 0.98 0.87 0.026 5. LP ( 1) O 6 21. BD*( 1) C 2- C 3 2.68 1.12 0.049 5. LP ( 1) O 6 36. RY ( 1) C 2 10.67 1.31 0.106 6. LP ( 2) O 6 17. BD*( 1) C 1- C 2 22.07 0.56 0.099 6. LP ( 2) O 6 19. BD*( 1) C 1- H 8 1.30 0.59 0.025 6. LP ( 2) O 6 21. BD*( 1) C 2- C 3 13.32 0.81 0.093 6. LP ( 2) O 6 37. RY ( 2) C 2 1.86 1.34 0.044 6. LP ( 2) O 6 39. RY ( 4) C 2 1.60 2.41 0.055 7. LP ( 3) O 6 22. BD*( 2) C 2- C 3 99.03 0.24 0.137 7. LP ( 3) O 6 38. RY ( 3) C 2 2.94 2.12 0.071 7. LP ( 3) O 6 40. RY ( 5) C 2 1.09 1.14 0.031 7. LP ( 3) O 6 44. RY ( 9) C 2 0.68 1.96 0.033 7. LP ( 3) O 6 59. RY ( 2) O 6 0.89 1.25 0.030 8. BD ( 1) C 1- C 2 18. BD*( 1) C 1- H 7 0.53 0.91 0.020 8. BD ( 1) C 1- C 2 20. BD*( 1) C 1- H 9 0.53 0.91 0.020 8. BD ( 1) C 1- C 2 24. BD*( 1) C 3- H 4 2.67 0.98 0.046 8. BD ( 1) C 1- C 2 46. RY ( 1) C 3 1.23 1.59 0.039 8. BD ( 1) C 1- C 2 58. RY ( 1) O 6 0.85 1.65 0.033 8. BD ( 1) C 1- C 2 68. RY ( 1) H 7 0.54 1.13 0.022 8. BD ( 1) C 1- C 2 70. RY ( 1) H 9 0.54 1.13 0.022 9. BD ( 1) C 1- H 7 21. BD*( 1) C 2- C 3 0.94 1.11 0.029 9. BD ( 1) C 1- H 7 22. BD*( 2) C 2- C 3 3.38 0.55 0.038 9. BD ( 1) C 1- H 7 40. RY ( 5) C 2 0.55 1.45 0.025 10. BD ( 1) C 1- H 8 23. BD*( 1) C 2- O 6 2.40 1.08 0.045 11. BD ( 1) C 1- H 9 21. BD*( 1) C 2- C 3 0.94 1.11 0.029 11. BD ( 1) C 1- H 9 22. BD*( 2) C 2- C 3 3.38 0.55 0.038 11. BD ( 1) C 1- H 9 40. RY ( 5) C 2 0.55 1.45 0.025 12. BD ( 1) C 2- C 3 23. BD*( 1) C 2- O 6 0.89 1.15 0.029 12. BD ( 1) C 2- C 3 24. BD*( 1) C 3- H 4 0.94 1.04 0.028 12. BD ( 1) C 2- C 3 25. BD*( 1) C 3- H 5 0.81 1.03 0.026 12. BD ( 1) C 2- C 3 26. RY ( 1) C 1 1.12 1.24 0.033 13. BD ( 2) C 2- C 3 18. BD*( 1) C 1- H 7 2.17 0.63 0.033 13. BD ( 2) C 2- C 3 20. BD*( 1) C 1- H 9 2.17 0.63 0.033 13. BD ( 2) C 2- C 3 22. BD*( 2) C 2- C 3 3.42 0.28 0.028 13. BD ( 2) C 2- C 3 59. RY ( 2) O 6 1.07 1.29 0.033 14. BD ( 1) C 2- O 6 19. BD*( 1) C 1- H 8 0.64 1.19 0.025 14. BD ( 1) C 2- O 6 21. BD*( 1) C 2- C 3 1.53 1.40 0.041 14. BD ( 1) C 2- O 6 25. BD*( 1) C 3- H 5 0.92 1.25 0.030 15. BD ( 1) C 3- H 4 17. BD*( 1) C 1- C 2 4.32 0.83 0.053 15. BD ( 1) C 3- H 4 21. BD*( 1) C 2- C 3 0.63 1.07 0.023 15. BD ( 1) C 3- H 4 36. RY ( 1) C 2 1.27 1.27 0.036 16. BD ( 1) C 3- H 5 23. BD*( 1) C 2- O 6 4.76 1.04 0.063 16. BD ( 1) C 3- H 5 37. RY ( 2) C 2 1.39 1.61 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H5O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -9.98156 2. CR ( 1) C 2 2.00000 -9.99621 3. CR ( 1) C 3 2.00000 -9.91261 4. CR ( 1) O 6 2.00000 -18.83008 5. LP ( 1) O 6 1.97822 -0.28008 36(v),21(v),17(v) 6. LP ( 2) O 6 1.88514 0.03107 17(v),21(v),37(v),39(v) 19(r) 7. LP ( 3) O 6 1.64145 0.03672 22(v),38(v),40(v),59(g) 44(v) 8. BD ( 1) C 1- C 2 1.98840 -0.29064 24(v),46(v),58(v),68(v) 70(v),18(g),20(g) 9. BD ( 1) C 1- H 7 1.98795 -0.27274 22(v),21(v),40(v) 10. BD ( 1) C 1- H 8 1.99358 -0.27905 23(v) 11. BD ( 1) C 1- H 9 1.98795 -0.27274 22(v),21(v),40(v) 12. BD ( 1) C 2- C 3 1.99274 -0.34905 26(v),24(g),23(g),25(g) 13. BD ( 2) C 2- C 3 1.97643 -0.00732 22(g),18(v),20(v),59(v) 14. BD ( 1) C 2- O 6 1.99435 -0.56076 21(g),25(v),19(v) 15. BD ( 1) C 3- H 4 1.98748 -0.23655 17(v),36(v),21(g) 16. BD ( 1) C 3- H 5 1.98831 -0.24553 23(v),37(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.07180 0.59142 18. BD*( 1) C 1- H 7 0.01142 0.62042 19. BD*( 1) C 1- H 8 0.01164 0.62488 20. BD*( 1) C 1- H 9 0.01142 0.62042 21. BD*( 1) C 2- C 3 0.03563 0.83753 22. BD*( 2) C 2- C 3 0.36860 0.27549 23. BD*( 1) C 2- O 6 0.01383 0.79720 24. BD*( 1) C 3- H 4 0.00909 0.69271 25. BD*( 1) C 3- H 5 0.00858 0.68507 26. RY ( 1) C 1 0.00320 0.89577 27. RY ( 2) C 1 0.00113 1.18244 28. RY ( 3) C 1 0.00070 1.03822 29. RY ( 4) C 1 0.00033 1.96420 30. RY ( 5) C 1 0.00015 2.04445 31. RY ( 6) C 1 0.00004 1.77881 32. RY ( 7) C 1 0.00001 2.37576 33. RY ( 8) C 1 0.00000 2.14069 34. RY ( 9) C 1 0.00000 3.50851 35. RY (10) C 1 0.00000 2.57776 36. RY ( 1) C 2 0.01556 1.03293 37. RY ( 2) C 2 0.00823 1.36718 38. RY ( 3) C 2 0.00420 2.15802 39. RY ( 4) C 2 0.00146 2.43834 40. RY ( 5) C 2 0.00141 1.17537 41. RY ( 6) C 2 0.00077 2.06552 42. RY ( 7) C 2 0.00010 4.17881 43. RY ( 8) C 2 0.00004 2.12321 44. RY ( 9) C 2 0.00000 1.99891 45. RY (10) C 2 0.00000 2.36438 46. RY ( 1) C 3 0.00183 1.30006 47. RY ( 2) C 3 0.00167 0.86636 48. RY ( 3) C 3 0.00041 1.56913 49. RY ( 4) C 3 0.00013 1.35576 50. RY ( 5) C 3 0.00002 1.90589 51. RY ( 6) C 3 0.00001 2.01293 52. RY ( 7) C 3 0.00000 3.77106 53. RY ( 8) C 3 0.00000 2.43936 54. RY ( 9) C 3 0.00000 2.06604 55. RY (10) C 3 0.00000 2.61104 56. RY ( 1) H 4 0.00200 0.84442 57. RY ( 1) H 5 0.00118 0.84829 58. RY ( 1) O 6 0.00159 1.36240 59. RY ( 2) O 6 0.00140 1.28537 60. RY ( 3) O 6 0.00007 3.29196 61. RY ( 4) O 6 0.00005 1.52288 62. RY ( 5) O 6 0.00001 1.97781 63. RY ( 6) O 6 0.00001 2.20870 64. RY ( 7) O 6 0.00000 2.82240 65. RY ( 8) O 6 0.00000 3.07779 66. RY ( 9) O 6 0.00000 2.19157 67. RY (10) O 6 0.00000 2.14552 68. RY ( 1) H 7 0.00298 0.83748 69. RY ( 1) H 8 0.00234 0.84250 70. RY ( 1) H 9 0.00298 0.83748 ------------------------------- Total Lewis 31.40197 ( 98.1312%) Valence non-Lewis 0.54201 ( 1.6938%) Rydberg non-Lewis 0.05602 ( 0.1751%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 6 3 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 2 6 S 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 3 initial TOPO matrices: NLS = 1; NBI = 2; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.07737513 4 10 0 20 0 1.547 1.151 2 9/31 0.07723944 6 71 -2 0 0 0.020 0.015 QPNRT(9/31): D(0)=0.09250679; D(w)=0.07723944; dbmax=0.020; dbrms=0.015 Timing(sec): search=0.24; Gram matrix=0.02; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. C 1 0 2 0 0 1 0 0 0 3. C 0 2 0 1 1 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. O 0 1 0 0 0 3 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 42.88 2 38.50 ( C 2- C 3), C 2- O 6, C 3, ( O 6) 3 6.07 ( C 1- C 2), C 2- O 6, C 1, ( O 6) 4 4.78 ( C 2- C 3), C 2- O 6, C 3, ( O 6) 5 2.00 ( C 1- H 8), O 6- H 8, C 1, ( O 6) 6 1.87 C 2- C 3, ( C 2- O 6), ( C 3- H 5), O 6 7 1.81 ( C 1- C 2), C 2- O 6, ( C 3- H 4), C 3, H 4, ( O 6) 8 1.68 ( C 1- C 2), ( C 2- C 3), C 2- O 6, C 2- O 6, C 1, C 3, ( O 6), ( O 6) 9 0.40 ( C 2- C 3), ( C 2- C 3), C 2- O 6, C 2- O 6, C 3, C 3, ( O 6), ( O 6) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0975 0.9044 0.0000 0.0000 0.0000 0.0000 1.0000 0.9800 1.0000 c --- 0.8140 0.0000 0.0000 0.0000 0.0000 0.7965 0.7900 0.7965 i --- 0.0904 0.0000 0.0000 0.0000 0.0000 0.2035 0.1900 0.2035 2. C t 0.9044 0.0000 1.5610 0.0000 0.0000 1.5346 0.0000 0.0000 0.0000 c 0.8140 --- 1.3486 0.0000 0.0000 0.9173 0.0000 0.0000 0.0000 i 0.0904 --- 0.2125 0.0000 0.0000 0.6173 0.0000 0.0000 0.0000 3. C t 0.0000 1.5610 0.4758 0.9819 0.9813 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3486 --- 0.8112 0.8229 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2125 --- 0.1708 0.1584 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9819 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8112 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1708 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8229 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1584 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. O t 0.0000 1.5346 0.0000 0.0000 0.0000 2.4454 0.0000 0.0200 0.0000 c 0.0000 0.9173 0.0000 0.0000 0.0000 --- 0.0000 0.0004 0.0000 i 0.0000 0.6173 0.0000 0.0000 0.0000 --- 0.0000 0.0196 0.0000 7. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7965 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2035 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9800 0.0000 0.0000 0.0000 0.0000 0.0200 0.0000 0.0000 0.0000 c 0.7900 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 --- 0.0000 i 0.1900 0.0000 0.0000 0.0000 0.0000 0.0196 0.0000 --- 0.0000 9. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8844 3.1969 0.6875 7.9638 2. C 4.0000 3.0798 0.9202 8.0000 3. C 3.5242 2.9826 0.5416 8.0000 4. H 0.9819 0.8112 0.1708 2.0000 5. H 0.9813 0.8229 0.1584 1.9626 6. O 1.5546 0.9177 0.6369 8.0000 7. H 1.0000 0.7965 0.2035 2.0000 8. H 1.0000 0.7904 0.2096 2.0000 9. H 1.0000 0.7965 0.2035 2.0000 $NRTSTR STR ! Wgt=42.88%; rhoNL=0.59803; D(0)=0.09251 LONE 6 3 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt=38.50%; rhoNL=0.78742; D(0)=0.10613 LONE 3 1 6 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 D 2 6 S 3 4 S 3 5 END END STR ! Wgt=6.07%; rhoNL=1.42716; D(0)=0.14284 LONE 1 1 6 2 END BOND S 1 7 S 1 8 S 1 9 D 2 3 D 2 6 S 3 4 S 3 5 END END STR ! Wgt=4.78%; rhoNL=1.61505; D(0)=0.15194 LONE 3 1 6 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 D 2 6 S 3 4 S 3 5 END END STR ! Wgt=2.00%; rhoNL=1.38536; D(0)=0.14073 LONE 1 1 6 2 END BOND S 1 2 S 1 7 S 1 9 D 2 3 S 2 6 S 3 4 S 3 5 S 6 8 END END STR ! Wgt=1.87%; rhoNL=2.10898; D(0)=0.17362 LONE 6 4 END BOND S 1 2 S 1 7 S 1 8 S 1 9 T 2 3 S 3 4 END END STR ! Wgt=1.81%; rhoNL=2.54165; D(0)=0.19059 LONE 3 1 4 1 6 2 END BOND S 1 7 S 1 8 S 1 9 D 2 3 D 2 6 S 3 5 END END STR ! Wgt=1.68%; rhoNL=1.61656; D(0)=0.15201 LONE 1 1 3 1 6 1 END BOND S 1 7 S 1 8 S 1 9 S 2 3 T 2 6 S 3 4 S 3 5 END END $END NBO analysis completed in 0.58 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51527288 words (393.12 MB) Maximum scratch memory used by G16NBO was 16024 words (0.12 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513768/Gau-27521.EUF" Read unf file /scratch/webmo-13362/513768/Gau-27521.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title Acetone anion C3H5O(-1) NAtoms= 9 NBasis= 70 NBsUse= 70 ICharg= -1 Multip= 1 NE= 32 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 NRI=1 N= 9 Recovered energy= -192.528863882 dipole= -0.081289271760 -1.144574536139 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C3H5O1(1-)\ZDANOVSKAIA\23-Aug -2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connect ivity\\Acetone anion C3H5O(-1)\\-1,1\C\C,1,1.554813735\C,2,1.384160113 ,1,115.9775669\H,3,1.090215546,2,120.4988447,1,180.,0\H,3,1.089117517, 2,122.0450196,1,0.,0\O,2,1.272478727,1,115.0237056,3,180.,0\H,1,1.1011 97789,2,109.5371608,3,-122.0603763,0\H,1,1.100098651,2,114.5887926,3,0 .,0\H,1,1.101197789,2,109.5371608,3,122.0603763,0\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-192.5288639\RMSD=9.345e-09\Dipole=0.4035789,0.,-1 .0741429\Quadrupole=-2.5912062,2.6350446,-0.0438384,0.,0.5988756,0.\PG =CS [SG(C3H3O1),X(H2)]\\@ The archive entry for this job was punched. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 24.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 08:10:47 2020.