Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556435/Gau-3838.inp" -scrdir="/scratch/webmo-13362/556435/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3839. 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 27-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=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; ---------------------------- C3H7O(+1) protonated acetone ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 2 B4 3 A3 4 D2 0 H 5 B5 2 A4 3 D3 0 H 5 B6 2 A5 3 D4 0 H 5 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.47823 B2 1.28144 B3 0.98269 B4 1.47381 B5 1.09155 B6 1.10331 B7 1.09514 B8 1.0938 B9 1.10248 B10 1.09586 A1 121.62412 A2 114.35488 A3 115.52668 A4 111.79879 A5 107.31616 A6 110.85515 A7 113.41307 A8 107.58773 A9 110.40624 D1 1.99895 D2 -178.18997 D3 -17.12434 D4 101.84247 D5 -142.4895 D6 -15.53645 D7 104.76198 D8 -139.92505 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 1.478232 3 8 0 1.091150 0.000000 2.150145 4 1 0 1.905347 0.031227 1.600800 5 6 0 -1.238144 -0.004385 2.277663 6 1 0 -1.052777 -0.305386 3.310385 7 1 0 -1.633063 1.025827 2.277090 8 1 0 -2.004944 -0.627537 1.805404 9 1 0 0.967063 0.268853 -0.434629 10 1 0 -0.267785 -1.016257 -0.333132 11 1 0 -0.785930 0.661228 -0.382098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478232 0.000000 3 O 2.411169 1.281435 0.000000 4 H 2.488751 1.909540 0.982686 0.000000 5 C 2.592445 1.473808 2.332786 3.215734 0.000000 6 H 3.487155 2.135038 2.456795 3.433146 1.091548 7 H 2.984017 2.087436 2.913722 3.737237 1.103313 8 H 2.770034 2.126181 3.177806 3.970669 1.095139 9 H 1.093798 2.160215 2.601680 2.253844 3.506298 10 H 1.102481 2.094165 3.007682 3.091896 2.963399 11 H 1.095859 2.125026 3.220700 3.401728 2.778825 6 7 8 9 10 6 H 0.000000 7 H 1.782290 0.000000 8 H 1.809799 1.759090 0.000000 9 H 4.293558 3.832373 3.828066 0.000000 10 H 3.794308 3.584320 2.782474 1.785122 0.000000 11 H 3.826223 2.814578 2.816394 1.797137 1.756368 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237203 -0.741913 0.005814 2 6 0 0.004753 0.059757 -0.000552 3 8 0 -0.022488 1.340897 -0.004415 4 1 0 -0.925489 1.727136 0.028455 5 6 0 1.347868 -0.546961 -0.007280 6 1 0 2.114050 0.167913 -0.312890 7 1 0 1.564792 -0.875895 1.023276 8 1 0 1.364994 -1.449237 -0.627711 9 1 0 -2.125981 -0.164295 0.275677 10 1 0 -1.375049 -1.150693 -1.008761 11 1 0 -1.129924 -1.607407 0.669379 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7686692 8.3103748 4.7527366 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** 10 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 **** 11 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 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2493596083 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 74 RedAO= T EigKep= 4.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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. Keep R1 ints in memory in canonical form, NReq=14624760. 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) = -193.479333028 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0097 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.47934 -10.56765 -10.41861 -10.40518 -1.37008 Alpha occ. eigenvalues -- -1.03241 -0.95065 -0.87495 -0.74779 -0.71119 Alpha occ. eigenvalues -- -0.70780 -0.63088 -0.62068 -0.61098 -0.60824 Alpha occ. eigenvalues -- -0.59685 Alpha virt. eigenvalues -- -0.29833 -0.15810 -0.08458 -0.07192 -0.04295 Alpha virt. eigenvalues -- -0.03765 -0.02797 -0.00454 -0.00237 0.06317 Alpha virt. eigenvalues -- 0.12571 0.28277 0.30639 0.33361 0.34501 Alpha virt. eigenvalues -- 0.36299 0.40816 0.46058 0.48468 0.52403 Alpha virt. eigenvalues -- 0.54280 0.59595 0.63917 0.66163 0.69109 Alpha virt. eigenvalues -- 0.70210 0.72007 0.72311 0.75017 0.77347 Alpha virt. eigenvalues -- 0.90910 1.11886 1.13240 1.13833 1.18309 Alpha virt. eigenvalues -- 1.27664 1.46035 1.53150 1.54438 1.60553 Alpha virt. eigenvalues -- 1.69283 1.72329 1.84542 1.88609 1.92226 Alpha virt. eigenvalues -- 2.00072 2.06726 2.12096 2.17302 2.24085 Alpha virt. eigenvalues -- 2.25660 2.47598 2.63417 2.65775 3.63449 Alpha virt. eigenvalues -- 3.84220 4.03892 4.21160 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.47934 -10.56765 -10.41861 -10.40518 -1.37008 1 1 C 1S 0.00002 0.00091 0.99286 0.00027 -0.01291 2 2S 0.00016 -0.00021 0.05049 -0.00026 0.02369 3 2PX -0.00003 -0.00024 0.00042 -0.00010 0.01415 4 2PY -0.00005 -0.00021 0.00021 0.00006 0.01620 5 2PZ -0.00000 -0.00003 -0.00010 0.00003 -0.00012 6 3S -0.00140 0.00396 -0.01827 0.00133 -0.00218 7 3PX -0.00069 0.00227 -0.00159 0.00048 -0.00768 8 3PY 0.00020 0.00053 -0.00084 0.00037 0.00990 9 3PZ -0.00002 0.00017 0.00029 -0.00020 -0.00150 10 4XX -0.00004 -0.00025 -0.00922 -0.00005 0.00233 11 4YY -0.00001 -0.00034 -0.00927 0.00001 0.00306 12 4ZZ 0.00001 -0.00008 -0.00927 -0.00013 -0.00099 13 4XY -0.00003 -0.00020 -0.00002 0.00006 0.00411 14 4XZ -0.00001 0.00001 -0.00001 0.00001 -0.00022 15 4YZ 0.00002 -0.00003 -0.00001 -0.00001 0.00029 16 2 C 1S -0.00000 0.99297 -0.00117 -0.00112 -0.09221 17 2S 0.00041 0.04835 -0.00023 -0.00024 0.18155 18 2PX 0.00009 -0.00010 0.00029 -0.00029 -0.01030 19 2PY 0.00032 0.00145 0.00007 0.00002 0.14807 20 2PZ -0.00000 -0.00000 -0.00002 0.00002 -0.00017 21 3S -0.00193 -0.01108 0.00407 0.00409 0.04280 22 3PX -0.00087 -0.00002 -0.00352 0.00324 -0.00662 23 3PY -0.00298 0.00420 -0.00157 -0.00117 -0.03604 24 3PZ 0.00007 0.00000 0.00001 -0.00001 0.00056 25 4XX -0.00002 -0.00906 -0.00046 -0.00051 -0.01517 26 4YY -0.00029 -0.00804 -0.00031 -0.00028 0.02205 27 4ZZ -0.00005 -0.00943 -0.00013 -0.00013 -0.01616 28 4XY 0.00006 0.00001 -0.00021 0.00015 -0.00358 29 4XZ 0.00001 0.00001 -0.00000 0.00000 0.00004 30 4YZ -0.00000 -0.00000 0.00001 -0.00001 -0.00002 31 3 O 1S 0.99268 -0.00004 -0.00004 -0.00004 -0.20176 32 2S 0.02571 0.00055 -0.00020 -0.00024 0.44944 33 2PX -0.00090 0.00002 -0.00001 -0.00002 -0.07537 34 2PY -0.00065 0.00013 0.00004 0.00005 -0.10577 35 2PZ 0.00004 -0.00000 0.00001 -0.00001 0.00331 36 3S 0.01388 -0.00306 0.00067 0.00070 0.42644 37 3PX 0.00040 -0.00016 0.00043 -0.00015 -0.03902 38 3PY -0.00117 0.00232 -0.00031 -0.00044 -0.04694 39 3PZ -0.00002 -0.00001 -0.00003 0.00004 0.00157 40 4XX -0.00831 0.00035 -0.00008 -0.00007 0.00939 41 4YY -0.00808 -0.00074 0.00001 0.00001 0.00909 42 4ZZ -0.00825 0.00058 -0.00020 -0.00023 -0.00953 43 4XY -0.00002 0.00007 -0.00006 0.00000 -0.00498 44 4XZ 0.00000 0.00001 0.00001 0.00001 -0.00081 45 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00011 46 4 H 1S 0.00046 0.00011 -0.00001 -0.00002 0.10349 47 2S -0.00100 -0.00024 0.00009 0.00020 -0.01153 48 5 C 1S 0.00001 0.00085 -0.00037 0.99286 -0.01243 49 2S 0.00011 -0.00025 -0.00030 0.05049 0.02204 50 2PX -0.00005 0.00025 0.00007 -0.00053 -0.01671 51 2PY 0.00002 -0.00017 0.00008 0.00010 0.01387 52 2PZ 0.00003 0.00004 -0.00003 0.00013 0.00032 53 3S 0.00017 0.00378 0.00164 -0.01805 0.01004 54 3PX 0.00040 -0.00221 -0.00065 0.00168 0.00380 55 3PY 0.00050 0.00009 0.00038 -0.00053 0.01314 56 3PZ -0.00019 -0.00021 0.00022 -0.00036 0.00001 57 4XX -0.00005 -0.00025 -0.00003 -0.00923 0.00321 58 4YY -0.00004 -0.00029 0.00001 -0.00925 0.00200 59 4ZZ 0.00002 -0.00009 -0.00012 -0.00927 -0.00093 60 4XY 0.00001 0.00020 -0.00007 0.00001 -0.00425 61 4XZ -0.00000 0.00001 0.00001 -0.00001 -0.00017 62 4YZ -0.00001 0.00003 0.00001 0.00001 -0.00031 63 6 H 1S 0.00005 -0.00007 -0.00004 -0.00001 0.00421 64 2S -0.00047 0.00031 0.00014 0.00251 -0.00360 65 7 H 1S 0.00000 -0.00016 -0.00005 0.00003 0.00327 66 2S 0.00014 0.00040 -0.00029 0.00283 0.00017 67 8 H 1S 0.00001 -0.00015 -0.00010 -0.00000 0.00313 68 2S 0.00001 -0.00016 0.00010 0.00262 0.00200 69 9 H 1S -0.00003 -0.00008 -0.00002 -0.00003 0.00444 70 2S 0.00000 0.00038 0.00253 0.00012 0.00075 71 10 H 1S 0.00004 -0.00017 0.00004 -0.00005 0.00371 72 2S 0.00010 0.00039 0.00279 -0.00029 -0.00015 73 11 H 1S 0.00007 -0.00016 0.00002 -0.00010 0.00368 74 2S 0.00017 -0.00009 0.00262 0.00008 0.00288 6 7 8 9 10 O O O O O Eigenvalues -- -1.03241 -0.95065 -0.87495 -0.74779 -0.71119 1 1 C 1S -0.10902 -0.14889 -0.01642 -0.07017 0.00792 2 2S 0.20790 0.28452 0.02918 0.13636 -0.01624 3 2PX 0.06714 0.01002 -0.00429 -0.22992 0.15029 4 2PY 0.02436 0.02087 -0.03501 -0.17071 -0.11919 5 2PZ -0.00391 -0.00594 0.00119 -0.00835 -0.07876 6 3S 0.16670 0.29195 0.05050 0.21778 -0.00995 7 3PX 0.00469 0.01036 0.01666 -0.06218 0.06016 8 3PY 0.00051 0.01210 -0.00737 -0.05763 -0.06163 9 3PZ -0.00277 -0.00509 -0.00203 -0.00230 -0.03361 10 4XX 0.00427 -0.00275 0.00012 -0.01025 0.00156 11 4YY -0.00078 0.00102 -0.00260 0.00203 -0.00654 12 4ZZ -0.00148 0.00012 0.00085 0.01144 0.00548 13 4XY 0.00318 -0.00221 -0.00417 -0.01635 0.00567 14 4XZ -0.00027 -0.00063 0.00041 0.00003 0.00031 15 4YZ -0.00033 0.00028 -0.00045 -0.00034 -0.00362 16 2 C 1S -0.13528 0.01134 0.06242 0.08953 -0.03872 17 2S 0.28599 -0.02637 -0.14533 -0.20725 0.08551 18 2PX 0.02039 -0.23929 0.03249 0.16303 0.16401 19 2PY -0.10762 -0.07569 -0.23466 0.13115 -0.23478 20 2PZ -0.00032 -0.00055 0.00427 -0.01189 -0.11593 21 3S 0.18813 -0.02859 -0.11897 -0.20227 0.13471 22 3PX -0.00455 -0.03991 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-0.01096 70 2S 0.21060 0.05358 0.11272 0.01949 0.01313 71 10 H 1S -0.12843 -0.13011 0.26407 -0.13868 -0.37660 72 2S 0.00994 -0.12074 -0.05341 -0.04885 -0.04676 73 11 H 1S -0.12472 -0.00545 0.07410 -0.33081 0.39145 74 2S -0.26095 0.17050 0.01375 -0.22048 -0.12120 61 62 63 64 65 V V V V V Eigenvalues -- 1.92226 2.00072 2.06726 2.12096 2.17302 1 1 C 1S -0.01936 -0.00654 -0.03377 -0.04309 0.00253 2 2S -0.14999 -0.11923 -0.21183 -0.29888 -0.00286 3 2PX 0.00861 -0.02094 0.07151 0.12549 -0.02555 4 2PY 0.08302 0.01491 0.04900 0.08773 0.02075 5 2PZ 0.00291 0.08158 -0.00801 0.00645 -0.03006 6 3S 1.37293 0.36880 1.85219 1.57392 0.02172 7 3PX 0.14339 0.13629 0.72382 0.78718 -0.06076 8 3PY 0.79330 0.03410 0.43143 0.50643 0.06345 9 3PZ 0.08932 0.38387 -0.08681 -0.05908 -0.06004 10 4XX 0.23121 0.20561 -0.33553 0.40985 0.03035 11 4YY 0.15793 0.31298 0.16571 -0.00735 -0.21595 12 4ZZ -0.41721 -0.49714 0.12874 -0.41492 0.18826 13 4XY -0.06730 -0.16029 0.45215 0.65843 -0.05679 14 4XZ -0.09611 -0.12075 0.10014 0.04620 0.21387 15 4YZ 0.30272 -0.55490 -0.16481 0.13778 0.60111 16 2 C 1S 0.00267 0.00375 -0.01123 0.02818 0.01367 17 2S 0.10896 0.03107 0.05597 -0.00753 0.04459 18 2PX 0.15728 0.06339 0.24663 0.36302 -0.11287 19 2PY -0.05543 0.02161 -0.12420 0.27847 0.01057 20 2PZ 0.03686 0.07177 -0.04540 -0.01493 -0.01103 21 3S -0.07613 -0.11381 0.14226 -0.60311 -0.45516 22 3PX 1.87046 0.20912 2.58394 0.71684 -0.02300 23 3PY -0.10728 -0.03149 -0.21647 0.80710 -0.13571 24 3PZ 0.05836 -0.27390 -0.03229 0.01481 -0.00622 25 4XX 0.00271 0.00739 0.10823 -0.23821 0.03634 26 4YY -0.10069 -0.02089 -0.08744 0.14270 -0.07008 27 4ZZ 0.16527 0.03162 0.03695 0.03757 0.06960 28 4XY 0.18082 0.00617 -0.01735 -0.18090 0.07067 29 4XZ 0.14977 -0.04384 -0.00181 0.16422 0.62228 30 4YZ 0.15486 -0.03376 -0.21083 -0.04698 -0.07877 31 3 O 1S -0.01331 -0.00148 -0.02092 0.03024 -0.00680 32 2S -0.15094 -0.04359 -0.31310 0.40942 -0.14378 33 2PX 0.04418 -0.02302 0.13805 -0.01491 0.01902 34 2PY -0.05035 -0.00222 0.00364 0.03094 -0.02118 35 2PZ 0.02311 -0.01247 -0.01980 -0.00149 -0.00581 36 3S 0.54010 0.12914 0.90852 -1.33161 0.48334 37 3PX -0.52156 -0.03336 -1.00864 0.32602 -0.20967 38 3PY -0.02600 -0.01044 -0.09315 0.17584 -0.02635 39 3PZ -0.09546 0.06911 0.12538 -0.00102 0.04108 40 4XX 0.24527 0.08154 0.40195 -0.46847 0.19824 41 4YY -0.06263 -0.04246 -0.06175 0.06077 -0.05661 42 4ZZ -0.24450 -0.04490 -0.44055 0.52934 -0.14525 43 4XY 0.35577 -0.03610 0.16926 0.52977 -0.15543 44 4XZ -0.06575 0.00630 -0.02857 -0.00822 -0.20290 45 4YZ 0.23132 -0.03105 -0.23374 -0.06898 -0.09363 46 4 H 1S -0.21257 -0.08126 -0.60389 0.83252 -0.32201 47 2S -0.05009 0.01579 0.02141 -0.11608 0.00474 48 5 C 1S 0.01950 0.00523 0.04479 0.00753 -0.00855 49 2S 0.28574 0.12449 0.40351 -0.04865 -0.03196 50 2PX -0.00357 -0.02577 0.13144 0.01215 -0.02349 51 2PY -0.09191 -0.00669 -0.04196 -0.01572 0.04059 52 2PZ -0.02566 0.09389 -0.00298 0.00067 0.01933 53 3S -1.66564 -0.33444 -2.53230 -0.07336 0.20076 54 3PX 0.45555 0.13762 1.14098 0.09938 -0.13158 55 3PY -0.84261 0.00897 -0.42089 -0.06763 0.11852 56 3PZ -0.09051 0.40192 -0.09628 -0.03861 0.05182 57 4XX -0.48261 -0.14489 -0.19712 0.08131 0.14550 58 4YY 0.12476 -0.45384 0.07933 -0.03519 -0.27540 59 4ZZ 0.36291 0.57328 0.12286 0.00107 0.11517 60 4XY 0.08285 -0.12266 0.73928 0.15924 -0.09754 61 4XZ 0.25963 0.18103 -0.08396 0.06160 0.40652 62 4YZ 0.51495 -0.48032 -0.17369 -0.18647 -0.50645 63 6 H 1S 0.39713 0.19139 -0.33278 -0.12961 0.02599 64 2S 0.13363 -0.04234 0.14108 -0.04360 -0.00352 65 7 H 1S -0.02085 -0.54089 0.10446 -0.00943 -0.29188 66 2S 0.04657 0.08508 0.09674 -0.00416 0.12538 67 8 H 1S -0.47086 0.39230 0.18982 0.13580 0.33263 68 2S 0.04610 0.02702 -0.01732 -0.07596 -0.11291 69 9 H 1S -0.39036 -0.18633 0.31238 0.05524 -0.06862 70 2S -0.12284 0.03810 -0.07328 -0.02298 -0.00586 71 10 H 1S 0.10243 0.50943 -0.20070 0.03138 -0.31300 72 2S 0.02310 -0.07356 -0.01847 -0.07737 0.12763 73 11 H 1S 0.21492 -0.37131 -0.27538 0.14277 0.34329 74 2S -0.01439 -0.03846 0.06478 -0.04467 -0.12104 66 67 68 69 70 V V V V V Eigenvalues -- 2.24085 2.25660 2.47598 2.63417 2.65775 1 1 C 1S 0.03706 -0.00549 -0.03583 -0.00197 0.03850 2 2S 0.13096 -0.00108 0.15435 0.08462 -0.27759 3 2PX -0.09464 0.02120 0.16612 0.01117 -0.26774 4 2PY -0.07642 0.00275 0.13920 -0.01664 -0.14792 5 2PZ -0.01703 0.03028 -0.01450 -0.00835 0.00201 6 3S -1.43847 0.11128 0.56366 -0.47455 -0.05644 7 3PX -0.53893 0.19436 0.12753 -0.31317 -0.22197 8 3PY -0.39021 -0.07089 0.39437 0.04526 -0.07057 9 3PZ -0.07661 0.04026 0.08038 0.04144 0.03720 10 4XX -0.54521 -0.03096 -0.19727 0.20166 -0.37959 11 4YY 0.17074 -0.00052 0.22787 -0.19940 0.23249 12 4ZZ 0.44287 0.01535 -0.18346 -0.05930 0.27823 13 4XY 0.07311 0.11477 0.46992 -0.10804 -0.38093 14 4XZ 0.15781 0.30613 0.03445 -0.02791 0.01112 15 4YZ 0.02061 -0.04940 -0.05809 0.04210 -0.02790 16 2 C 1S -0.09712 0.00750 0.07910 -0.01409 -0.03216 17 2S -0.22003 0.01951 -0.63212 -0.93009 -0.10628 18 2PX 0.09050 0.05331 -0.11228 0.14900 -0.25022 19 2PY -0.22155 0.01131 -0.33013 -1.06099 -0.24567 20 2PZ 0.01081 0.12882 0.00516 0.00140 0.00696 21 3S 2.02006 -0.18704 -2.43143 -0.79025 0.32803 22 3PX -0.40369 0.07374 0.23358 -0.22829 0.17211 23 3PY -0.75685 -0.00548 -0.86085 -1.43994 -0.06616 24 3PZ 0.01228 0.16675 -0.01051 0.01005 -0.03245 25 4XX 0.04757 0.01936 -0.67429 0.71712 0.13302 26 4YY 0.43431 -0.04517 0.21628 -0.99954 -0.18544 27 4ZZ -0.71622 0.05117 0.70696 0.27097 -0.13016 28 4XY -0.08926 -0.03625 0.11661 -0.27311 1.11297 29 4XZ 0.06015 0.05456 0.01637 0.00866 -0.00749 30 4YZ 0.06858 0.92619 0.00880 0.00021 0.01065 31 3 O 1S 0.02278 -0.00403 -0.03008 -0.04470 0.00140 32 2S -0.24557 -0.01118 -0.86979 -0.53824 0.01644 33 2PX -0.07821 0.02564 0.00894 -0.07670 -0.02270 34 2PY 0.25789 -0.01901 0.16059 -0.20933 -0.05579 35 2PZ 0.00364 0.01589 -0.00229 0.00379 -0.00417 36 3S 0.05231 0.10649 2.55046 2.41030 0.01008 37 3PX 0.46690 -0.12336 -0.22316 0.50896 -0.16596 38 3PY -0.37146 0.00613 -1.16439 -1.74317 -0.22010 39 3PZ -0.04288 -0.36241 0.01283 -0.00674 0.00581 40 4XX -0.30225 0.05969 -0.08377 -0.73359 -0.28866 41 4YY 0.18117 -0.01534 0.49570 1.28615 0.33373 42 4ZZ 0.13846 -0.05156 -0.53780 -0.43518 0.02560 43 4XY 0.07629 -0.02070 -0.03223 -0.13170 0.73442 44 4XZ -0.01839 -0.03179 -0.01413 0.01214 0.00988 45 4YZ 0.05732 0.83074 0.00405 -0.01369 -0.00244 46 4 H 1S 0.37542 -0.10897 -0.31451 0.24538 0.33066 47 2S 0.12025 0.01225 0.10119 0.27913 -0.08945 48 5 C 1S 0.03691 0.00065 -0.04282 0.02227 -0.01608 49 2S 0.10877 -0.01882 0.27731 0.00736 0.12743 50 2PX 0.10836 0.01478 -0.27386 0.14894 -0.16547 51 2PY -0.05084 0.01358 0.14295 -0.05515 0.02471 52 2PZ 0.02810 0.02002 0.01496 0.01029 -0.00416 53 3S -0.92502 0.04068 0.27221 -0.31095 -0.19835 54 3PX 0.46859 0.13514 -0.23046 0.28975 -0.07806 55 3PY -0.19474 0.18020 0.31472 0.09683 -0.02834 56 3PZ 0.10670 0.03559 -0.05403 -0.06294 0.06383 57 4XX -0.62297 0.06957 0.18715 -0.18217 0.49534 58 4YY 0.13836 -0.03503 -0.06368 0.01829 -0.34396 59 4ZZ 0.55561 -0.02849 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0.01841 -0.11040 5 2PZ -0.01248 0.00402 -0.00888 -0.00255 6 3S -0.38434 0.81193 -2.32141 1.93999 7 3PX -0.33881 -0.26933 -0.18304 0.36410 8 3PY 0.36836 0.01088 -0.07237 -0.04936 9 3PZ 0.02781 -0.02551 0.04134 0.00183 10 4XX -0.16663 -0.86003 1.39011 -1.11811 11 4YY 0.02523 -0.89985 1.31238 -1.07484 12 4ZZ -0.00572 -0.98403 1.33441 -0.89689 13 4XY 0.03254 0.11314 0.03603 -0.18631 14 4XZ -0.00894 -0.00579 -0.00630 0.00573 15 4YZ 0.02657 0.01193 0.00364 -0.00551 16 2 C 1S 0.03606 -0.35401 -0.01522 0.32644 17 2S -0.48541 2.08006 0.09267 -1.87578 18 2PX 0.01112 -0.00377 0.18992 0.00927 19 2PY 0.03616 -0.17459 0.00630 0.10777 20 2PZ -0.00101 0.00096 -0.00738 -0.00148 21 3S -1.83307 0.53958 -0.01579 -1.28491 22 3PX 0.14044 0.06114 -0.68703 -0.03572 23 3PY -2.12124 -0.67175 -0.10781 1.26420 24 3PZ 0.02405 0.00015 0.02039 -0.00031 25 4XX 0.19491 -1.23614 -0.03129 1.60054 26 4YY 0.35795 -1.54540 -0.09632 1.55576 27 4ZZ 0.28933 -1.28554 -0.05194 1.11421 28 4XY 0.03632 0.00995 -0.23716 0.04445 29 4XZ 0.00938 -0.00088 -0.00029 -0.00284 30 4YZ -0.00263 0.00159 0.00745 -0.00091 31 3 O 1S -0.56446 -0.05350 -0.01338 0.09457 32 2S -0.47288 -0.06024 -0.00955 0.29579 33 2PX 0.05626 -0.00211 0.01312 -0.00322 34 2PY 0.24470 -0.13779 -0.00671 0.07320 35 2PZ -0.00165 0.00066 0.00489 0.00016 36 3S 6.86504 0.91414 0.18251 -1.79631 37 3PX -0.22547 0.01134 0.05774 -0.00246 38 3PY -1.24589 -0.43624 -0.02854 0.75705 39 3PZ 0.00714 0.00039 -0.01784 -0.00544 40 4XX -1.89889 -0.21975 -0.04643 0.28503 41 4YY -1.70577 0.14616 -0.02673 -0.11013 42 4ZZ -1.95383 -0.20990 -0.04841 0.45271 43 4XY -0.01854 -0.01065 -0.03878 0.05785 44 4XZ -0.00412 -0.00494 -0.00143 0.00107 45 4YZ 0.00088 -0.00108 0.00737 0.00154 46 4 H 1S 0.03497 -0.00489 -0.00670 0.08379 47 2S -0.46837 0.01804 -0.02379 -0.03929 48 5 C 1S 0.01384 -0.22180 -0.36820 -0.26069 49 2S 0.13948 1.37377 1.98572 1.47163 50 2PX -0.02649 -0.09309 0.06273 0.14927 51 2PY 0.01817 0.04177 -0.00381 -0.09143 52 2PZ 0.02630 -0.00428 -0.01046 0.00176 53 3S 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0.20152 72 2S 0.07493 0.07210 73 11 H 1S -0.00021 -0.00372 0.20325 74 2S -0.00356 -0.00766 0.07517 0.07262 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.67660 3 2PX 0.69784 4 2PY 0.73826 5 2PZ 0.74035 6 3S 0.68375 7 3PX 0.24666 8 3PY 0.35383 9 3PZ 0.40370 10 4XX 0.00041 11 4YY 0.00195 12 4ZZ 0.00622 13 4XY 0.01027 14 4XZ 0.00170 15 4YZ 0.00641 16 2 C 1S 1.99221 17 2S 0.76730 18 2PX 0.84226 19 2PY 0.69312 20 2PZ 0.35187 21 3S 0.42049 22 3PX 0.15452 23 3PY 0.05240 24 3PZ 0.20774 25 4XX 0.00379 26 4YY 0.01352 27 4ZZ -0.02697 28 4XY 0.02352 29 4XZ 0.00641 30 4YZ 0.01743 31 3 O 1S 1.99229 32 2S 0.92174 33 2PX 1.01244 34 2PY 0.92632 35 2PZ 0.99163 36 3S 0.93942 37 3PX 0.55054 38 3PY 0.41593 39 3PZ 0.62763 40 4XX 0.01831 41 4YY 0.01079 42 4ZZ -0.00764 43 4XY 0.00839 44 4XZ 0.00112 45 4YZ 0.00628 46 4 H 1S 0.44448 47 2S 0.07183 48 5 C 1S 1.99182 49 2S 0.67825 50 2PX 0.68879 51 2PY 0.75424 52 2PZ 0.73528 53 3S 0.68128 54 3PX 0.22870 55 3PY 0.37077 56 3PZ 0.38879 57 4XX -0.00080 58 4YY 0.00467 59 4ZZ 0.00655 60 4XY 0.00867 61 4XZ 0.00151 62 4YZ 0.00634 63 6 H 1S 0.51027 64 2S 0.22877 65 7 H 1S 0.49897 66 2S 0.23193 67 8 H 1S 0.50793 68 2S 0.23976 69 9 H 1S 0.51560 70 2S 0.25407 71 10 H 1S 0.49849 72 2S 0.22469 73 11 H 1S 0.50507 74 2S 0.22871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247525 0.366523 -0.053802 -0.005079 -0.071019 0.003758 2 C 0.366523 4.514717 0.417716 -0.021001 0.373172 -0.022908 3 O -0.053802 0.417716 7.876376 0.239089 -0.064416 -0.000105 4 H -0.005079 -0.021001 0.239089 0.290794 0.006695 -0.000144 5 C -0.071019 0.373172 -0.064416 0.006695 5.219687 0.363411 6 H 0.003758 -0.022908 -0.000105 -0.000144 0.363411 0.425454 7 H -0.000807 -0.016234 -0.000443 -0.000224 0.348362 -0.013670 8 H -0.000243 -0.027584 0.001868 -0.000183 0.367191 -0.016533 9 H 0.362293 -0.024946 -0.002866 0.006300 0.003731 -0.000106 10 H 0.348825 -0.016839 -0.000011 0.000071 -0.001447 -0.000166 11 H 0.361787 -0.023015 0.001797 -0.000004 -0.000508 0.000049 7 8 9 10 11 1 C -0.000807 -0.000243 0.362293 0.348825 0.361787 2 C -0.016234 -0.027584 -0.024946 -0.016839 -0.023015 3 O -0.000443 0.001868 -0.002866 -0.000011 0.001797 4 H -0.000224 -0.000183 0.006300 0.000071 -0.000004 5 C 0.348362 0.367191 0.003731 -0.001447 -0.000508 6 H -0.013670 -0.016533 -0.000106 -0.000166 0.000049 7 H 0.430960 -0.017380 -0.000156 0.000197 0.000292 8 H -0.017380 0.440249 0.000106 0.000291 -0.000100 9 H -0.000156 0.000106 0.458955 -0.016067 -0.017574 10 H 0.000197 0.000291 -0.016067 0.423468 -0.015144 11 H 0.000292 -0.000100 -0.017574 -0.015144 0.426203 Mulliken charges: 1 1 C -0.559761 2 C 0.480399 3 O -0.415205 4 H 0.483684 5 C -0.544858 6 H 0.260958 7 H 0.269101 8 H 0.252317 9 H 0.230328 10 H 0.276821 11 H 0.266216 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213604 2 C 0.480399 3 O 0.068480 5 C 0.237518 Electronic spatial extent (au): = 289.1536 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5706 Y= -0.3481 Z= 0.0746 Tot= 1.6105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9263 YY= -16.7469 ZZ= -21.9257 XY= -3.1487 XZ= 0.3033 YZ= 0.1161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9400 YY= 1.1194 ZZ= -4.0594 XY= -3.1487 XZ= 0.3033 YZ= 0.1161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1068 YYY= 8.4648 ZZZ= 0.1060 XYY= -7.2395 XXY= 1.8353 XXZ= 0.1775 XZZ= -0.0796 YZZ= -0.7072 YYZ= 0.0676 XYZ= -0.9264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.8446 YYYY= -111.0230 ZZZZ= -30.1273 XXXY= -4.1936 XXXZ= -1.2711 YYYX= -12.7981 YYYZ= 0.3569 ZZZX= 3.2441 ZZZY= 0.1961 XXYY= -41.8362 XXZZ= -33.1270 YYZZ= -24.1385 XXYZ= -0.0847 YYXZ= -0.8556 ZZXY= -0.5209 N-N= 1.282493596083D+02 E-N=-6.986334798252D+02 KE= 1.916279870655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.479342 29.025149 2 O -10.567654 15.887646 3 O -10.418613 15.879425 4 O -10.405185 15.879321 5 O -1.370076 2.622592 6 O -1.032409 1.637233 7 O -0.950646 1.426452 8 O -0.874946 1.896664 9 O -0.747793 1.629065 10 O -0.711190 1.523637 11 O -0.707805 1.461094 12 O -0.630876 1.179572 13 O -0.620682 1.369854 14 O -0.610977 1.330734 15 O -0.608236 1.424450 16 O -0.596851 1.641105 17 V -0.298330 1.807802 18 V -0.158103 1.277237 19 V -0.084578 1.006887 20 V -0.071922 1.185666 21 V -0.042951 0.979771 22 V -0.037652 1.101232 23 V -0.027972 1.057285 24 V -0.004539 1.832459 25 V -0.002369 1.163414 26 V 0.063168 1.584754 27 V 0.125709 1.946923 28 V 0.282771 1.946663 29 V 0.306394 1.905991 30 V 0.333606 2.099753 31 V 0.345009 2.424790 32 V 0.362994 1.774510 33 V 0.408159 1.926388 34 V 0.460583 1.947519 35 V 0.484676 2.275442 36 V 0.524031 2.289631 37 V 0.542802 2.659442 38 V 0.595953 2.502790 39 V 0.639172 2.646839 40 V 0.661634 2.402067 41 V 0.691089 2.591146 42 V 0.702099 2.459438 43 V 0.720068 3.003183 44 V 0.723107 2.597454 45 V 0.750166 2.721708 46 V 0.773472 2.813820 47 V 0.909104 2.395010 48 V 1.118863 2.610836 49 V 1.132404 2.592496 50 V 1.138330 2.573610 51 V 1.183094 2.511937 52 V 1.276642 2.850807 53 V 1.460345 2.831472 54 V 1.531500 3.051126 55 V 1.544377 3.214367 56 V 1.605526 3.224531 57 V 1.692835 3.158374 58 V 1.723290 3.304384 59 V 1.845416 3.517542 60 V 1.886093 3.427303 61 V 1.922264 3.488075 62 V 2.000723 3.600418 63 V 2.067260 3.691234 64 V 2.120961 3.856597 65 V 2.173024 3.767274 66 V 2.240854 4.124517 67 V 2.256601 3.802606 68 V 2.475978 4.627323 69 V 2.634175 4.873118 70 V 2.657749 4.536742 71 V 3.634488 10.742490 72 V 3.842203 10.203160 73 V 4.038917 10.307868 74 V 4.211603 10.180533 Total kinetic energy from orbitals= 1.916279870655D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556435/Gau-3839.EIn" output file "/scratch/webmo-13362/556435/Gau-3839.EOu" message file "/scratch/webmo-13362/556435/Gau-3839.EMs" fchk file "/scratch/webmo-13362/556435/Gau-3839.EFC" mat. el file "/scratch/webmo-13362/556435/Gau-3839.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556435/Gau-3839.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 30 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 30 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 30 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 72 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 72 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 72 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 90 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 11 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 20 to matrix element file. Write BOND TYPES from file 0 offset 0 length 20 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 11 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 11 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 11 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 11 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 11 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 44 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 11 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 11 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 11 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 11 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 11 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 11 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 11 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 33 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 33 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 2775 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 2775 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 2775 length 2775 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 2775 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 5476 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 8325 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 74 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 5476 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 2775 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 2775 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 2775 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 2775 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: C3H7O(+1) protonated acetone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.41858 2 C 1 s Val( 2s) 1.14143 -0.44073 3 C 1 s Ryd( 3s) 0.00042 1.06868 4 C 1 s Ryd( 4s) 0.00002 3.99642 5 C 1 px Val( 2p) 1.13192 -0.30827 6 C 1 px Ryd( 3p) 0.00177 0.38194 7 C 1 py Val( 2p) 1.23996 -0.32666 8 C 1 py Ryd( 3p) 0.00322 0.40645 9 C 1 pz Val( 2p) 1.28140 -0.33726 10 C 1 pz Ryd( 3p) 0.00017 0.40851 11 C 1 dxy Ryd( 3d) 0.00129 1.97144 12 C 1 dxz Ryd( 3d) 0.00027 1.58784 13 C 1 dyz Ryd( 3d) 0.00097 1.85547 14 C 1 dx2y2 Ryd( 3d) 0.00042 1.78264 15 C 1 dz2 Ryd( 3d) 0.00128 1.85541 16 C 2 s Cor( 1s) 2.00000 -10.56762 17 C 2 s Val( 2s) 0.90946 -0.40827 18 C 2 s Ryd( 3s) 0.00242 0.73777 19 C 2 s Ryd( 4s) 0.00021 3.82985 20 C 2 px Val( 2p) 1.06616 -0.29363 21 C 2 px Ryd( 3p) 0.00266 0.57396 22 C 2 py Val( 2p) 0.73661 -0.23587 23 C 2 py Ryd( 3p) 0.00844 0.48393 24 C 2 pz Val( 2p) 0.55183 -0.37419 25 C 2 pz Ryd( 3p) 0.00040 0.36779 26 C 2 dxy Ryd( 3d) 0.00182 2.15652 27 C 2 dxz Ryd( 3d) 0.00064 1.62270 28 C 2 dyz Ryd( 3d) 0.00219 1.76280 29 C 2 dx2y2 Ryd( 3d) 0.00229 2.12458 30 C 2 dz2 Ryd( 3d) 0.00051 1.96547 31 O 3 s Cor( 1s) 2.00000 -19.47929 32 O 3 s Val( 2s) 1.64762 -1.01087 33 O 3 s Ryd( 3s) 0.00031 1.59510 34 O 3 s Ryd( 4s) 0.00010 3.34906 35 O 3 px Val( 2p) 1.69811 -0.59969 36 O 3 px Ryd( 3p) 0.00244 1.07184 37 O 3 py Val( 2p) 1.55011 -0.59997 38 O 3 py Ryd( 3p) 0.00150 0.84682 39 O 3 pz Val( 2p) 1.63298 -0.58628 40 O 3 pz Ryd( 3p) 0.00028 0.70024 41 O 3 dxy Ryd( 3d) 0.00229 1.84580 42 O 3 dxz Ryd( 3d) 0.00106 1.45872 43 O 3 dyz Ryd( 3d) 0.00256 1.65482 44 O 3 dx2y2 Ryd( 3d) 0.00450 2.20430 45 O 3 dz2 Ryd( 3d) 0.00227 1.84302 46 H 4 s Val( 1s) 0.45025 -0.09475 47 H 4 s Ryd( 2s) 0.00140 0.43918 48 C 5 s Cor( 1s) 1.99999 -10.40515 49 C 5 s Val( 2s) 1.13979 -0.42643 50 C 5 s Ryd( 3s) 0.00053 1.05903 51 C 5 s Ryd( 4s) 0.00002 4.01959 52 C 5 px Val( 2p) 1.10072 -0.29357 53 C 5 px Ryd( 3p) 0.00203 0.36678 54 C 5 py Val( 2p) 1.26688 -0.31207 55 C 5 py Ryd( 3p) 0.00356 0.44396 56 C 5 pz Val( 2p) 1.27011 -0.32309 57 C 5 pz Ryd( 3p) 0.00034 0.42037 58 C 5 dxy Ryd( 3d) 0.00100 1.95398 59 C 5 dxz Ryd( 3d) 0.00018 1.61275 60 C 5 dyz Ryd( 3d) 0.00104 1.84899 61 C 5 dx2y2 Ryd( 3d) 0.00071 1.82778 62 C 5 dz2 Ryd( 3d) 0.00132 1.87900 63 H 6 s Val( 1s) 0.69120 -0.06883 64 H 6 s Ryd( 2s) 0.00071 0.46505 65 H 7 s Val( 1s) 0.67276 -0.09999 66 H 7 s Ryd( 2s) 0.00029 0.47278 67 H 8 s Val( 1s) 0.69286 -0.08750 68 H 8 s Ryd( 2s) 0.00029 0.46722 69 H 9 s Val( 1s) 0.71356 -0.10478 70 H 9 s Ryd( 2s) 0.00057 0.45685 71 H 10 s Val( 1s) 0.66929 -0.10563 72 H 10 s Ryd( 2s) 0.00030 0.46071 73 H 11 s Val( 1s) 0.68164 -0.09249 74 H 11 s Ryd( 2s) 0.00035 0.45710 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.80453 1.99999 4.79471 0.00983 6.80453 C 2 0.71436 2.00000 3.26405 0.02159 5.28564 O 3 -0.54613 2.00000 6.52883 0.01730 8.54613 H 4 0.54836 0.00000 0.45025 0.00140 0.45164 C 5 -0.78822 1.99999 4.77751 0.01072 6.78822 H 6 0.30809 0.00000 0.69120 0.00071 0.69191 H 7 0.32696 0.00000 0.67276 0.00029 0.67304 H 8 0.30685 0.00000 0.69286 0.00029 0.69315 H 9 0.28587 0.00000 0.71356 0.00057 0.71413 H 10 0.33041 0.00000 0.66929 0.00030 0.66959 H 11 0.31800 0.00000 0.68164 0.00035 0.68200 ==================================================================== * Total * 1.00000 7.99998 23.93666 0.06336 32.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 23.93666 ( 99.7361% of 24) Natural Minimal Basis 31.93664 ( 99.8020% of 32) Natural Rydberg Basis 0.06336 ( 0.1980% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.65)3p( 0.01) C 2 [core]2s( 0.91)2p( 2.35)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.65)2p( 4.88)3d( 0.01) H 4 1s( 0.45) C 5 [core]2s( 1.14)2p( 3.64)3p( 0.01) H 6 1s( 0.69) H 7 1s( 0.67) H 8 1s( 0.69) H 9 1s( 0.71) H 10 1s( 0.67) H 11 1s( 0.68) 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 31.66684 0.33316 4 11 0 1 0 1 2 2 1.63 31.31088 0.68912 4 10 0 2 0 1 3 2 1.58 31.31088 0.68912 4 10 0 2 0 1 4 2 1.54 30.87368 1.12632 4 9 0 3 0 2 5 2 1.90 31.66684 0.33316 4 11 0 1 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 23.66685 ( 98.612% of 24) ================== ============================= Total Lewis 31.66684 ( 98.959% of 32) ----------------------------------------------------- Valence non-Lewis 0.30255 ( 0.945% of 32) Rydberg non-Lewis 0.03062 ( 0.096% of 32) ================== ============================= Total non-Lewis 0.33316 ( 1.041% 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) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 5 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. (1.97484) LP ( 1) O 3 s( 38.47%)p 1.60( 61.42%)d 0.00( 0.12%) 0.0000 0.6202 0.0053 0.0013 0.6002 -0.0099 0.5032 0.0008 -0.0248 0.0002 -0.0314 0.0011 0.0012 -0.0040 0.0134 6. (1.99272) BD ( 1) C 1- C 2 ( 48.53%) 0.6966* C 1 s( 26.67%)p 2.75( 73.24%)d 0.00( 0.09%) 0.0000 0.5162 -0.0153 0.0016 0.7077 0.0144 0.4804 0.0180 0.0156 0.0028 0.0244 -0.0004 -0.0005 0.0100 -0.0134 ( 51.47%) 0.7174* C 2 s( 37.58%)p 1.66( 62.36%)d 0.00( 0.05%) 0.0000 0.6129 0.0132 0.0006 -0.6828 0.0122 -0.3962 0.0024 0.0183 -0.0001 0.0162 -0.0005 -0.0005 0.0122 -0.0101 7. (1.98174) BD ( 1) C 1- H 9 ( 64.14%) 0.8009* C 1 s( 25.65%)p 2.89( 74.27%)d 0.00( 0.08%) 0.0000 0.5065 0.0027 -0.0006 -0.6900 -0.0080 0.4669 -0.0254 0.2189 0.0008 -0.0214 -0.0079 0.0090 0.0025 -0.0135 ( 35.86%) 0.5988* H 9 s(100.00%) 1.0000 0.0006 8. (1.93281) BD ( 1) C 1- H 10 ( 65.51%) 0.8094* C 1 s( 23.05%)p 3.34( 76.87%)d 0.00( 0.08%) 0.0000 0.4800 0.0060 -0.0004 -0.1175 -0.0170 -0.3149 -0.0056 -0.8095 0.0089 0.0014 -0.0037 0.0128 -0.0023 0.0257 ( 34.49%) 0.5873* H 10 s(100.00%) 1.0000 0.0002 9. (1.95918) BD ( 1) C 1- H 11 ( 65.36%) 0.8085* C 1 s( 24.63%)p 3.06( 75.29%)d 0.00( 0.08%) 0.0000 0.4963 0.0032 -0.0005 0.0825 -0.0207 -0.6711 0.0028 0.5434 -0.0035 -0.0073 0.0102 -0.0215 -0.0119 0.0013 ( 34.64%) 0.5886* H 11 s(100.00%) 1.0000 0.0005 10. (1.99704) BD ( 1) C 2- O 3 ( 31.19%) 0.5585* C 2 s( 25.72%)p 2.88( 74.05%)d 0.01( 0.23%) 0.0000 0.5055 -0.0407 0.0014 -0.0452 0.0039 0.8577 0.0520 -0.0060 -0.0003 -0.0053 0.0006 -0.0004 -0.0427 -0.0214 ( 68.81%) 0.8295* O 3 s( 39.85%)p 1.50( 59.93%)d 0.01( 0.22%) 0.0000 0.6313 -0.0026 -0.0060 -0.0024 0.0011 -0.7741 -0.0043 -0.0015 -0.0001 0.0099 -0.0001 -0.0006 -0.0375 -0.0259 11. (1.99235) BD ( 2) C 2- O 3 ( 19.81%) 0.4451* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0028 0.0004 0.0000 0.0253 -0.0007 0.0067 -0.0007 0.9972 -0.0183 0.0023 -0.0048 0.0669 -0.0005 -0.0003 ( 80.19%) 0.8955* O 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0038 -0.0001 -0.0001 0.0365 -0.0002 0.0010 -0.0001 0.9982 0.0004 -0.0015 -0.0249 -0.0400 -0.0009 0.0017 12. (1.98293) BD ( 1) C 2- C 5 ( 51.98%) 0.7209* C 2 s( 36.68%)p 1.72( 63.27%)d 0.00( 0.05%) 0.0000 0.6056 0.0079 -0.0005 0.7283 -0.0107 -0.3187 0.0173 -0.0180 -0.0003 -0.0114 -0.0004 0.0005 0.0163 -0.0093 ( 48.02%) 0.6930* C 5 s( 26.58%)p 2.76( 73.33%)d 0.00( 0.09%) 0.0000 0.5152 -0.0178 0.0017 -0.7777 -0.0213 0.3572 0.0149 -0.0163 -0.0031 -0.0199 -0.0007 0.0004 0.0175 -0.0134 13. (1.98624) BD ( 1) O 3- H 4 ( 77.85%) 0.8823* O 3 s( 21.61%)p 3.62( 78.16%)d 0.01( 0.23%) 0.0000 0.4648 -0.0069 0.0047 -0.7972 0.0076 0.3801 0.0289 0.0270 -0.0002 -0.0047 -0.0032 0.0003 0.0401 -0.0251 ( 22.15%) 0.4707* H 4 s(100.00%) 1.0000 -0.0079 14. (1.97999) BD ( 1) C 5- H 6 ( 65.23%) 0.8076* C 5 s( 26.10%)p 2.83( 73.82%)d 0.00( 0.07%) 0.0000 0.5109 0.0027 -0.0005 0.5999 0.0059 0.5596 -0.0218 -0.2543 0.0018 0.0197 -0.0067 -0.0113 -0.0046 -0.0119 ( 34.77%) 0.5897* H 6 s(100.00%) 1.0000 0.0009 15. (1.92655) BD ( 1) C 5- H 7 ( 65.21%) 0.8076* C 5 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 0.4768 0.0066 -0.0005 0.1802 0.0194 -0.2555 -0.0024 0.8207 -0.0093 -0.0021 -0.0016 -0.0115 -0.0013 0.0272 ( 34.79%) 0.5898* H 7 s(100.00%) 1.0000 0.0001 16. (1.96044) BD ( 1) C 5- H 8 ( 64.79%) 0.8049* C 5 s( 24.59%)p 3.06( 75.33%)d 0.00( 0.08%) 0.0000 0.4959 0.0040 -0.0006 0.0160 0.0234 -0.7015 0.0055 -0.5103 0.0017 0.0043 0.0074 0.0225 -0.0150 -0.0012 ( 35.21%) 0.5934* H 8 s(100.00%) 1.0000 0.0001 ---------------- non-Lewis ---------------------------------------------------- 17. (0.02284) BD*( 1) C 1- C 2 ( 51.47%) 0.7174* C 1 s( 26.67%)p 2.75( 73.24%)d 0.00( 0.09%) 0.0000 -0.5162 0.0153 -0.0016 -0.7077 -0.0144 -0.4804 -0.0180 -0.0156 -0.0028 -0.0244 0.0004 0.0005 -0.0100 0.0134 ( 48.53%) -0.6966* C 2 s( 37.58%)p 1.66( 62.36%)d 0.00( 0.05%) 0.0000 -0.6129 -0.0132 -0.0006 0.6828 -0.0122 0.3962 -0.0024 -0.0183 0.0001 -0.0162 0.0005 0.0005 -0.0122 0.0101 18. (0.00452) BD*( 1) C 1- H 9 ( 35.86%) 0.5988* C 1 s( 25.65%)p 2.89( 74.27%)d 0.00( 0.08%) 0.0000 -0.5065 -0.0027 0.0006 0.6900 0.0080 -0.4669 0.0254 -0.2189 -0.0008 0.0214 0.0079 -0.0090 -0.0025 0.0135 ( 64.14%) -0.8009* H 9 s(100.00%) -1.0000 -0.0006 19. (0.00416) BD*( 1) C 1- H 10 ( 34.49%) 0.5873* C 1 s( 23.05%)p 3.34( 76.87%)d 0.00( 0.08%) 0.0000 -0.4800 -0.0060 0.0004 0.1175 0.0170 0.3149 0.0056 0.8095 -0.0089 -0.0014 0.0037 -0.0128 0.0023 -0.0257 ( 65.51%) -0.8094* H 10 s(100.00%) -1.0000 -0.0002 20. (0.00459) BD*( 1) C 1- H 11 ( 34.64%) 0.5886* C 1 s( 24.63%)p 3.06( 75.29%)d 0.00( 0.08%) 0.0000 -0.4963 -0.0032 0.0005 -0.0825 0.0207 0.6711 -0.0028 -0.5434 0.0035 0.0073 -0.0102 0.0215 0.0119 -0.0013 ( 65.36%) -0.8085* H 11 s(100.00%) -1.0000 -0.0005 21. (0.02692) BD*( 1) C 2- O 3 ( 68.81%) 0.8295* C 2 s( 25.72%)p 2.88( 74.05%)d 0.01( 0.23%) 0.0000 0.5055 -0.0407 0.0014 -0.0452 0.0039 0.8577 0.0520 -0.0060 -0.0003 -0.0053 0.0006 -0.0004 -0.0427 -0.0214 ( 31.19%) -0.5585* O 3 s( 39.85%)p 1.50( 59.93%)d 0.01( 0.22%) 0.0000 0.6313 -0.0026 -0.0060 -0.0024 0.0011 -0.7741 -0.0043 -0.0015 -0.0001 0.0099 -0.0001 -0.0006 -0.0375 -0.0259 22. (0.19522) BD*( 2) C 2- O 3 ( 80.19%) 0.8955* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0028 0.0004 0.0000 0.0253 -0.0007 0.0067 -0.0007 0.9972 -0.0183 0.0023 -0.0048 0.0669 -0.0005 -0.0003 ( 19.81%) -0.4451* O 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0038 -0.0001 -0.0001 0.0365 -0.0002 0.0010 -0.0001 0.9982 0.0004 -0.0015 -0.0249 -0.0400 -0.0009 0.0017 23. (0.01923) BD*( 1) C 2- C 5 ( 48.02%) 0.6930* C 2 s( 36.68%)p 1.72( 63.27%)d 0.00( 0.05%) 0.0000 0.6056 0.0079 -0.0005 0.7283 -0.0107 -0.3187 0.0173 -0.0180 -0.0003 -0.0114 -0.0004 0.0005 0.0163 -0.0093 ( 51.98%) -0.7209* C 5 s( 26.58%)p 2.76( 73.33%)d 0.00( 0.09%) 0.0000 0.5152 -0.0178 0.0017 -0.7777 -0.0213 0.3572 0.0149 -0.0163 -0.0031 -0.0199 -0.0007 0.0004 0.0175 -0.0134 24. (0.01312) BD*( 1) O 3- H 4 ( 22.15%) 0.4707* O 3 s( 21.61%)p 3.62( 78.16%)d 0.01( 0.23%) 0.0000 -0.4648 0.0069 -0.0047 0.7972 -0.0076 -0.3801 -0.0289 -0.0270 0.0002 0.0047 0.0032 -0.0003 -0.0401 0.0251 ( 77.85%) -0.8823* H 4 s(100.00%) -1.0000 0.0079 25. (0.00408) BD*( 1) C 5- H 6 ( 34.77%) 0.5897* C 5 s( 26.10%)p 2.83( 73.82%)d 0.00( 0.07%) 0.0000 -0.5109 -0.0027 0.0005 -0.5999 -0.0059 -0.5596 0.0218 0.2543 -0.0018 -0.0197 0.0067 0.0113 0.0046 0.0119 ( 65.23%) -0.8076* H 6 s(100.00%) -1.0000 -0.0009 26. (0.00398) BD*( 1) C 5- H 7 ( 34.79%) 0.5898* C 5 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 -0.4768 -0.0066 0.0005 -0.1802 -0.0194 0.2555 0.0024 -0.8207 0.0093 0.0021 0.0016 0.0115 0.0013 -0.0272 ( 65.21%) -0.8076* H 7 s(100.00%) -1.0000 -0.0001 27. (0.00390) BD*( 1) C 5- H 8 ( 35.21%) 0.5934* C 5 s( 24.59%)p 3.06( 75.33%)d 0.00( 0.08%) 0.0000 -0.4959 -0.0040 0.0006 -0.0160 -0.0234 0.7015 -0.0055 0.5103 -0.0017 -0.0043 -0.0074 -0.0225 0.0150 0.0012 ( 64.79%) -0.8049* H 8 s(100.00%) -1.0000 -0.0001 28. (0.00266) RY ( 1) C 1 s( 0.80%)p99.99( 97.03%)d 2.71( 2.17%) 0.0000 0.0021 0.0890 -0.0088 0.0249 0.4250 -0.0133 -0.8882 0.0000 0.0007 -0.0989 -0.0207 0.0150 0.1045 -0.0189 29. (0.00023) RY ( 2) C 1 s( 44.36%)p 1.05( 46.39%)d 0.21( 9.25%) 0.0000 -0.0075 0.6468 0.1589 0.0176 -0.5845 0.0175 -0.2460 -0.0004 -0.2473 0.2379 -0.1295 -0.1183 -0.0452 -0.0554 30. (0.00013) RY ( 3) C 1 s( 5.02%)p 6.43( 32.33%)d12.47( 62.65%) 0.0000 -0.0033 0.2096 0.0794 0.0046 -0.1281 0.0013 -0.0575 0.0204 0.5505 0.1668 0.4467 0.6095 0.0448 0.1603 31. (0.00010) RY ( 4) C 1 s( 8.72%)p 0.80( 6.99%)d 9.67( 84.29%) 0.0000 0.0042 0.2260 0.1899 -0.0069 0.1470 -0.0177 0.2131 0.0010 -0.0508 -0.0932 -0.0901 0.0560 0.8969 -0.1362 32. (0.00003) RY ( 5) C 1 s( 32.26%)p 1.26( 40.75%)d 0.84( 26.99%) 33. (0.00001) RY ( 6) C 1 s( 16.01%)p 0.44( 7.06%)d 4.81( 76.93%) 34. (0.00000) RY ( 7) C 1 s( 43.34%)p 0.37( 15.88%)d 0.94( 40.78%) 35. (0.00000) RY ( 8) C 1 s( 8.14%)p 2.79( 22.69%)d 8.50( 69.18%) 36. (0.00000) RY ( 9) C 1 s( 31.05%)p 0.79( 24.53%)d 1.43( 44.42%) 37. (0.00000) RY (10) C 1 s( 10.30%)p 0.65( 6.68%)d 8.06( 83.02%) 38. (0.00861) RY ( 1) C 2 s( 12.03%)p 7.14( 85.86%)d 0.18( 2.11%) 0.0000 0.0378 0.3369 0.0732 0.0037 -0.3539 0.0531 -0.8546 -0.0013 0.0141 0.1123 -0.0028 -0.0029 0.0816 0.0427 39. (0.00278) RY ( 2) C 2 s( 0.00%)p 1.00( 20.15%)d 3.96( 79.85%) 0.0000 0.0002 0.0042 -0.0013 0.0025 0.0216 0.0001 0.0007 0.0682 0.4431 -0.0144 0.0709 -0.8906 -0.0035 0.0061 40. (0.00191) RY ( 3) C 2 s( 8.10%)p 4.89( 39.57%)d 6.46( 52.33%) 0.0000 0.0022 0.2776 -0.0623 0.0249 0.6246 0.0178 -0.0600 -0.0020 -0.0324 0.7232 -0.0049 -0.0118 -0.0087 -0.0096 41. (0.00125) RY ( 4) C 2 s( 5.44%)p 2.88( 15.65%)d14.52( 78.91%) 0.0000 0.0077 0.2180 -0.0823 -0.0053 0.3889 0.0451 -0.0571 0.0003 0.0001 -0.4221 -0.0358 0.0120 0.7784 0.0600 42. (0.00098) RY ( 5) C 2 s( 0.65%)p63.15( 40.93%)d90.12( 58.42%) 0.0000 -0.0090 -0.0014 0.0800 -0.0051 -0.5346 0.0183 0.3510 0.0006 -0.0010 0.5049 -0.0004 -0.0235 0.5726 0.0284 43. (0.00065) RY ( 6) C 2 s( 2.52%)p 0.18( 0.46%)d38.46( 97.01%) 0.0000 0.0017 0.1229 -0.1006 -0.0013 -0.0207 0.0033 0.0448 0.0001 -0.0468 -0.0277 0.9782 0.0560 -0.0099 0.0957 44. (0.00031) RY ( 7) C 2 s( 81.69%)p 0.13( 10.49%)d 0.10( 7.82%) 0.0000 0.0071 -0.6202 0.6574 0.0060 0.2144 -0.0085 -0.2426 -0.0001 0.0046 0.0947 0.1517 0.0143 0.1665 0.1353 45. (0.00001) RY ( 8) C 2 s( 73.74%)p 0.26( 18.84%)d 0.10( 7.41%) 46. (0.00000) RY ( 9) C 2 s( 14.87%)p 4.51( 67.12%)d 1.21( 18.01%) 47. (0.00000) RY (10) C 2 s( 0.98%)p 1.72( 1.68%)d99.46( 97.34%) 48. (0.00259) RY ( 1) O 3 s( 4.34%)p20.78( 90.12%)d 1.28( 5.55%) 0.0000 0.0056 0.2079 -0.0109 -0.0170 -0.9148 0.0068 -0.2527 0.0005 -0.0087 0.2309 0.0001 -0.0059 -0.0217 0.0405 49. (0.00031) RY ( 2) O 3 s( 0.11%)p99.99( 90.17%)d86.01( 9.72%) 0.0000 -0.0022 0.0335 0.0016 0.0030 -0.0266 -0.0033 0.1155 0.0094 -0.9421 -0.0332 -0.1011 0.2925 0.0130 -0.0118 50. (0.00011) RY ( 3) O 3 s( 40.60%)p 0.64( 25.89%)d 0.83( 33.51%) 0.0000 0.0109 0.5727 0.2791 -0.0231 0.3343 0.0280 -0.3755 0.0015 -0.0697 0.3365 0.0683 -0.0247 -0.4395 0.1531 51. (0.00008) RY ( 4) O 3 s( 41.61%)p 0.99( 41.28%)d 0.41( 17.11%) 52. (0.00003) RY ( 5) O 3 s( 9.82%)p 1.11( 10.89%)d 8.07( 79.29%) 53. (0.00002) RY ( 6) O 3 s( 0.93%)p 1.13( 1.06%)d99.99( 98.01%) 54. (0.00000) RY ( 7) O 3 s( 43.42%)p 0.19( 8.26%)d 1.11( 48.33%) 55. (0.00000) RY ( 8) O 3 s( 49.14%)p 0.06( 3.15%)d 0.97( 47.71%) 56. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 57. (0.00000) RY (10) O 3 s( 10.10%)p 2.08( 20.96%)d 6.83( 68.95%) 58. (0.00143) RY ( 1) H 4 s(100.00%) 0.0079 1.0000 59. (0.00304) RY ( 1) C 5 s( 0.55%)p99.99( 97.30%)d 3.91( 2.15%) 0.0000 0.0016 0.0738 -0.0077 -0.0211 -0.2562 -0.0177 -0.9517 0.0013 -0.0286 0.1216 -0.0146 -0.0268 0.0736 -0.0198 60. (0.00034) RY ( 2) C 5 s( 34.72%)p 1.61( 55.79%)d 0.27( 9.49%) 0.0000 -0.0070 0.5748 0.1295 -0.0214 0.7104 0.0189 -0.1704 -0.0036 0.1529 -0.2442 -0.0863 0.0428 0.1511 -0.0564 61. (0.00031) RY ( 3) C 5 s( 1.52%)p45.72( 69.40%)d19.17( 29.09%) 0.0000 -0.0040 0.1179 0.0355 -0.0025 0.1031 0.0014 0.0017 -0.0184 -0.8264 -0.0975 0.3280 -0.3956 0.0593 0.1176 62. (0.00011) RY ( 4) C 5 s( 24.58%)p 1.19( 29.34%)d 1.87( 46.08%) 0.0000 0.0089 0.4188 0.2653 0.0221 -0.4924 -0.0196 0.2182 -0.0025 0.0497 0.0107 -0.0302 -0.0424 0.6680 -0.1086 63. (0.00002) RY ( 5) C 5 s( 23.74%)p 0.36( 8.52%)d 2.85( 67.74%) 64. (0.00001) RY ( 6) C 5 s( 17.73%)p 0.23( 4.03%)d 4.41( 78.24%) 65. (0.00001) RY ( 7) C 5 s( 6.42%)p 0.79( 5.04%)d13.79( 88.54%) 66. (0.00000) RY ( 8) C 5 s( 11.26%)p 1.26( 14.19%)d 6.62( 74.55%) 67. (0.00000) RY ( 9) C 5 s( 41.34%)p 0.34( 13.97%)d 1.08( 44.69%) 68. (0.00000) RY (10) C 5 s( 38.12%)p 0.07( 2.78%)d 1.55( 59.10%) 69. (0.00071) RY ( 1) H 6 s(100.00%) -0.0009 1.0000 70. (0.00029) RY ( 1) H 7 s(100.00%) -0.0001 1.0000 71. (0.00029) RY ( 1) H 8 s(100.00%) -0.0001 1.0000 72. (0.00057) RY ( 1) H 9 s(100.00%) -0.0006 1.0000 73. (0.00030) RY ( 1) H 10 s(100.00%) -0.0002 1.0000 74. (0.00035) RY ( 1) H 11 s(100.00%) -0.0005 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 3 -- -- 91.9 38.2 -- -- -- -- 6. BD ( 1) C 1- C 2 90.2 32.8 89.2 34.1 1.6 88.8 210.7 2.3 9. BD ( 1) C 1- H 11 52.7 277.1 51.5 277.6 1.3 -- -- -- 10. BD ( 1) C 2- O 3 90.2 91.2 90.4 92.8 1.6 90.1 269.8 1.4 11. BD ( 2) C 2- O 3 90.2 91.2 3.5 63.9 87.1 1.8 345.2 89.3 12. BD ( 1) C 2- C 5 90.3 335.7 91.2 337.3 1.8 90.8 155.4 1.1 13. BD ( 1) O 3- H 4 88.1 156.8 88.2 154.6 2.2 -- -- -- 16. BD ( 1) C 5- H 8 124.5 271.1 125.6 270.8 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 3 17. BD*( 1) C 1- C 2 7.16 0.94 0.073 5. LP ( 1) O 3 23. BD*( 1) C 2- C 5 1.57 0.95 0.034 5. LP ( 1) O 3 38. RY ( 1) C 2 4.56 1.29 0.068 5. LP ( 1) O 3 40. RY ( 3) C 2 0.63 2.21 0.033 6. BD ( 1) C 1- C 2 25. BD*( 1) C 5- H 6 0.90 1.11 0.028 6. BD ( 1) C 1- C 2 48. RY ( 1) O 3 0.83 1.82 0.035 6. BD ( 1) C 1- C 2 59. RY ( 1) C 5 1.37 1.36 0.038 7. BD ( 1) C 1- H 9 21. BD*( 1) C 2- O 3 1.22 0.90 0.030 7. BD ( 1) C 1- H 9 22. BD*( 2) C 2- O 3 0.66 0.42 0.015 7. BD ( 1) C 1- H 9 23. BD*( 1) C 2- C 5 3.59 0.90 0.051 8. BD ( 1) C 1- H 10 21. BD*( 1) C 2- O 3 1.00 0.89 0.027 8. BD ( 1) C 1- H 10 22. BD*( 2) C 2- O 3 12.99 0.41 0.065 9. BD ( 1) C 1- H 11 21. BD*( 1) C 2- O 3 3.92 0.89 0.053 9. BD ( 1) C 1- H 11 22. BD*( 2) C 2- O 3 5.27 0.41 0.042 11. BD ( 2) C 2- O 3 19. BD*( 1) C 1- H 10 1.00 0.89 0.027 11. BD ( 2) C 2- O 3 20. BD*( 1) C 1- H 11 0.61 0.91 0.021 11. BD ( 2) C 2- O 3 26. BD*( 1) C 5- H 7 1.04 0.90 0.027 11. BD ( 2) C 2- O 3 27. BD*( 1) C 5- H 8 0.60 0.92 0.021 12. BD ( 1) C 2- C 5 18. BD*( 1) C 1- H 9 1.01 1.07 0.029 12. BD ( 1) C 2- C 5 24. BD*( 1) O 3- H 4 3.27 0.98 0.051 12. BD ( 1) C 2- C 5 28. RY ( 1) C 1 1.33 1.33 0.038 12. BD ( 1) C 2- C 5 48. RY ( 1) O 3 1.22 1.80 0.042 13. BD ( 1) O 3- H 4 17. BD*( 1) C 1- C 2 0.62 1.14 0.024 13. BD ( 1) O 3- H 4 23. BD*( 1) C 2- C 5 4.80 1.16 0.067 13. BD ( 1) O 3- H 4 38. RY ( 1) C 2 2.72 1.50 0.057 13. BD ( 1) O 3- H 4 40. RY ( 3) C 2 0.95 2.41 0.043 14. BD ( 1) C 5- H 6 17. BD*( 1) C 1- C 2 3.78 0.87 0.051 14. BD ( 1) C 5- H 6 21. BD*( 1) C 2- O 3 1.62 0.88 0.034 14. BD ( 1) C 5- H 6 22. BD*( 2) C 2- O 3 0.97 0.40 0.018 15. BD ( 1) C 5- H 7 21. BD*( 1) C 2- O 3 0.58 0.88 0.020 15. BD ( 1) C 5- H 7 22. BD*( 2) C 2- O 3 13.63 0.40 0.066 16. BD ( 1) C 5- H 8 21. BD*( 1) C 2- O 3 3.35 0.88 0.048 16. BD ( 1) C 5- H 8 22. BD*( 2) C 2- O 3 4.89 0.40 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H7O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.41858 2. CR ( 1) C 2 2.00000 -10.56762 3. CR ( 1) O 3 2.00000 -19.47929 4. CR ( 1) C 5 1.99999 -10.40515 5. LP ( 1) O 3 1.97484 -0.75815 17(v),38(v),23(v),40(v) 6. BD ( 1) C 1- C 2 1.99272 -0.83900 59(v),25(v),48(v) 7. BD ( 1) C 1- H 9 1.98174 -0.70358 23(v),21(v),22(v) 8. BD ( 1) C 1- H 10 1.93281 -0.69368 22(v),21(v) 9. BD ( 1) C 1- H 11 1.95918 -0.69529 22(v),21(v) 10. BD ( 1) C 2- O 3 1.99704 -1.16305 11. BD ( 2) C 2- O 3 1.99235 -0.67044 26(v),19(v),20(v),27(v) 12. BD ( 1) C 2- C 5 1.98293 -0.82688 24(v),28(v),48(v),18(v) 13. BD ( 1) O 3- H 4 1.98624 -0.96090 23(v),38(v),40(v),17(v) 14. BD ( 1) C 5- H 6 1.97999 -0.68295 17(v),21(v),22(v) 15. BD ( 1) C 5- H 7 1.92655 -0.68162 22(v),21(v) 16. BD ( 1) C 5- H 8 1.96044 -0.68527 22(v),21(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.02284 0.18307 18. BD*( 1) C 1- H 9 0.00452 0.23993 19. BD*( 1) C 1- H 10 0.00416 0.22351 20. BD*( 1) C 1- H 11 0.00459 0.24305 21. BD*( 1) C 2- O 3 0.02692 0.19363 22. BD*( 2) C 2- O 3 0.19522 -0.28488 23. BD*( 1) C 2- C 5 0.01923 0.19562 24. BD*( 1) O 3- H 4 0.01312 0.15771 25. BD*( 1) C 5- H 6 0.00408 0.27068 26. BD*( 1) C 5- H 7 0.00398 0.23029 27. BD*( 1) C 5- H 8 0.00390 0.25226 28. RY ( 1) C 1 0.00266 0.50455 29. RY ( 2) C 1 0.00023 0.86275 30. RY ( 3) C 1 0.00013 1.39247 31. RY ( 4) C 1 0.00010 1.73718 32. RY ( 5) C 1 0.00003 1.24328 33. RY ( 6) C 1 0.00001 1.62947 34. RY ( 7) C 1 0.00000 2.47078 35. RY ( 8) C 1 0.00000 1.51999 36. RY ( 9) C 1 0.00000 2.11572 37. RY (10) C 1 0.00000 1.81816 38. RY ( 1) C 2 0.00861 0.53417 39. RY ( 2) C 2 0.00278 1.47940 40. RY ( 3) C 2 0.00191 1.45170 41. RY ( 4) C 2 0.00125 1.82809 42. RY ( 5) C 2 0.00098 1.46226 43. RY ( 6) C 2 0.00065 1.61793 44. RY ( 7) C 2 0.00031 1.81170 45. RY ( 8) C 2 0.00001 2.51655 46. RY ( 9) C 2 0.00000 1.01380 47. RY (10) C 2 0.00000 1.88242 48. RY ( 1) O 3 0.00259 0.97764 49. RY ( 2) O 3 0.00031 0.74455 50. RY ( 3) O 3 0.00011 1.48779 51. RY ( 4) O 3 0.00008 1.27905 52. RY ( 5) O 3 0.00003 1.87932 53. RY ( 6) O 3 0.00002 1.71278 54. RY ( 7) O 3 0.00000 2.16397 55. RY ( 8) O 3 0.00000 2.53499 56. RY ( 9) O 3 0.00000 1.61904 57. RY (10) O 3 0.00000 2.17183 58. RY ( 1) H 4 0.00143 0.43393 59. RY ( 1) C 5 0.00304 0.51703 60. RY ( 2) C 5 0.00034 0.80062 61. RY ( 3) C 5 0.00031 0.90640 62. RY ( 4) C 5 0.00011 1.36221 63. RY ( 5) C 5 0.00002 1.88253 64. RY ( 6) C 5 0.00001 1.79678 65. RY ( 7) C 5 0.00001 1.81391 66. RY ( 8) C 5 0.00000 1.70921 67. RY ( 9) C 5 0.00000 2.39904 68. RY (10) C 5 0.00000 2.22282 69. RY ( 1) H 6 0.00071 0.46449 70. RY ( 1) H 7 0.00029 0.47273 71. RY ( 1) H 8 0.00029 0.46718 72. RY ( 1) H 9 0.00057 0.45652 73. RY ( 1) H 10 0.00030 0.46060 74. RY ( 1) H 11 0.00035 0.45682 ------------------------------- Total Lewis 31.66684 ( 98.9589%) Valence non-Lewis 0.30255 ( 0.9455%) Rydberg non-Lewis 0.03062 ( 0.0957%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 1 END BOND S 1 2 S 1 9 S 1 10 S 1 11 D 2 3 S 2 5 S 3 4 S 5 6 S 5 7 S 5 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06719915 1 6 -1 15 0 2.000 1.140 2 12/16 0.06458759 12 43 0 0 0 0.167 0.076 QPNRT(12/16): D(0)=0.06719915; D(w)=0.06458759; dbmax=0.167; dbrms=0.076 Timing(sec): search=0.18; Gram matrix=0.01; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 1 0 0 0 0 0 0 3. O 0 2 1 1 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 5. C 0 1 0 0 0 1 1 1 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 74.21 2 7.35 ( C 2- O 3), C 2- C 5, ( C 5- H 7), O 3 3 6.50 C 1- C 2, ( C 1- H 10), ( C 2- O 3), O 3 4 2.22 ( C 1- C 2), C 2- C 5, ( C 5- H 6), C 1 5 1.47 C 1- C 2, ( C 1- H 11), ( C 2- O 3), O 3 6 1.45 ( C 2- O 3), C 2- C 5, ( C 5- H 7), H 7 7 1.33 C 2- O 3, ( C 2- C 5), ( O 3- H 4), C 5 8 1.26 ( C 2- O 3), C 2- C 5, ( C 5- H 8), O 3 9 1.20 C 2- O 3, ( C 2- C 5), ( O 3- H 4), H 4 10 1.19 C 1- C 2, ( C 1- H 10), ( C 2- O 3), H 10 11 1.07 C 1- C 2, ( C 1- H 9), ( C 2- C 5), C 5 12 0.75 C 1- C 2, ( C 1- H 9), ( C 2- C 5), H 9 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 0.0222 1.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9818 c --- 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7041 i --- 0.1173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2777 2. C t 1.0876 0.0000 1.8332 0.0000 1.0792 0.0000 0.0000 0.0000 0.0000 c 0.9703 --- 0.9466 0.0000 0.9432 0.0000 0.0000 0.0000 0.0000 i 0.1173 --- 0.8865 0.0000 0.1360 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.8332 1.1658 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9466 --- 0.4318 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.8865 --- 0.5429 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9747 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.4318 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5429 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 1.0792 0.0000 0.0000 0.0240 0.9778 0.9120 0.9874 0.0000 c 0.0000 0.9432 0.0000 0.0000 --- 0.6800 0.6345 0.6954 0.0000 i 0.0000 0.1360 0.0000 0.0000 --- 0.2978 0.2775 0.2920 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9778 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6800 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2978 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9120 0.0000 0.0145 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6345 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2775 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9874 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6954 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2920 0.0000 0.0000 --- 0.0000 9. H t 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 c 0.7041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9231 0.9853 c 0.6367 0.6826 i 0.2864 0.3027 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0119 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0000 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9778 2.9936 0.9842 8.0000 2. C 4.0000 2.8601 1.1399 8.0000 3. O 2.8078 1.3785 1.4294 7.9473 4. H 0.9747 0.4318 0.5429 1.9734 5. C 3.9565 2.9531 1.0033 7.9610 6. H 0.9778 0.6800 0.2978 1.9556 7. H 0.9120 0.6345 0.2775 1.8531 8. H 0.9874 0.6954 0.2920 1.9748 9. H 0.9818 0.7041 0.2777 1.9786 10. H 0.9231 0.6367 0.2864 1.8700 11. H 0.9853 0.6826 0.3027 1.9706 $NRTSTR STR ! Wgt=74.21%; rhoNL=0.33316; D(0)=0.06720 LONE 3 1 END BOND S 1 2 S 1 9 S 1 10 S 1 11 D 2 3 S 2 5 S 3 4 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=7.35%; rhoNL=1.25992; D(0)=0.13054 LONE 3 2 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 D 2 5 S 3 4 S 5 6 S 5 8 END END STR ! Wgt=6.50%; rhoNL=1.26518; D(0)=0.13081 LONE 3 2 END BOND D 1 2 S 1 9 S 1 11 S 2 3 S 2 5 S 3 4 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=2.22%; rhoNL=2.00822; D(0)=0.16478 LONE 1 1 3 1 END BOND S 1 9 S 1 10 S 1 11 D 2 3 D 2 5 S 3 4 S 5 7 S 5 8 END END STR ! Wgt=1.47%; rhoNL=1.32131; D(0)=0.13368 LONE 3 2 END BOND D 1 2 S 1 9 S 1 10 S 2 3 S 2 5 S 3 4 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.45%; rhoNL=2.22366; D(0)=0.17339 LONE 3 1 7 1 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 D 2 5 S 3 4 S 5 6 S 5 8 END END STR ! Wgt=1.33%; rhoNL=1.77989; D(0)=0.15513 LONE 3 1 5 1 END BOND S 1 2 S 1 9 S 1 10 S 1 11 T 2 3 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.26%; rhoNL=1.33404; D(0)=0.13432 LONE 3 2 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 D 2 5 S 3 4 S 5 6 S 5 7 END END STR ! Wgt=1.20%; rhoNL=2.29099; D(0)=0.17599 LONE 3 1 4 1 END BOND S 1 2 S 1 9 S 1 10 S 1 11 T 2 3 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.19%; rhoNL=2.23216; D(0)=0.17372 LONE 3 1 10 1 END BOND D 1 2 S 1 9 S 1 11 S 2 3 S 2 5 S 3 4 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.07%; rhoNL=2.03243; D(0)=0.16577 LONE 3 1 5 1 END BOND D 1 2 S 1 10 S 1 11 D 2 3 S 3 4 S 5 6 S 5 7 S 5 8 END END $END NBO analysis completed in 0.51 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51884430 words (395.85 MB) Maximum scratch memory used by G16NBO was 16952 words (0.13 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556435/Gau-3839.EUF" Read unf file /scratch/webmo-13362/556435/Gau-3839.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H7O(+1) protonated acetone NAtoms= 11 NBasis= 74 NBsUse= 74 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= 11 LenBuf= 4000 NRI=1 N= 11 Recovered energy= -193.479333028 dipole= -0.617930141747 -0.136947252948 0.029341352569 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C3H7O1(1+)\BESSELMAN\27-Dec-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C3H7O(+1) protonated acetone\\1,1\C\C,1,1.478232059\O,2,1.28143540 4,1,121.6241165\H,3,0.982685984,2,114.3548785,1,1.99895187,0\C,2,1.473 807959,3,115.5266803,4,-178.1899732,0\H,5,1.091548059,2,111.7987862,3, -17.12434233,0\H,5,1.10331286,2,107.3161555,3,101.8424737,0\H,5,1.0951 39218,2,110.85515,3,-142.4894953,0\H,1,1.093798394,2,113.4130705,3,-15 .53645437,0\H,1,1.10248131,2,107.5877299,3,104.7619759,0\H,1,1.0958590 95,2,110.4062381,3,-139.9250548,0\\Version=ES64L-G16RevC.01\State=1-A\ HF=-193.479333\RMSD=1.090e-09\Dipole=0.2200341,0.0269809,-0.5935572\Qu adrupole=3.3637679,-3.0160915,-0.3476764,-0.0508982,-1.5807134,0.24638 53\PG=C01 [X(C3H7O1)]\\@ The archive entry for this job was punched. You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 50.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 27 05:22:15 2020.