Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112134/Gau-6335.inp" -scrdir="/scratch/webmo-13362/112134/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------------- C3H7O(+1) protonated acetone C1 ------------------------------- 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 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 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 1.4783 B2 1.47375 B3 1.0915 B4 1.09526 B5 1.10328 B6 1.28145 B7 0.98268 B8 1.09382 B9 1.09574 B10 1.10253 A1 122.84896 A2 111.8098 A3 110.83779 A4 107.33128 A5 121.6195 A6 114.35523 A7 113.40164 A8 110.41854 A9 107.57541 D1 -163.02744 D2 -37.68494 D3 77.94063 D4 -179.77902 D5 -2.01347 D6 -164.34986 D7 -39.94049 D8 75.39877 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 1.478304 3 6 0 1.238102 0.000000 2.277705 4 1 0 1.053043 -0.295818 3.311929 5 1 0 2.004824 -0.625761 1.808489 6 1 0 1.633568 1.029950 2.271126 7 8 0 -1.091209 -0.004209 2.150138 8 1 0 -1.905468 0.024104 1.600743 9 1 0 -0.966634 0.270801 -0.434439 10 1 0 0.787331 0.659257 -0.382277 11 1 0 0.264962 -1.017115 -0.332920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478304 0.000000 3 C 2.592458 1.473750 0.000000 4 H 3.487877 2.135085 1.091502 0.000000 5 H 2.771558 2.126010 1.095264 1.809719 0.000000 6 H 2.981167 2.087560 1.103283 1.782679 1.758762 7 O 2.411192 1.281451 2.332806 2.456138 3.176236 8 H 2.488728 1.909550 3.215726 3.432681 3.969367 9 H 1.093824 2.160162 3.505698 4.293650 3.829375 10 H 1.095740 2.125152 2.777286 3.824909 2.816561 11 H 1.102526 2.094101 2.965954 3.798193 2.786739 6 7 8 9 10 6 H 0.000000 7 O 2.916939 0.000000 8 H 3.739775 0.982677 0.000000 9 H 3.828503 2.602150 2.254825 0.000000 10 H 2.809639 3.222146 3.403962 1.797224 0.000000 11 H 3.583938 3.005121 3.087711 1.784899 1.756567 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 1.236919 -0.742350 0.005903 2 6 0 -0.004827 0.059778 -0.000380 3 6 0 -1.348094 -0.546462 -0.007187 4 1 0 -2.114912 0.170159 -0.306887 5 1 0 -1.366811 -1.445094 -0.633057 6 1 0 -1.562360 -0.882226 1.021689 7 8 0 0.022950 1.340921 -0.004439 8 1 0 0.926099 1.726790 0.028451 9 1 0 2.124957 -0.166115 0.281209 10 1 0 1.127485 -1.611129 0.664608 11 1 0 1.377949 -1.145551 -1.010514 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7683583 8.3104288 4.7526833 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 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 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 **** 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 128.2487363364 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782340. 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) = -193.479327351 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -- -19.47935 -10.56766 -10.41861 -10.40519 -1.37008 Alpha occ. eigenvalues -- -1.03241 -0.95064 -0.87496 -0.74779 -0.71117 Alpha occ. eigenvalues -- -0.70781 -0.63087 -0.62069 -0.61099 -0.60824 Alpha occ. eigenvalues -- -0.59685 Alpha virt. eigenvalues -- -0.29834 -0.15810 -0.08456 -0.07193 -0.04299 Alpha virt. eigenvalues -- -0.03763 -0.02789 -0.00463 -0.00241 0.06319 Alpha virt. eigenvalues -- 0.12561 0.28277 0.30645 0.33355 0.34505 Alpha virt. eigenvalues -- 0.36299 0.40805 0.46064 0.48485 0.52411 Alpha virt. eigenvalues -- 0.54272 0.59587 0.63918 0.66169 0.69106 Alpha virt. eigenvalues -- 0.70213 0.72006 0.72310 0.75006 0.77352 Alpha virt. eigenvalues -- 0.90927 1.11856 1.13246 1.13824 1.18329 Alpha virt. eigenvalues -- 1.27639 1.46035 1.53149 1.54465 1.60548 Alpha virt. eigenvalues -- 1.69284 1.72367 1.84535 1.88623 1.92184 Alpha virt. eigenvalues -- 2.00061 2.06715 2.12095 2.17302 2.24103 Alpha virt. eigenvalues -- 2.25662 2.47594 2.63417 2.65771 3.63463 Alpha virt. eigenvalues -- 3.84218 4.03894 4.21156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.47935 -10.56766 -10.41861 -10.40519 -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 0.00009 -0.01414 4 2PY -0.00005 -0.00021 0.00021 0.00006 0.01621 5 2PZ 0.00000 -0.00003 -0.00010 0.00003 -0.00012 6 3S -0.00140 0.00396 -0.01826 0.00133 -0.00218 7 3PX 0.00069 -0.00227 0.00159 -0.00048 0.00770 8 3PY 0.00020 0.00053 -0.00084 0.00037 0.00993 9 3PZ -0.00002 0.00017 0.00029 -0.00020 -0.00153 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 -0.00002 0.00001 -0.00001 0.00023 15 4YZ 0.00002 -0.00003 -0.00001 -0.00001 0.00029 16 2 C 1S 0.00000 0.99297 -0.00117 -0.00112 -0.09220 17 2S 0.00041 0.04835 -0.00023 -0.00024 0.18155 18 2PX -0.00009 0.00010 -0.00029 0.00029 0.01036 19 2PY 0.00032 0.00145 0.00007 0.00002 0.14806 20 2PZ -0.00001 0.00000 -0.00002 0.00002 -0.00020 21 3S -0.00193 -0.01108 0.00406 0.00409 0.04279 22 3PX 0.00088 0.00003 0.00352 -0.00325 0.00659 23 3PY -0.00298 0.00420 -0.00157 -0.00117 -0.03606 24 3PZ 0.00007 0.00000 0.00001 -0.00001 0.00057 25 4XX -0.00002 -0.00906 -0.00046 -0.00051 -0.01516 26 4YY -0.00029 -0.00804 -0.00031 -0.00028 0.02205 27 4ZZ -0.00005 -0.00943 -0.00013 -0.00013 -0.01615 28 4XY -0.00006 -0.00001 0.00021 -0.00015 0.00360 29 4XZ -0.00001 -0.00001 0.00000 0.00000 -0.00004 30 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.00003 31 3 C 1S 0.00001 0.00085 -0.00037 0.99286 -0.01243 32 2S 0.00011 -0.00025 -0.00030 0.05049 0.02204 33 2PX 0.00005 -0.00025 -0.00007 0.00053 0.01672 34 2PY 0.00002 -0.00017 0.00008 0.00010 0.01386 35 2PZ 0.00003 0.00004 -0.00003 0.00013 0.00032 36 3S 0.00018 0.00378 0.00164 -0.01805 0.01005 37 3PX -0.00040 0.00221 0.00065 -0.00168 -0.00381 38 3PY 0.00050 0.00009 0.00038 -0.00053 0.01314 39 3PZ -0.00018 -0.00021 0.00022 -0.00036 0.00001 40 4XX -0.00005 -0.00025 -0.00003 -0.00923 0.00322 41 4YY -0.00004 -0.00029 0.00001 -0.00925 0.00201 42 4ZZ 0.00002 -0.00009 -0.00012 -0.00927 -0.00093 43 4XY -0.00001 -0.00020 0.00007 -0.00001 0.00425 44 4XZ 0.00000 -0.00001 -0.00001 0.00001 0.00017 45 4YZ -0.00001 0.00003 0.00001 0.00001 -0.00031 46 4 H 1S 0.00004 -0.00007 -0.00004 -0.00001 0.00421 47 2S -0.00047 0.00031 0.00014 0.00251 -0.00362 48 5 H 1S 0.00001 -0.00015 -0.00010 0.00000 0.00313 49 2S 0.00002 -0.00016 0.00009 0.00262 0.00198 50 6 H 1S 0.00000 -0.00016 -0.00005 0.00003 0.00327 51 2S 0.00014 0.00040 -0.00029 0.00283 0.00018 52 7 O 1S 0.99268 -0.00004 -0.00004 -0.00004 -0.20176 53 2S 0.02571 0.00055 -0.00020 -0.00023 0.44944 54 2PX 0.00090 -0.00002 0.00001 0.00002 0.07534 55 2PY -0.00065 0.00013 0.00004 0.00005 -0.10579 56 2PZ 0.00004 0.00000 0.00001 -0.00001 0.00333 57 3S 0.01389 -0.00306 0.00068 0.00070 0.42646 58 3PX -0.00040 0.00016 -0.00043 0.00015 0.03901 59 3PY -0.00117 0.00232 -0.00031 -0.00043 -0.04696 60 3PZ -0.00002 -0.00001 -0.00003 0.00004 0.00158 61 4XX -0.00831 0.00035 -0.00008 -0.00007 0.00940 62 4YY -0.00808 -0.00074 0.00001 0.00001 0.00909 63 4ZZ -0.00825 0.00058 -0.00020 -0.00023 -0.00953 64 4XY 0.00002 -0.00007 0.00006 0.00000 0.00498 65 4XZ 0.00000 -0.00001 -0.00001 -0.00001 0.00081 66 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00010 67 8 H 1S 0.00046 0.00011 -0.00001 -0.00002 0.10349 68 2S -0.00100 -0.00024 0.00009 0.00019 -0.01153 69 9 H 1S -0.00003 -0.00008 -0.00002 -0.00003 0.00444 70 2S 0.00000 0.00038 0.00253 0.00012 0.00074 71 10 H 1S 0.00007 -0.00015 0.00002 -0.00010 0.00369 72 2S 0.00017 -0.00010 0.00262 0.00008 0.00292 73 11 H 1S 0.00003 -0.00017 0.00004 -0.00005 0.00372 74 2S 0.00010 0.00039 0.00280 -0.00029 -0.00016 6 7 8 9 10 O O O O O Eigenvalues -- -1.03241 -0.95064 -0.87496 -0.74779 -0.71117 1 1 C 1S -0.10900 -0.14890 -0.01643 0.07017 0.00790 2 2S 0.20786 0.28454 0.02920 -0.13636 -0.01616 3 2PX -0.06710 -0.00997 0.00426 -0.22989 -0.15024 4 2PY 0.02442 0.02095 -0.03500 0.17066 -0.11909 5 2PZ -0.00395 -0.00601 0.00120 0.00850 -0.07885 6 3S 0.16658 0.29205 0.05050 -0.21783 -0.00996 7 3PX -0.00465 -0.01033 -0.01661 -0.06212 -0.06015 8 3PY 0.00053 0.01218 -0.00731 0.05759 -0.06164 9 3PZ -0.00280 -0.00518 -0.00206 0.00236 -0.03355 10 4XX 0.00427 -0.00275 0.00012 0.01024 0.00157 11 4YY -0.00077 0.00101 -0.00260 -0.00202 -0.00651 12 4ZZ -0.00148 0.00014 0.00084 -0.01144 0.00543 13 4XY -0.00318 0.00221 0.00418 -0.01636 -0.00565 14 4XZ 0.00027 0.00064 -0.00041 0.00003 -0.00038 15 4YZ -0.00034 0.00028 -0.00046 0.00034 -0.00373 16 2 C 1S -0.13528 0.01133 0.06241 -0.08953 -0.03872 17 2S 0.28599 -0.02636 -0.14532 0.20725 0.08552 18 2PX -0.02046 0.23926 -0.03254 0.16296 -0.16412 19 2PY -0.10760 -0.07574 -0.23467 -0.13119 -0.23473 20 2PZ -0.00035 -0.00055 0.00429 0.01197 -0.11595 21 3S 0.18813 -0.02852 -0.11896 0.20234 0.13476 22 3PX 0.00462 0.03988 -0.01202 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48 49 50 V V V V V Eigenvalues -- 0.77352 0.90927 1.11856 1.13246 1.13824 1 1 C 1S 0.01780 -0.05841 -0.00390 -0.02949 0.01258 2 2S -0.72144 -1.04695 0.07047 -0.30837 0.14549 3 2PX -0.41287 -0.03040 -0.08599 -0.08770 -0.00937 4 2PY 0.12782 -0.11687 0.00597 -0.02410 0.00097 5 2PZ -0.09954 -0.08200 -0.14128 0.06119 0.01738 6 3S 2.22588 2.45483 0.54752 2.10341 -0.62263 7 3PX 0.68358 0.09253 -0.26144 -0.55967 0.03809 8 3PY 0.04613 0.11666 0.22191 0.47888 -0.28337 9 3PZ 0.35620 0.12830 0.18917 0.15185 0.23681 10 4XX -0.03551 -0.03174 0.05203 -0.02938 -0.04126 11 4YY -0.00224 -0.00084 0.12246 -0.00875 0.00224 12 4ZZ -0.03046 -0.12898 -0.16312 0.00837 0.06085 13 4XY 0.02410 0.00709 0.03851 -0.09670 -0.03807 14 4XZ 0.01564 -0.02416 -0.33302 0.26892 0.16864 15 4YZ 0.00169 0.01028 0.06093 -0.03774 -0.07025 16 2 C 1S -0.01063 0.02611 0.03001 0.04429 0.00699 17 2S -0.04290 0.46633 0.35001 0.54911 0.11164 18 2PX 0.12153 -0.10122 0.02383 0.06837 -0.04664 19 2PY -0.09274 0.02474 -0.05574 -0.09786 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0.20045 0.03136 0.31151 74 2S -0.02304 -0.07382 0.01764 -0.07776 -0.12778 66 67 68 69 70 V V V V V Eigenvalues -- 2.24103 2.25662 2.47594 2.63417 2.65771 1 1 C 1S 0.03731 -0.00446 -0.03582 -0.00174 -0.03848 2 2S 0.13166 0.00248 0.15483 0.08433 0.27770 3 2PX 0.09555 -0.01860 -0.16579 -0.00980 -0.26754 4 2PY -0.07662 0.00046 0.13938 -0.01722 0.14787 5 2PZ -0.01796 0.02943 -0.01471 -0.00849 -0.00202 6 3S -1.44471 0.07316 0.56139 -0.47912 0.05321 7 3PX 0.54697 -0.18105 -0.12830 0.31431 -0.21955 8 3PY -0.38743 -0.08274 0.39243 0.04313 0.07125 9 3PZ -0.07936 0.03702 0.08169 0.04262 -0.03732 10 4XX -0.54299 -0.04563 -0.19708 0.19985 0.38004 11 4YY 0.17032 0.00347 0.22858 -0.19916 -0.23339 12 4ZZ 0.44149 0.02783 -0.18458 -0.05741 -0.27786 13 4XY -0.06717 -0.11604 -0.46923 0.10930 -0.38085 14 4XZ -0.15080 -0.31227 -0.03514 0.02824 0.01113 15 4YZ 0.02091 -0.04769 -0.05873 0.04244 0.02862 16 2 C 1S -0.09728 0.00495 0.07911 -0.01426 0.03207 17 2S -0.22029 0.01465 -0.63234 -0.93017 0.10224 18 2PX 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0.17353 0.31636 0.09864 0.03039 39 3PZ 0.10402 0.04062 -0.05312 -0.06143 -0.06344 40 4XX -0.62493 0.05325 0.18738 -0.18031 -0.49626 41 4YY 0.13898 -0.03122 -0.06443 0.01741 0.34318 42 4ZZ 0.55680 -0.01416 -0.29903 0.14809 0.17012 43 4XY 0.16896 -0.15232 0.59285 -0.26830 0.02492 44 4XZ -0.16569 0.20200 -0.01673 0.00613 -0.02489 45 4YZ 0.01125 -0.24664 0.03982 -0.01756 0.06346 46 4 H 1S 0.32776 -0.20748 0.17180 -0.05970 0.04790 47 2S -0.06289 -0.02961 -0.10284 -0.05021 -0.12182 48 5 H 1S -0.09042 0.19706 0.02645 -0.00631 -0.15248 49 2S 0.07177 -0.01107 0.05352 0.00582 0.01873 50 6 H 1S -0.26518 -0.02913 0.06176 -0.02703 -0.05393 51 2S 0.08324 -0.02451 0.08486 0.07971 0.03853 52 7 O 1S 0.02294 -0.00342 -0.03011 -0.04465 -0.00148 53 2S -0.24469 -0.01652 -0.86969 -0.53795 -0.01940 54 2PX 0.07946 -0.02360 -0.00882 0.07675 -0.02226 55 2PY 0.25817 -0.01290 0.16043 -0.20959 0.05513 56 2PZ 0.00313 0.01595 -0.00237 0.00378 0.00416 57 3S 0.04754 0.10500 2.55064 2.40936 0.00118 58 3PX -0.47237 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66 67 68 69 70 66 4YZ 0.00142 67 8 H 1S 0.00000 0.18157 68 2S 0.00000 0.03901 0.03125 69 9 H 1S 0.00000 0.00000 0.00114 0.20811 70 2S 0.00000 0.00086 0.00428 0.08258 0.08552 71 10 H 1S 0.00000 0.00000 -0.00001 -0.00037 -0.00451 72 2S 0.00000 0.00003 -0.00002 -0.00407 -0.00863 73 11 H 1S 0.00000 0.00000 -0.00001 -0.00031 -0.00395 74 2S -0.00001 0.00004 0.00004 -0.00409 -0.00770 71 72 73 74 71 10 H 1S 0.20330 72 2S 0.07518 0.07263 73 11 H 1S -0.00021 -0.00356 0.20151 74 2S -0.00372 -0.00765 0.07493 0.07210 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.67659 3 2PX 0.69783 4 2PY 0.73828 5 2PZ 0.74032 6 3S 0.68377 7 3PX 0.24678 8 3PY 0.35381 9 3PZ 0.40359 10 4XX 0.00039 11 4YY 0.00199 12 4ZZ 0.00624 13 4XY 0.01026 14 4XZ 0.00172 15 4YZ 0.00635 16 2 C 1S 1.99221 17 2S 0.76730 18 2PX 0.84225 19 2PY 0.69311 20 2PZ 0.35187 21 3S 0.42049 22 3PX 0.15443 23 3PY 0.05235 24 3PZ 0.20775 25 4XX 0.00379 26 4YY 0.01352 27 4ZZ -0.02697 28 4XY 0.02351 29 4XZ 0.00641 30 4YZ 0.01743 31 3 C 1S 1.99182 32 2S 0.67825 33 2PX 0.68884 34 2PY 0.75424 35 2PZ 0.73524 36 3S 0.68133 37 3PX 0.22868 38 3PY 0.37104 39 3PZ 0.38865 40 4XX -0.00079 41 4YY 0.00462 42 4ZZ 0.00652 43 4XY 0.00869 44 4XZ 0.00149 45 4YZ 0.00641 46 4 H 1S 0.51033 47 2S 0.22879 48 5 H 1S 0.50778 49 2S 0.23967 50 6 H 1S 0.49901 51 2S 0.23201 52 7 O 1S 1.99229 53 2S 0.92177 54 2PX 1.01236 55 2PY 0.92638 56 2PZ 0.99163 57 3S 0.93940 58 3PX 0.55047 59 3PY 0.41603 60 3PZ 0.62763 61 4XX 0.01833 62 4YY 0.01078 63 4ZZ -0.00764 64 4XY 0.00838 65 4XZ 0.00111 66 4YZ 0.00629 67 8 H 1S 0.44449 68 2S 0.07183 69 9 H 1S 0.51553 70 2S 0.25397 71 10 H 1S 0.50520 72 2S 0.22877 73 11 H 1S 0.49846 74 2S 0.22468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247718 0.366316 -0.071021 0.003766 -0.000225 -0.000840 2 C 0.366316 4.514604 0.373316 -0.022954 -0.027545 -0.016274 3 C -0.071021 0.373316 5.219664 0.363462 0.367057 0.348421 4 H 0.003766 -0.022954 0.363462 0.425507 -0.016507 -0.013698 5 H -0.000225 -0.027545 0.367057 -0.016507 0.440106 -0.017389 6 H -0.000840 -0.016274 0.348421 -0.013698 -0.017389 0.431079 7 O -0.053826 0.417845 -0.064350 -0.000093 0.001851 -0.000411 8 H -0.005080 -0.021065 0.006699 -0.000144 -0.000183 -0.000223 9 H 0.362273 -0.024914 0.003723 -0.000106 0.000106 -0.000157 10 H 0.361894 -0.023034 -0.000517 0.000049 -0.000100 0.000307 11 H 0.348787 -0.016845 -0.001425 -0.000165 0.000277 0.000197 7 8 9 10 11 1 C -0.053826 -0.005080 0.362273 0.361894 0.348787 2 C 0.417845 -0.021065 -0.024914 -0.023034 -0.016845 3 C -0.064350 0.006699 0.003723 -0.000517 -0.001425 4 H -0.000093 -0.000144 -0.000106 0.000049 -0.000165 5 H 0.001851 -0.000183 0.000106 -0.000100 0.000277 6 H -0.000411 -0.000223 -0.000157 0.000307 0.000197 7 O 7.876172 0.239122 -0.002863 0.001812 -0.000036 8 H 0.239122 0.290852 0.006276 -0.000004 0.000074 9 H -0.002863 0.006276 0.458799 -0.017578 -0.016053 10 H 0.001812 -0.000004 -0.017578 0.426287 -0.015141 11 H -0.000036 0.000074 -0.016053 -0.015141 0.423474 Mulliken charges: 1 1 C -0.559764 2 C 0.480546 3 C -0.545029 4 H 0.260883 5 H 0.252550 6 H 0.268987 7 O -0.415223 8 H 0.483676 9 H 0.230494 10 H 0.266025 11 H 0.276855 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213611 2 C 0.480546 3 C 0.237391 7 O 0.068452 Electronic spatial extent (au): = 289.1560 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5720 Y= -0.3492 Z= 0.0713 Tot= 1.6119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9241 YY= -16.7492 ZZ= -21.9263 XY= 3.1543 XZ= -0.3035 YZ= 0.1188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9424 YY= 1.1173 ZZ= -4.0597 XY= 3.1543 XZ= -0.3035 YZ= 0.1188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1194 YYY= 8.4601 ZZZ= 0.0789 XYY= 7.2225 XXY= 1.8372 XXZ= 0.1754 XZZ= 0.0953 YZZ= -0.7107 YYZ= 0.0792 XYZ= 0.9274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.8435 YYYY= -111.0511 ZZZZ= -30.1294 XXXY= 4.1868 XXXZ= 1.2767 YYYX= 12.8066 YYYZ= 0.3204 ZZZX= -3.2440 ZZZY= 0.2181 XXYY= -41.8231 XXZZ= -33.1283 YYZZ= -24.1405 XXYZ= -0.0553 YYXZ= 0.8483 ZZXY= 0.5555 N-N= 1.282487363364D+02 E-N=-6.986321768415D+02 KE= 1.916279573904D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.479350 29.025147 2 O -10.567656 15.887646 3 O -10.418606 15.879426 4 O -10.405192 15.879322 5 O -1.370076 2.622600 6 O -1.032412 1.637221 7 O -0.950639 1.426439 8 O -0.874964 1.896611 9 O -0.747786 1.629064 10 O -0.711175 1.523821 11 O -0.707805 1.461012 12 O -0.630868 1.179373 13 O -0.620691 1.370550 14 O -0.610990 1.329865 15 O -0.608235 1.425566 16 O -0.596849 1.640315 17 V -0.298337 1.807835 18 V -0.158099 1.277361 19 V -0.084563 1.006881 20 V -0.071934 1.185296 21 V -0.042991 0.980457 22 V -0.037625 1.101833 23 V -0.027888 1.052921 24 V -0.004626 1.845428 25 V -0.002410 1.153964 26 V 0.063193 1.584143 27 V 0.125606 1.946685 28 V 0.282768 1.946774 29 V 0.306446 1.906396 30 V 0.333549 2.099491 31 V 0.345055 2.424906 32 V 0.362990 1.774334 33 V 0.408048 1.927036 34 V 0.460638 1.948740 35 V 0.484855 2.273110 36 V 0.524108 2.289426 37 V 0.542716 2.660066 38 V 0.595871 2.502996 39 V 0.639178 2.648414 40 V 0.661687 2.401867 41 V 0.691060 2.590228 42 V 0.702131 2.460170 43 V 0.720064 2.997750 44 V 0.723097 2.602233 45 V 0.750061 2.722366 46 V 0.773524 2.813730 47 V 0.909267 2.394214 48 V 1.118565 2.610701 49 V 1.132460 2.595875 50 V 1.138243 2.569729 51 V 1.183291 2.512117 52 V 1.276392 2.850884 53 V 1.460352 2.831439 54 V 1.531491 3.051368 55 V 1.544645 3.213957 56 V 1.605479 3.224820 57 V 1.692836 3.158645 58 V 1.723673 3.304699 59 V 1.845354 3.517607 60 V 1.886235 3.427576 61 V 1.921841 3.487370 62 V 2.000607 3.600295 63 V 2.067145 3.691068 64 V 2.120950 3.856522 65 V 2.173018 3.767370 66 V 2.241034 4.125537 67 V 2.256618 3.801821 68 V 2.475938 4.627238 69 V 2.634173 4.873454 70 V 2.657709 4.536202 71 V 3.634625 10.742741 72 V 3.842177 10.203230 73 V 4.038941 10.307955 74 V 4.211558 10.180433 Total kinetic energy from orbitals= 1.916279573904D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112134/Gau-6336.EIn" output file "/scratch/webmo-13362/112134/Gau-6336.EOu" message file "/scratch/webmo-13362/112134/Gau-6336.EMs" fchk file "/scratch/webmo-13362/112134/Gau-6336.EFC" mat. el file "/scratch/webmo-13362/112134/Gau-6336.EUF" Writing Wrt12E file "/scratch/webmo-13362/112134/Gau-6336.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2775 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C3H7O(+1) protonated acetone C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.41859 2 C 1 s Val( 2s) 1.13917 -0.43948 3 C 1 s Ryd( 3s) 0.00033 1.07140 4 C 1 s Ryd( 4s) 0.00002 3.99350 5 C 1 px Val( 2p) 1.13072 -0.30782 6 C 1 px Ryd( 3p) 0.00173 0.38236 7 C 1 py Val( 2p) 1.23791 -0.32589 8 C 1 py Ryd( 3p) 0.00268 0.40976 9 C 1 pz Val( 2p) 1.28036 -0.33691 10 C 1 pz Ryd( 3p) 0.00016 0.40859 11 C 1 dxy Ryd( 3d) 0.00131 1.97201 12 C 1 dxz Ryd( 3d) 0.00027 1.59128 13 C 1 dyz Ryd( 3d) 0.00097 1.85194 14 C 1 dx2y2 Ryd( 3d) 0.00042 1.78658 15 C 1 dz2 Ryd( 3d) 0.00129 1.85604 16 C 2 s Cor( 1s) 2.00000 -10.56763 17 C 2 s Val( 2s) 0.90959 -0.40829 18 C 2 s Ryd( 3s) 0.00224 0.73555 19 C 2 s Ryd( 4s) 0.00023 3.84357 20 C 2 px Val( 2p) 1.07530 -0.30216 21 C 2 px Ryd( 3p) 0.00272 0.56087 22 C 2 py Val( 2p) 0.73926 -0.23810 23 C 2 py Ryd( 3p) 0.00846 0.48164 24 C 2 pz Val( 2p) 0.55132 -0.37344 25 C 2 pz Ryd( 3p) 0.00037 0.36838 26 C 2 dxy Ryd( 3d) 0.00183 2.14876 27 C 2 dxz Ryd( 3d) 0.00064 1.62146 28 C 2 dyz Ryd( 3d) 0.00217 1.76273 29 C 2 dx2y2 Ryd( 3d) 0.00231 2.11615 30 C 2 dz2 Ryd( 3d) 0.00052 1.96260 31 C 3 s Cor( 1s) 2.00000 -10.40517 32 C 3 s Val( 2s) 1.13751 -0.42517 33 C 3 s Ryd( 3s) 0.00037 1.06369 34 C 3 s Ryd( 4s) 0.00003 4.01333 35 C 3 px Val( 2p) 1.09911 -0.29275 36 C 3 px Ryd( 3p) 0.00190 0.36783 37 C 3 py Val( 2p) 1.26521 -0.31167 38 C 3 py Ryd( 3p) 0.00302 0.44642 39 C 3 pz Val( 2p) 1.26904 -0.32276 40 C 3 pz Ryd( 3p) 0.00033 0.42023 41 C 3 dxy Ryd( 3d) 0.00102 1.95697 42 C 3 dxz Ryd( 3d) 0.00018 1.61217 43 C 3 dyz Ryd( 3d) 0.00105 1.85136 44 C 3 dx2y2 Ryd( 3d) 0.00069 1.83033 45 C 3 dz2 Ryd( 3d) 0.00132 1.87904 46 H 4 s Val( 1s) 0.69190 -0.06901 47 H 4 s Ryd( 2s) 0.00064 0.46601 48 H 5 s Val( 1s) 0.69358 -0.08838 49 H 5 s Ryd( 2s) 0.00029 0.46779 50 H 6 s Val( 1s) 0.67403 -0.10044 51 H 6 s Ryd( 2s) 0.00026 0.47328 52 O 7 s Cor( 1s) 2.00000 -19.47932 53 O 7 s Val( 2s) 1.64650 -1.01011 54 O 7 s Ryd( 3s) 0.00030 1.59444 55 O 7 s Ryd( 4s) 0.00010 3.36198 56 O 7 px Val( 2p) 1.69741 -0.59932 57 O 7 px Ryd( 3p) 0.00204 1.07389 58 O 7 py Val( 2p) 1.55055 -0.60045 59 O 7 py Ryd( 3p) 0.00155 0.83918 60 O 7 pz Val( 2p) 1.63293 -0.58627 61 O 7 pz Ryd( 3p) 0.00029 0.70112 62 O 7 dxy Ryd( 3d) 0.00231 1.84508 63 O 7 dxz Ryd( 3d) 0.00106 1.45885 64 O 7 dyz Ryd( 3d) 0.00260 1.65365 65 O 7 dx2y2 Ryd( 3d) 0.00451 2.20191 66 O 7 dz2 Ryd( 3d) 0.00222 1.84468 67 H 8 s Val( 1s) 0.45031 -0.09551 68 H 8 s Ryd( 2s) 0.00128 0.44283 69 H 9 s Val( 1s) 0.71393 -0.10501 70 H 9 s Ryd( 2s) 0.00051 0.45809 71 H 10 s Val( 1s) 0.68280 -0.09286 72 H 10 s Ryd( 2s) 0.00035 0.45766 73 H 11 s Val( 1s) 0.67042 -0.10620 74 H 11 s Ryd( 2s) 0.00028 0.46122 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.79734 2.00000 4.78816 0.00918 6.79734 C 2 0.70306 2.00000 3.27546 0.02149 5.29694 C 3 -0.78077 2.00000 4.77087 0.00990 6.78077 H 4 0.30746 0.00000 0.69190 0.00064 0.69254 H 5 0.30613 0.00000 0.69358 0.00029 0.69387 H 6 0.32571 0.00000 0.67403 0.00026 0.67429 O 7 -0.54436 2.00000 6.52738 0.01699 8.54436 H 8 0.54842 0.00000 0.45031 0.00128 0.45158 H 9 0.28555 0.00000 0.71393 0.00051 0.71445 H 10 0.31685 0.00000 0.68280 0.00035 0.68315 H 11 0.32929 0.00000 0.67042 0.00028 0.67071 ==================================================================== * Total * 1.00000 7.99999 23.93884 0.06117 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 23.93884 ( 99.7452% of 24) Natural Minimal Basis 31.93883 ( 99.8088% of 32) Natural Rydberg Basis 0.06117 ( 0.1912% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.65) C 2 [core]2s( 0.91)2p( 2.37)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.14)2p( 3.63)3p( 0.01) H 4 1s( 0.69) H 5 1s( 0.69) H 6 1s( 0.67) O 7 [core]2s( 1.65)2p( 4.88)3d( 0.01) H 8 1s( 0.45) H 9 1s( 0.71) H 10 1s( 0.68) H 11 1s( 0.67) 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 31.66757 0.33243 4 11 0 1 0 1 2 2 1.63 31.31164 0.68836 4 10 0 2 0 1 3 2 1.58 31.31164 0.68836 4 10 0 2 0 1 4 2 1.54 30.87442 1.12558 4 9 0 3 0 2 5 2 1.40 30.87442 1.12558 4 9 0 3 0 2 6 2 1.90 31.66757 0.33243 4 11 0 1 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 23.66758 ( 98.615% of 24) ================== ============================= Total Lewis 31.66757 ( 98.961% of 32) ----------------------------------------------------- Valence non-Lewis 0.30310 ( 0.947% of 32) Rydberg non-Lewis 0.02932 ( 0.092% of 32) ================== ============================= Total non-Lewis 0.33243 ( 1.039% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (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 7 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. (1.97471) LP ( 1) O 7 s( 38.43%)p 1.60( 61.45%)d 0.00( 0.12%) 0.0000 0.6199 0.0055 -0.0013 -0.5994 0.0099 0.5045 0.0010 -0.0249 0.0002 0.0314 -0.0011 0.0013 -0.0039 0.0131 6. (1.99328) BD ( 1) C 1- C 2 ( 48.30%) 0.6950* C 1 s( 26.69%)p 2.74( 73.23%)d 0.00( 0.09%) 0.0000 0.5164 0.0118 0.0025 -0.7075 -0.0124 0.4807 0.0142 0.0158 0.0029 -0.0245 0.0005 -0.0004 0.0096 -0.0134 ( 51.70%) 0.7190* C 2 s( 37.59%)p 1.66( 62.36%)d 0.00( 0.05%) 0.0000 0.6130 0.0127 0.0007 0.6826 -0.0092 -0.3964 0.0032 0.0183 -0.0001 -0.0159 0.0005 -0.0005 0.0124 -0.0103 7. (1.98144) BD ( 1) C 1- H 9 ( 64.11%) 0.8007* C 1 s( 25.63%)p 2.90( 74.29%)d 0.00( 0.08%) 0.0000 0.5062 -0.0018 -0.0008 0.6896 0.0085 0.4656 -0.0251 0.2233 0.0011 0.0216 0.0081 0.0092 0.0026 -0.0134 ( 35.89%) 0.5990* H 9 s(100.00%) 1.0000 0.0005 8. (1.95944) BD ( 1) C 1- H 10 ( 65.31%) 0.8081* C 1 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.08%) 0.0000 0.4964 -0.0022 -0.0008 -0.0842 0.0206 -0.6739 0.0022 0.5396 -0.0027 0.0074 -0.0101 -0.0216 -0.0121 0.0010 ( 34.69%) 0.5890* H 10 s(100.00%) 1.0000 0.0005 9. (1.93282) BD ( 1) C 1- H 11 ( 65.45%) 0.8090* C 1 s( 23.03%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0000 0.4798 -0.0051 -0.0006 0.1201 0.0170 -0.3107 -0.0061 -0.8109 0.0077 -0.0015 0.0035 0.0126 -0.0022 0.0260 ( 34.55%) 0.5878* H 11 s(100.00%) 1.0000 0.0002 10. (1.98356) BD ( 1) C 2- C 3 ( 52.21%) 0.7226* C 2 s( 36.69%)p 1.72( 63.26%)d 0.00( 0.05%) 0.0000 0.6057 0.0070 -0.0005 -0.7285 0.0075 -0.3182 0.0182 -0.0179 -0.0002 0.0111 0.0004 0.0005 0.0165 -0.0094 ( 47.79%) 0.6913* C 3 s( 26.60%)p 2.76( 73.31%)d 0.00( 0.09%) 0.0000 0.5155 0.0141 0.0025 0.7776 0.0181 0.3574 0.0118 -0.0161 -0.0030 0.0200 0.0008 0.0004 0.0172 -0.0134 11. (1.99721) BD ( 1) C 2- O 7 ( 31.25%) 0.5590* C 2 s( 25.68%)p 2.89( 74.09%)d 0.01( 0.23%) 0.0000 0.5053 -0.0383 0.0012 0.0456 -0.0036 0.8581 0.0494 -0.0043 -0.0003 0.0053 -0.0006 -0.0003 -0.0426 -0.0216 ( 68.75%) 0.8292* O 7 s( 39.96%)p 1.50( 59.83%)d 0.01( 0.22%) 0.0000 0.6321 -0.0028 0.0060 0.0018 -0.0011 -0.7735 -0.0043 0.0004 -0.0001 -0.0099 0.0002 -0.0006 -0.0375 -0.0254 12. (1.99230) BD ( 2) C 2- O 7 ( 19.80%) 0.4450* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.44%) 0.0000 0.0019 0.0005 0.0000 -0.0253 0.0008 0.0053 -0.0009 0.9972 -0.0225 -0.0023 0.0048 0.0665 -0.0004 -0.0002 ( 80.20%) 0.8955* O 7 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.22%) 0.0000 0.0027 -0.0001 0.0001 -0.0366 0.0002 0.0026 -0.0001 0.9982 0.0003 0.0015 0.0249 -0.0403 -0.0008 0.0018 13. (1.98001) BD ( 1) C 3- H 4 ( 65.19%) 0.8074* C 3 s( 26.10%)p 2.83( 73.83%)d 0.00( 0.07%) 0.0000 0.5109 -0.0017 -0.0007 -0.6007 -0.0063 0.5610 -0.0213 -0.2494 0.0013 -0.0200 0.0065 -0.0111 -0.0047 -0.0121 ( 34.81%) 0.5900* H 4 s(100.00%) 1.0000 0.0009 14. (1.95994) BD ( 1) C 3- H 5 ( 64.74%) 0.8046* C 3 s( 24.57%)p 3.07( 75.35%)d 0.00( 0.08%) 0.0000 0.4956 -0.0030 -0.0008 -0.0173 -0.0232 -0.6985 0.0047 -0.5146 0.0009 -0.0042 -0.0074 0.0227 -0.0149 -0.0010 ( 35.26%) 0.5938* H 5 s(100.00%) 1.0000 0.0001 15. (1.92682) BD ( 1) C 3- H 6 ( 65.15%) 0.8072* C 3 s( 22.74%)p 3.39( 77.18%)d 0.00( 0.09%) 0.0000 0.4768 -0.0057 -0.0007 -0.1783 -0.0194 -0.2608 -0.0026 0.8195 -0.0080 0.0021 0.0017 -0.0119 -0.0014 0.0272 ( 34.85%) 0.5903* H 6 s(100.00%) 1.0000 0.0001 16. (1.98604) BD ( 1) O 7- H 8 ( 77.84%) 0.8823* O 7 s( 21.54%)p 3.63( 78.23%)d 0.01( 0.23%) 0.0000 0.4640 -0.0069 -0.0048 0.7978 -0.0079 0.3797 0.0296 0.0270 -0.0001 0.0048 0.0032 0.0002 0.0403 -0.0251 ( 22.16%) 0.4707* H 8 s(100.00%) 1.0000 -0.0075 ---------------- non-Lewis ---------------------------------------------------- 17. (0.02316) BD*( 1) C 1- C 2 ( 51.70%) 0.7190* C 1 s( 26.69%)p 2.74( 73.23%)d 0.00( 0.09%) 0.0000 -0.5164 -0.0118 -0.0025 0.7075 0.0124 -0.4807 -0.0142 -0.0158 -0.0029 0.0245 -0.0005 0.0004 -0.0096 0.0134 ( 48.30%) -0.6950* C 2 s( 37.59%)p 1.66( 62.36%)d 0.00( 0.05%) 0.0000 -0.6130 -0.0127 -0.0007 -0.6826 0.0092 0.3964 -0.0032 -0.0183 0.0001 0.0159 -0.0005 0.0005 -0.0124 0.0103 18. (0.00450) BD*( 1) C 1- H 9 ( 35.89%) 0.5990* C 1 s( 25.63%)p 2.90( 74.29%)d 0.00( 0.08%) 0.0000 -0.5062 0.0018 0.0008 -0.6896 -0.0085 -0.4656 0.0251 -0.2233 -0.0011 -0.0216 -0.0081 -0.0092 -0.0026 0.0134 ( 64.11%) -0.8007* H 9 s(100.00%) -1.0000 -0.0005 19. (0.00456) BD*( 1) C 1- H 10 ( 34.69%) 0.5890* C 1 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.08%) 0.0000 -0.4964 0.0022 0.0008 0.0842 -0.0206 0.6739 -0.0022 -0.5396 0.0027 -0.0074 0.0101 0.0216 0.0121 -0.0010 ( 65.31%) -0.8081* H 10 s(100.00%) -1.0000 -0.0005 20. (0.00415) BD*( 1) C 1- H 11 ( 34.55%) 0.5878* C 1 s( 23.03%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0000 -0.4798 0.0051 0.0006 -0.1201 -0.0170 0.3107 0.0061 0.8109 -0.0077 0.0015 -0.0035 -0.0126 0.0022 -0.0260 ( 65.45%) -0.8090* H 11 s(100.00%) -1.0000 -0.0002 21. (0.01963) BD*( 1) C 2- C 3 ( 47.79%) 0.6913* C 2 s( 36.69%)p 1.72( 63.26%)d 0.00( 0.05%) 0.0000 0.6057 0.0070 -0.0005 -0.7285 0.0075 -0.3182 0.0182 -0.0179 -0.0002 0.0111 0.0004 0.0005 0.0165 -0.0094 ( 52.21%) -0.7226* C 3 s( 26.60%)p 2.76( 73.31%)d 0.00( 0.09%) 0.0000 0.5155 0.0141 0.0025 0.7776 0.0181 0.3574 0.0118 -0.0161 -0.0030 0.0200 0.0008 0.0004 0.0172 -0.0134 22. (0.02724) BD*( 1) C 2- O 7 ( 68.75%) 0.8292* C 2 s( 25.68%)p 2.89( 74.09%)d 0.01( 0.23%) 0.0000 0.5053 -0.0383 0.0012 0.0456 -0.0036 0.8581 0.0494 -0.0043 -0.0003 0.0053 -0.0006 -0.0003 -0.0426 -0.0216 ( 31.25%) -0.5590* O 7 s( 39.96%)p 1.50( 59.83%)d 0.01( 0.22%) 0.0000 0.6321 -0.0028 0.0060 0.0018 -0.0011 -0.7735 -0.0043 0.0004 -0.0001 -0.0099 0.0002 -0.0006 -0.0375 -0.0254 23. (0.19479) BD*( 2) C 2- O 7 ( 80.20%) 0.8955* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.44%) 0.0000 0.0019 0.0005 0.0000 -0.0253 0.0008 0.0053 -0.0009 0.9972 -0.0225 -0.0023 0.0048 0.0665 -0.0004 -0.0002 ( 19.80%) -0.4450* O 7 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.22%) 0.0000 0.0027 -0.0001 0.0001 -0.0366 0.0002 0.0026 -0.0001 0.9982 0.0003 0.0015 0.0249 -0.0403 -0.0008 0.0018 24. (0.00408) BD*( 1) C 3- H 4 ( 34.81%) 0.5900* C 3 s( 26.10%)p 2.83( 73.83%)d 0.00( 0.07%) 0.0000 -0.5109 0.0017 0.0007 0.6007 0.0063 -0.5610 0.0213 0.2494 -0.0013 0.0200 -0.0065 0.0111 0.0047 0.0121 ( 65.19%) -0.8074* H 4 s(100.00%) -1.0000 -0.0009 25. (0.00389) BD*( 1) C 3- H 5 ( 35.26%) 0.5938* C 3 s( 24.57%)p 3.07( 75.35%)d 0.00( 0.08%) 0.0000 -0.4956 0.0030 0.0008 0.0173 0.0232 0.6985 -0.0047 0.5146 -0.0009 0.0042 0.0074 -0.0227 0.0149 0.0010 ( 64.74%) -0.8046* H 5 s(100.00%) -1.0000 -0.0001 26. (0.00398) BD*( 1) C 3- H 6 ( 34.85%) 0.5903* C 3 s( 22.74%)p 3.39( 77.18%)d 0.00( 0.09%) 0.0000 -0.4768 0.0057 0.0007 0.1783 0.0194 0.2608 0.0026 -0.8195 0.0080 -0.0021 -0.0017 0.0119 0.0014 -0.0272 ( 65.15%) -0.8072* H 6 s(100.00%) -1.0000 -0.0001 27. (0.01312) BD*( 1) O 7- H 8 ( 22.16%) 0.4707* O 7 s( 21.54%)p 3.63( 78.23%)d 0.01( 0.23%) 0.0000 -0.4640 0.0069 0.0048 -0.7978 0.0079 -0.3797 -0.0296 -0.0270 0.0001 -0.0048 -0.0032 -0.0002 -0.0403 0.0251 ( 77.84%) -0.8823* H 8 s(100.00%) -1.0000 0.0075 28. (0.00225) RY ( 1) C 1 s( 0.12%)p99.99( 97.07%)d22.91( 2.81%) 0.0000 -0.0015 0.0308 0.0165 0.0209 0.4741 0.0154 0.8633 0.0003 0.0007 -0.1122 -0.0200 -0.0121 -0.1211 0.0163 29. (0.00026) RY ( 2) C 1 s( 54.07%)p 0.71( 38.66%)d 0.13( 7.26%) 0.0000 0.0080 0.7154 -0.1700 0.0154 -0.5014 -0.0134 0.2811 0.0001 0.2363 0.2055 -0.1151 0.1121 0.0284 0.0613 30. (0.00014) RY ( 3) C 1 s( 5.79%)p 6.34( 36.73%)d 9.93( 57.49%) 0.0000 0.0033 0.2268 -0.0803 0.0037 -0.0895 0.0000 0.0597 -0.0190 -0.5961 0.1438 0.4415 -0.5773 -0.0502 -0.1531 31. (0.00010) RY ( 4) C 1 s( 5.71%)p 1.22( 6.99%)d15.28( 87.29%) 0.0000 -0.0046 0.1818 -0.1550 -0.0059 0.1291 0.0174 -0.2243 -0.0011 0.0514 -0.1272 -0.0924 -0.0592 -0.9108 0.1233 32. (0.00003) RY ( 5) C 1 s( 27.65%)p 1.62( 44.67%)d 1.00( 27.68%) 33. (0.00002) RY ( 6) C 1 s( 16.98%)p 0.32( 5.36%)d 4.57( 77.67%) 34. (0.00000) RY ( 7) C 1 s( 33.99%)p 0.72( 24.35%)d 1.23( 41.66%) 35. (0.00000) RY ( 8) C 1 s( 16.97%)p 1.07( 18.17%)d 3.82( 64.86%) 36. (0.00000) RY ( 9) C 1 s( 33.74%)p 0.14( 4.63%)d 1.83( 61.64%) 37. (0.00000) RY (10) C 1 s( 5.00%)p 4.74( 23.69%)d14.26( 71.31%) 38. (0.00874) RY ( 1) C 2 s( 11.26%)p 7.70( 86.75%)d 0.18( 1.99%) 0.0000 0.0373 0.3253 0.0736 -0.0054 0.3668 0.0491 -0.8546 -0.0015 0.0139 -0.1095 0.0024 -0.0014 0.0779 0.0429 39. (0.00270) RY ( 2) C 2 s( 0.01%)p 1.00( 18.27%)d 4.47( 81.72%) 0.0000 0.0004 0.0095 -0.0019 -0.0028 -0.0366 0.0005 -0.0049 0.0698 0.4201 0.0042 -0.0729 -0.9010 -0.0042 0.0057 40. (0.00201) RY ( 3) C 2 s( 8.20%)p 5.54( 45.39%)d 5.66( 46.41%) 0.0000 0.0034 0.2794 -0.0623 -0.0221 -0.6648 0.0178 -0.0981 -0.0034 -0.0394 -0.6810 0.0067 0.0083 -0.0148 -0.0080 41. (0.00127) RY ( 4) C 2 s( 5.58%)p 2.37( 13.25%)d14.55( 81.17%) 0.0000 0.0074 0.2218 -0.0809 0.0075 -0.3570 0.0446 -0.0545 0.0004 -0.0004 0.4385 0.0316 0.0134 0.7839 0.0617 42. (0.00104) RY ( 5) C 2 s( 0.79%)p49.12( 38.81%)d76.44( 60.40%) 0.0000 -0.0094 0.0472 0.0747 0.0019 0.5054 0.0200 0.3637 0.0006 0.0002 -0.5455 -0.0015 -0.0268 0.5522 0.0284 43. (0.00064) RY ( 6) C 2 s( 2.63%)p 0.17( 0.44%)d36.89( 96.93%) 0.0000 0.0018 0.1235 -0.1049 0.0011 0.0196 0.0028 0.0424 -0.0002 -0.0475 0.0282 -0.9776 0.0582 -0.0190 0.0952 44. (0.00033) RY ( 7) C 2 s( 82.31%)p 0.11( 8.84%)d 0.11( 8.85%) 0.0000 0.0069 -0.6122 0.6696 -0.0044 -0.1960 -0.0067 -0.2234 -0.0001 0.0040 -0.0962 -0.1547 0.0153 0.1865 0.1423 45. (0.00001) RY ( 8) C 2 s( 76.03%)p 0.22( 16.85%)d 0.09( 7.12%) 46. (0.00000) RY ( 9) C 2 s( 12.27%)p 5.75( 70.60%)d 1.40( 17.13%) 47. (0.00000) RY (10) C 2 s( 0.95%)p 1.61( 1.54%)d99.99( 97.51%) 48. (0.00263) RY ( 1) C 3 s( 0.05%)p99.99( 97.20%)d53.47( 2.75%) 0.0000 -0.0008 0.0178 0.0140 -0.0172 -0.3010 0.0192 0.9380 -0.0016 0.0302 0.1385 -0.0133 0.0247 -0.0846 0.0190 49. (0.00033) RY ( 2) C 3 s( 0.28%)p99.99( 72.33%)d98.76( 27.39%) 0.0000 -0.0018 0.0516 -0.0102 -0.0028 0.0852 -0.0030 0.0533 -0.0153 -0.8444 0.0239 -0.3355 -0.3804 0.0050 0.1267 50. (0.00029) RY ( 3) C 3 s( 43.03%)p 1.06( 45.47%)d 0.27( 11.50%) 0.0000 0.0085 0.6319 -0.1758 -0.0160 0.6348 -0.0137 0.2098 0.0082 0.0843 -0.2625 0.0014 0.0655 -0.2018 0.0336 51. (0.00010) RY ( 4) C 3 s( 20.27%)p 1.76( 35.65%)d 2.17( 44.08%) 52. (0.00002) RY ( 5) C 3 s( 27.88%)p 0.34( 9.54%)d 2.24( 62.58%) 53. (0.00001) RY ( 6) C 3 s( 9.17%)p 0.29( 2.69%)d 9.61( 88.14%) 54. (0.00001) RY ( 7) C 3 s( 0.82%)p10.00( 8.17%)d99.99( 91.01%) 55. (0.00000) RY ( 8) C 3 s( 56.38%)p 0.09( 5.29%)d 0.68( 38.33%) 56. (0.00000) RY ( 9) C 3 s( 2.16%)p 5.71( 12.34%)d39.53( 85.50%) 57. (0.00000) RY (10) C 3 s( 39.95%)p 0.29( 11.66%)d 1.21( 48.39%) 58. (0.00064) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 59. (0.00029) RY ( 1) H 5 s(100.00%) -0.0001 1.0000 60. (0.00026) RY ( 1) H 6 s(100.00%) -0.0001 1.0000 61. (0.00220) RY ( 1) O 7 s( 4.74%)p18.50( 87.64%)d 1.61( 7.63%) 0.0000 0.0068 0.2172 0.0121 0.0170 0.8963 0.0082 -0.2692 0.0005 -0.0115 -0.2718 0.0000 -0.0062 -0.0217 0.0432 62. (0.00033) RY ( 2) O 7 s( 0.06%)p99.99( 90.30%)d99.99( 9.64%) 0.0000 -0.0022 0.0234 -0.0010 -0.0028 0.0282 -0.0032 0.1064 0.0095 -0.9438 0.0362 0.0969 0.2923 0.0101 -0.0132 63. (0.00011) RY ( 3) O 7 s( 41.43%)p 0.64( 26.35%)d 0.78( 32.22%) 0.0000 0.0111 0.5773 -0.2844 0.0229 -0.3610 0.0267 -0.3563 0.0015 -0.0703 -0.3221 -0.0703 -0.0236 -0.4301 0.1673 64. (0.00007) RY ( 4) O 7 s( 40.02%)p 1.00( 40.17%)d 0.49( 19.81%) 65. (0.00003) RY ( 5) O 7 s( 8.80%)p 1.69( 14.84%)d 8.68( 76.36%) 66. (0.00002) RY ( 6) O 7 s( 1.36%)p 0.74( 1.01%)d71.64( 97.63%) 67. (0.00000) RY ( 7) O 7 s( 41.27%)p 0.18( 7.28%)d 1.25( 51.46%) 68. (0.00000) RY ( 8) O 7 s( 23.12%)p 0.53( 12.19%)d 2.80( 64.68%) 69. (0.00000) RY ( 9) O 7 s( 14.88%)p 0.63( 9.41%)d 5.09( 75.71%) 70. (0.00000) RY (10) O 7 s( 24.39%)p 0.47( 11.53%)d 2.63( 64.08%) 71. (0.00130) RY ( 1) H 8 s(100.00%) 0.0075 1.0000 72. (0.00051) RY ( 1) H 9 s(100.00%) -0.0005 1.0000 73. (0.00035) RY ( 1) H 10 s(100.00%) -0.0005 1.0000 74. (0.00028) RY ( 1) H 11 s(100.00%) -0.0002 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 7 -- -- 91.9 141.7 -- -- -- -- 6. BD ( 1) C 1- C 2 90.2 147.1 89.2 146.0 1.5 88.8 329.3 2.4 8. BD ( 1) C 1- H 10 53.0 262.8 51.8 262.3 1.3 -- -- -- 10. BD ( 1) C 2- C 3 90.3 204.3 91.2 202.7 1.9 90.8 24.5 1.1 11. BD ( 1) C 2- O 7 90.2 88.8 90.3 87.2 1.6 89.9 270.2 1.4 12. BD ( 2) C 2- O 7 90.2 88.8 3.4 117.0 87.2 1.8 191.5 89.4 14. BD ( 1) C 3- H 5 124.9 268.8 126.0 269.1 1.2 -- -- -- 16. BD ( 1) O 7- H 8 88.1 23.1 88.2 25.3 2.2 -- -- -- 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 7 17. BD*( 1) C 1- C 2 7.19 0.94 0.073 5. LP ( 1) O 7 21. BD*( 1) C 2- C 3 1.57 0.95 0.035 5. LP ( 1) O 7 38. RY ( 1) C 2 4.60 1.29 0.069 5. LP ( 1) O 7 40. RY ( 3) C 2 0.65 2.11 0.033 6. BD ( 1) C 1- C 2 21. BD*( 1) C 2- C 3 0.55 1.03 0.021 6. BD ( 1) C 1- C 2 24. BD*( 1) C 3- H 4 0.92 1.11 0.028 6. BD ( 1) C 1- C 2 48. RY ( 1) C 3 1.17 1.37 0.036 6. BD ( 1) C 1- C 2 61. RY ( 1) O 7 0.64 1.82 0.031 7. BD ( 1) C 1- H 9 21. BD*( 1) C 2- C 3 3.68 0.90 0.051 7. BD ( 1) C 1- H 9 22. BD*( 1) C 2- O 7 1.24 0.90 0.030 7. BD ( 1) C 1- H 9 23. BD*( 2) C 2- O 7 0.68 0.42 0.015 8. BD ( 1) C 1- H 10 22. BD*( 1) C 2- O 7 4.00 0.89 0.053 8. BD ( 1) C 1- H 10 23. BD*( 2) C 2- O 7 5.20 0.41 0.041 9. BD ( 1) C 1- H 11 22. BD*( 1) C 2- O 7 1.00 0.89 0.027 9. BD ( 1) C 1- H 11 23. BD*( 2) C 2- O 7 12.98 0.41 0.065 10. BD ( 1) C 2- C 3 18. BD*( 1) C 1- H 9 1.02 1.07 0.029 10. BD ( 1) C 2- C 3 27. BD*( 1) O 7- H 8 3.36 0.98 0.051 10. BD ( 1) C 2- C 3 28. RY ( 1) C 1 1.13 1.35 0.035 10. BD ( 1) C 2- C 3 61. RY ( 1) O 7 1.02 1.81 0.038 12. BD ( 2) C 2- O 7 19. BD*( 1) C 1- H 10 0.60 0.91 0.021 12. BD ( 2) C 2- O 7 20. BD*( 1) C 1- H 11 1.00 0.89 0.027 12. BD ( 2) C 2- O 7 25. BD*( 1) C 3- H 5 0.61 0.92 0.021 12. BD ( 2) C 2- O 7 26. BD*( 1) C 3- H 6 1.05 0.90 0.027 13. BD ( 1) C 3- H 4 17. BD*( 1) C 1- C 2 3.88 0.86 0.052 13. BD ( 1) C 3- H 4 22. BD*( 1) C 2- O 7 1.65 0.88 0.034 13. BD ( 1) C 3- H 4 23. BD*( 2) C 2- O 7 0.94 0.40 0.017 14. BD ( 1) C 3- H 5 22. BD*( 1) C 2- O 7 3.38 0.88 0.049 14. BD ( 1) C 3- H 5 23. BD*( 2) C 2- O 7 4.94 0.40 0.040 15. BD ( 1) C 3- H 6 22. BD*( 1) C 2- O 7 0.60 0.87 0.020 15. BD ( 1) C 3- H 6 23. BD*( 2) C 2- O 7 13.57 0.40 0.065 16. BD ( 1) O 7- H 8 17. BD*( 1) C 1- C 2 0.65 1.14 0.024 16. BD ( 1) O 7- H 8 21. BD*( 1) C 2- C 3 4.92 1.15 0.067 16. BD ( 1) O 7- H 8 38. RY ( 1) C 2 2.76 1.49 0.057 16. BD ( 1) O 7- H 8 40. RY ( 3) C 2 0.92 2.31 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H7O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.41859 2. CR ( 1) C 2 2.00000 -10.56763 3. CR ( 1) C 3 2.00000 -10.40517 4. CR ( 1) O 7 2.00000 -19.47932 5. LP ( 1) O 7 1.97471 -0.75794 17(v),38(v),21(v),40(v) 6. BD ( 1) C 1- C 2 1.99328 -0.83949 48(v),24(v),61(v),21(g) 7. BD ( 1) C 1- H 9 1.98144 -0.70332 21(v),22(v),23(v) 8. BD ( 1) C 1- H 10 1.95944 -0.69524 23(v),22(v) 9. BD ( 1) C 1- H 11 1.93282 -0.69368 23(v),22(v) 10. BD ( 1) C 2- C 3 1.98356 -0.82743 27(v),28(v),61(v),18(v) 11. BD ( 1) C 2- O 7 1.99721 -1.16366 12. BD ( 2) C 2- O 7 1.99230 -0.67039 26(v),20(v),25(v),19(v) 13. BD ( 1) C 3- H 4 1.98001 -0.68273 17(v),22(v),23(v) 14. BD ( 1) C 3- H 5 1.95994 -0.68515 23(v),22(v) 15. BD ( 1) C 3- H 6 1.92682 -0.68164 23(v),22(v) 16. BD ( 1) O 7- H 8 1.98604 -0.96033 21(v),38(v),40(v),17(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.02316 0.17972 18. BD*( 1) C 1- H 9 0.00450 0.23979 19. BD*( 1) C 1- H 10 0.00456 0.24315 20. BD*( 1) C 1- H 11 0.00415 0.22346 21. BD*( 1) C 2- C 3 0.01963 0.19235 22. BD*( 1) C 2- O 7 0.02724 0.19263 23. BD*( 2) C 2- O 7 0.19479 -0.28482 24. BD*( 1) C 3- H 4 0.00408 0.27073 25. BD*( 1) C 3- H 5 0.00389 0.25154 26. BD*( 1) C 3- H 6 0.00398 0.23041 27. BD*( 1) O 7- H 8 0.01312 0.15648 28. RY ( 1) C 1 0.00225 0.51873 29. RY ( 2) C 1 0.00026 0.90207 30. RY ( 3) C 1 0.00014 1.31986 31. RY ( 4) C 1 0.00010 1.73499 32. RY ( 5) C 1 0.00003 1.10846 33. RY ( 6) C 1 0.00002 1.74976 34. RY ( 7) C 1 0.00000 2.19200 35. RY ( 8) C 1 0.00000 1.83534 36. RY ( 9) C 1 0.00000 2.31365 37. RY (10) C 1 0.00000 1.62906 38. RY ( 1) C 2 0.00874 0.52970 39. RY ( 2) C 2 0.00270 1.50558 40. RY ( 3) C 2 0.00201 1.35007 41. RY ( 4) C 2 0.00127 1.85526 42. RY ( 5) C 2 0.00104 1.49031 43. RY ( 6) C 2 0.00064 1.61913 44. RY ( 7) C 2 0.00033 1.89627 45. RY ( 8) C 2 0.00001 2.50370 46. RY ( 9) C 2 0.00000 0.92142 47. RY (10) C 2 0.00000 1.90304 48. RY ( 1) C 3 0.00263 0.52966 49. RY ( 2) C 3 0.00033 0.84924 50. RY ( 3) C 3 0.00029 0.93988 51. RY ( 4) C 3 0.00010 1.25032 52. RY ( 5) C 3 0.00002 1.76002 53. RY ( 6) C 3 0.00001 1.79236 54. RY ( 7) C 3 0.00001 1.70584 55. RY ( 8) C 3 0.00000 2.59821 56. RY ( 9) C 3 0.00000 1.59450 57. RY (10) C 3 0.00000 2.40073 58. RY ( 1) H 4 0.00064 0.46549 59. RY ( 1) H 5 0.00029 0.46774 60. RY ( 1) H 6 0.00026 0.47321 61. RY ( 1) O 7 0.00220 0.98218 62. RY ( 2) O 7 0.00033 0.74168 63. RY ( 3) O 7 0.00011 1.49162 64. RY ( 4) O 7 0.00007 1.30401 65. RY ( 5) O 7 0.00003 1.82811 66. RY ( 6) O 7 0.00002 1.72215 67. RY ( 7) O 7 0.00000 2.13789 68. RY ( 8) O 7 0.00000 1.92000 69. RY ( 9) O 7 0.00000 1.85285 70. RY (10) O 7 0.00000 2.59560 71. RY ( 1) H 8 0.00130 0.43784 72. RY ( 1) H 9 0.00051 0.45781 73. RY ( 1) H 10 0.00035 0.45737 74. RY ( 1) H 11 0.00028 0.46110 ------------------------------- Total Lewis 31.66757 ( 98.9612%) Valence non-Lewis 0.30310 ( 0.9472%) Rydberg non-Lewis 0.02932 ( 0.0916%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 7 1 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1552592 words of 99971337 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 15 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.41 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=0.68836, f(w)=0.97044 converged after 49 iterations Reference 2: rho*=0.33243, f(w)=0.92507 converged after 33 iterations Multi-ref( 2): D(W)=0.04807, F(W)=0.00175 converged after 184 iterations 1 reference structure has low weight (<35.0% of 80.5%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 1.00000 0.33243 0.02728 0.92507 0.93993 0.93993 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 1 0 0 0 2 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 7. O 0 2 0 0 0 0 1 1 0 0 0 8. H 0 0 0 0 0 0 1 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* 84.88 2 3.56 C 2- C 3, ( C 2- O 7), ( C 3- H 6), O 7 3 3.26 C 1- C 2, ( C 1- H 11), ( C 2- O 7), O 7 4 (2) 1.90 C 1- C 2, ( C 1- H 10), ( C 2- O 7), O 7 5 (2) 1.88 C 2- C 3, ( C 2- O 7), ( C 3- H 5), O 7 6 0.83 ( C 1- C 2), C 2- O 7, C 1, ( O 7) 7 0.64 ( C 2- C 3), C 2- O 7, ( O 7- H 8), H 8 8 0.56 ( C 2- C 3), C 2- O 7, ( O 7- H 8), C 3 9 0.50 C 1- C 2, ( C 1- H 9), ( C 2- O 7), O 7 10 0.48 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 11 0.38 C 2- C 3, ( C 2- O 7), ( C 3- H 4), O 7 12 0.29 ( C 2- C 3), C 2- O 7, C 3, ( O 7) 13 0.28 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 14 0.20 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 15 0.19 C 1- C 2, ( C 1- H 11), ( C 2- O 7), H 11 16 0.18 C 2- C 3, ( C 2- O 7), ( C 3- H 6), H 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0131 1.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9903 c --- 0.9547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7107 i --- 0.0954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2795 2. C t 1.0501 0.0000 1.0451 0.0000 0.0000 0.0000 1.9047 0.0000 0.0000 c 0.9547 --- 0.9385 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 i 0.0954 --- 0.1067 0.0000 0.0000 0.0000 0.9340 0.0000 0.0000 3. C t 0.0000 1.0451 0.0113 0.9914 0.9812 0.9626 0.0000 0.0000 0.0000 c 0.0000 0.9385 --- 0.6902 0.6920 0.6709 0.0000 0.0000 0.0000 i 0.0000 0.1067 --- 0.3012 0.2893 0.2917 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6902 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3012 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6920 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2893 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9626 0.0000 0.0000 0.0018 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6709 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2917 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. O t 0.0000 1.9047 0.0000 0.0000 0.0000 0.0000 1.1036 0.9880 0.0000 c 0.0000 0.9708 0.0000 0.0000 0.0000 0.0000 --- 0.4378 0.0000 i 0.0000 0.9340 0.0000 0.0000 0.0000 0.0000 --- 0.5501 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9880 0.0064 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4378 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5501 --- 0.0000 9. H t 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 c 0.7107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9810 0.9655 c 0.6807 0.6671 i 0.3003 0.2984 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C 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. H 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. O 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 0.0000 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0019 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9869 3.0133 0.9736 2. C 4.0000 2.8640 1.1360 3. C 3.9803 2.9915 0.9888 4. H 0.9914 0.6902 0.3012 5. H 0.9812 0.6920 0.2893 6. H 0.9626 0.6709 0.2917 7. O 2.8927 1.4086 1.4841 8. H 0.9880 0.4378 0.5501 9. H 0.9903 0.7107 0.2795 10. H 0.9810 0.6807 0.3003 11. H 0.9655 0.6671 0.2984 $NRTSTR STR ! Wgt = 84.88% LONE 7 1 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 END END $END Maximum scratch memory used by NBO was 1699848 words Maximum scratch memory used by G09NBO was 36303 words Read Unf file /scratch/webmo-13362/112134/Gau-6336.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H7O(+1) protonated acetone C1 NAtoms= 11 NBasis= 74 NBsUse= 74 ICharg= 1 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 11 LenBuf= 4000 N= 11 0 0 0 0 Recovered energy= -193.479327351 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C3H7O1(1+)\BESSELMAN\24-Apr-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C3H7O(+1) protonated acetone C1\\1,1\C\C,1,1.478304278\C,2,1.4737 49739,1,122.8489595\H,3,1.091501531,2,111.8097994,1,-163.0274421,0\H,3 ,1.095263937,2,110.8377943,1,-37.68493953,0\H,3,1.10328342,2,107.33127 58,1,77.94062655,0\O,2,1.281450537,1,121.6194994,3,-179.7790217,0\H,7, 0.982676947,2,114.3552278,1,-2.01347461,0\H,1,1.093824327,2,113.401636 3,3,-164.3498592,0\H,1,1.095739589,2,110.4185407,3,-39.94048544,0\H,1, 1.102526202,2,107.5754077,3,75.39876724,0\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-193.4793274\RMSD=2.622e-09\Dipole=-0.2202567,0.0249384,-0. 5941852\Quadrupole=3.3675678,-3.0158936,-0.3516742,0.0725667,1.5817777 ,0.2531549\PG=C01 [X(C3H7O1)]\\@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 28.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:43:24 2017.