Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359597/Gau-28124.inp" -scrdir="/scratch/webmo-13362/359597/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28125. 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 7-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; -------------------- R-2-butanol (C4H10O) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52485 B2 1.52593 B3 1.52209 B4 1.09257 B5 1.09425 B6 1.09641 B7 1.43495 B8 0.9742 B9 1.09624 B10 1.09722 B11 1.09972 B12 1.09146 B13 1.09367 B14 1.09437 A1 112.8477 A2 112.59288 A3 110.13553 A4 111.29247 A5 110.19787 A6 111.10095 A7 106.4837 A8 108.914 A9 110.32996 A10 110.10028 A11 110.39204 A12 111.26046 A13 110.62723 D1 177.93484 D2 178.93275 D3 -60.24757 D4 59.39406 D5 -57.29677 D6 -64.85056 D7 56.43718 D8 122.03387 D9 -120.9707 D10 57.22501 D11 177.98154 D12 -62.03693 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 1.524852 3 6 0 1.406210 0.000000 2.117346 4 6 0 1.399795 0.050641 3.638580 5 1 0 2.423445 0.029861 4.019907 6 1 0 0.904604 0.955442 4.003947 7 1 0 0.861973 -0.814577 4.043878 8 8 0 2.163123 -1.126518 1.651381 9 1 0 1.721308 -1.920662 2.002376 10 1 0 1.956290 0.864154 1.726969 11 1 0 -0.545735 0.872211 1.906055 12 1 0 -0.531449 -0.885505 1.902788 13 1 0 0.553826 -0.860194 -0.380312 14 1 0 -1.018606 -0.035899 -0.396574 15 1 0 0.480257 0.904638 -0.385533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524852 0.000000 3 C 2.541767 1.525934 0.000000 4 C 3.898878 2.535712 1.522090 0.000000 5 H 4.694000 3.478402 2.157638 1.092567 0.000000 6 H 4.214590 2.806615 2.173417 1.094245 1.778717 7 H 4.214200 2.784246 2.161309 1.096413 1.775344 8 O 2.945370 2.442162 1.434951 2.432557 2.648565 9 H 3.265173 2.622952 1.949730 2.581970 2.892745 10 H 2.748864 2.148182 1.096241 2.150754 2.484319 11 H 2.166016 1.097221 2.148368 2.731612 3.740850 12 H 2.164984 1.099724 2.141185 2.760262 3.748532 13 H 1.091464 2.162476 2.775749 4.206753 4.863086 14 H 1.093671 2.175023 3.492966 4.705169 5.599763 15 H 1.094373 2.167622 2.817829 4.215251 4.893783 6 7 8 9 10 6 H 0.000000 7 H 1.770983 0.000000 8 O 3.384227 2.741230 0.000000 9 H 3.597953 2.475806 0.974198 0.000000 10 H 2.509782 3.063288 2.002815 2.808249 0.000000 11 H 2.551776 3.065483 3.376046 3.598459 2.508439 12 H 3.141051 2.555567 2.716985 2.481206 3.046484 13 H 4.758288 4.435143 2.605483 2.857413 3.062828 14 H 4.903680 4.884725 3.937889 4.100539 3.764244 15 H 4.410236 4.766664 3.332664 3.901876 2.577398 11 12 13 14 15 11 H 0.000000 12 H 1.757777 0.000000 13 H 3.072089 2.528044 0.000000 14 H 2.519994 2.499243 1.775462 0.000000 15 H 2.510993 3.076454 1.766372 1.769553 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 2.051346 -0.047600 -0.100565 2 6 0 0.721156 -0.693980 0.270865 3 6 0 -0.478310 0.027536 -0.336729 4 6 0 -1.799284 -0.651357 -0.003727 5 1 0 -2.630046 -0.092794 -0.441385 6 1 0 -1.824993 -1.677788 -0.382080 7 1 0 -1.942105 -0.689286 1.082682 8 8 0 -0.504791 1.407279 0.056580 9 1 0 -0.642710 1.417221 1.020915 10 1 0 -0.354519 0.068241 -1.425197 11 1 0 0.704272 -1.743030 -0.050233 12 1 0 0.597931 -0.704040 1.363617 13 1 0 2.064224 0.999642 0.206700 14 1 0 2.889662 -0.563071 0.376544 15 1 0 2.207161 -0.080916 -1.183276 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0031410 3.4589944 2.6844665 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 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 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 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 **** 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 **** 12 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 **** 13 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 **** 14 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 **** 15 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 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5129862085 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=11327801. 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. SCF Done: E(RHF) = -232.147945510 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully in-core method, ICMem= 28300380. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730201047D-01 E2= -0.8605754830D-01 alpha-beta T2 = 0.1686432049D+00 E2= -0.5355739857D+00 beta-beta T2 = 0.2730201047D-01 E2= -0.8605754830D-01 ANorm= 0.1106005075D+01 E2 = -0.7076890823D+00 EUMP2 = -0.23285563459233D+03 ********************************************************************** 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) (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) (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 -- -20.55609 -11.27658 -11.22212 -11.21776 -11.21001 Alpha occ. eigenvalues -- -1.34873 -1.06033 -0.98572 -0.86576 -0.80018 Alpha occ. eigenvalues -- -0.65144 -0.64132 -0.61533 -0.57819 -0.56681 Alpha occ. eigenvalues -- -0.52868 -0.51504 -0.49641 -0.48184 -0.46109 Alpha occ. eigenvalues -- -0.42838 Alpha virt. eigenvalues -- 0.21327 0.25732 0.26785 0.28724 0.30127 Alpha virt. eigenvalues -- 0.32031 0.32922 0.33105 0.34017 0.35318 Alpha virt. eigenvalues -- 0.41978 0.42575 0.43781 0.44539 0.69272 Alpha virt. eigenvalues -- 0.71614 0.75601 0.77907 0.80956 0.83476 Alpha virt. eigenvalues -- 0.87940 0.91177 0.94784 0.99788 1.03375 Alpha virt. eigenvalues -- 1.10903 1.11461 1.13578 1.15608 1.17418 Alpha virt. eigenvalues -- 1.17883 1.18835 1.19373 1.20509 1.22303 Alpha virt. eigenvalues -- 1.23292 1.25962 1.28955 1.36935 1.43380 Alpha virt. eigenvalues -- 1.59602 1.62920 1.67242 1.75209 1.84706 Alpha virt. eigenvalues -- 1.92654 1.94639 2.03962 2.07948 2.15350 Alpha virt. eigenvalues -- 2.19533 2.21149 2.26048 2.32046 2.34388 Alpha virt. eigenvalues -- 2.44752 2.51500 2.52902 2.54822 2.60009 Alpha virt. eigenvalues -- 2.64516 2.69772 2.71599 2.81141 2.88964 Alpha virt. eigenvalues -- 2.93483 3.05039 3.12604 3.24061 4.18375 Alpha virt. eigenvalues -- 4.58705 4.67822 4.81221 4.97313 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.55609 -11.27658 -11.22212 -11.21776 -11.21001 1 1 C 1S 0.00001 -0.00012 0.02462 0.00007 0.99546 2 2S 0.00002 -0.00022 0.00075 -0.00015 0.02848 3 2PX -0.00001 0.00014 -0.00008 0.00000 -0.00012 4 2PY 0.00000 -0.00001 0.00000 -0.00001 -0.00005 5 2PZ -0.00001 0.00005 -0.00001 0.00001 -0.00003 6 3S -0.00015 0.00042 0.00378 0.00113 -0.01541 7 3PX 0.00012 -0.00028 -0.00159 -0.00055 0.00096 8 3PY 0.00008 0.00008 -0.00077 -0.00014 0.00015 9 3PZ 0.00002 -0.00039 0.00048 0.00000 0.00002 10 4XX 0.00000 -0.00004 -0.00043 0.00000 -0.00183 11 4YY 0.00001 -0.00005 -0.00024 -0.00005 -0.00179 12 4ZZ 0.00001 -0.00009 -0.00018 -0.00005 -0.00179 13 4XY 0.00000 -0.00002 -0.00018 0.00002 -0.00002 14 4XZ 0.00001 0.00002 0.00010 -0.00001 0.00002 15 4YZ 0.00000 -0.00004 0.00007 0.00000 0.00000 16 2 C 1S 0.00000 0.00548 0.99553 0.00211 -0.02491 17 2S 0.00003 0.00010 0.02857 -0.00013 -0.00057 18 2PX 0.00003 -0.00014 -0.00002 0.00012 0.00002 19 2PY -0.00004 0.00000 0.00004 0.00005 -0.00003 20 2PZ 0.00001 -0.00005 0.00001 -0.00003 0.00001 21 3S -0.00013 0.00463 -0.01713 0.00023 0.00369 22 3PX 0.00027 -0.00189 0.00009 -0.00095 0.00177 23 3PY 0.00004 0.00132 -0.00071 -0.00042 0.00063 24 3PZ -0.00006 -0.00054 0.00044 0.00039 -0.00034 25 4XX -0.00004 -0.00030 -0.00162 -0.00001 -0.00035 26 4YY -0.00005 -0.00023 -0.00160 -0.00005 -0.00016 27 4ZZ -0.00002 -0.00019 -0.00161 -0.00006 -0.00009 28 4XY 0.00003 0.00009 -0.00001 -0.00003 -0.00013 29 4XZ 0.00000 -0.00011 -0.00002 0.00002 0.00007 30 4YZ -0.00001 0.00010 0.00004 0.00000 0.00008 31 3 C 1S -0.00003 0.99602 -0.00578 -0.00541 0.00018 32 2S 0.00016 0.02782 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-0.00313 16 2 C 1S -0.01692 -0.13231 0.06449 0.07373 -0.08839 17 2S 0.03162 0.24627 -0.11799 -0.13799 0.16483 18 2PX -0.01550 -0.00934 -0.08640 0.12279 -0.00090 19 2PY 0.01551 0.02420 -0.01437 0.01532 -0.08971 20 2PZ -0.00566 -0.02318 -0.00047 0.00258 0.08971 21 3S 0.01687 0.20308 -0.12278 -0.15894 0.20856 22 3PX -0.00245 0.00045 -0.01355 0.03379 -0.01003 23 3PY 0.00507 -0.00060 -0.00524 0.00767 -0.03346 24 3PZ 0.00003 -0.00388 0.00026 -0.00257 0.03023 25 4XX 0.00299 0.00873 -0.00292 0.00477 -0.00769 26 4YY 0.00143 0.00420 -0.00252 -0.00456 0.00491 27 4ZZ 0.00056 0.00390 -0.00138 -0.00620 0.00936 28 4XY -0.00303 0.00011 -0.00714 0.01041 0.00195 29 4XZ 0.00153 0.00072 0.00546 -0.00670 -0.00413 30 4YZ -0.00136 -0.00111 -0.00028 -0.00044 0.00766 31 3 C 1S -0.07221 -0.09889 -0.06388 0.07403 0.09304 32 2S 0.13431 0.18987 0.12308 -0.14508 -0.18707 33 2PX -0.00210 0.02509 -0.11027 -0.11633 0.01533 34 2PY 0.08419 -0.08217 -0.04029 0.01246 -0.09601 35 2PZ 0.03056 0.01232 -0.00740 0.00881 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0.09530 0.11402 63 6 H 1S -0.00039 -0.00481 0.20737 64 2S -0.00562 -0.01208 0.10206 0.13038 65 7 H 1S -0.00040 -0.00546 -0.00040 -0.00553 0.20816 66 2S -0.00594 -0.01540 -0.00586 -0.01428 0.10577 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00008 0.00000 0.00001 0.00000 69 2PX 0.00000 0.00030 0.00000 0.00007 0.00000 70 2PY 0.00000 -0.00023 0.00000 0.00012 0.00000 71 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 72 3S -0.00006 0.00049 0.00001 0.00032 -0.00009 73 3PX -0.00021 0.00227 0.00001 0.00090 -0.00007 74 3PY -0.00013 -0.00150 0.00004 0.00164 -0.00015 75 3PZ -0.00001 0.00023 0.00000 0.00000 -0.00003 76 4XX 0.00000 0.00005 0.00000 -0.00001 0.00000 77 4YY 0.00000 -0.00004 0.00000 0.00001 0.00000 78 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 -0.00005 0.00000 0.00001 0.00000 83 2S -0.00001 -0.00036 0.00000 -0.00002 0.00035 84 10 H 1S -0.00001 -0.00055 0.00000 -0.00015 0.00000 85 2S -0.00050 -0.00274 -0.00026 -0.00027 0.00031 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00011 0.00000 0.00031 0.00003 88 12 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 89 2S 0.00000 -0.00013 0.00003 0.00031 0.00024 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00001 0.00000 66 67 68 69 70 66 2S 0.13899 67 8 O 1S 0.00001 2.07845 68 2S -0.00007 -0.04248 0.50355 69 2PX 0.00001 0.00000 0.00000 0.81687 70 2PY 0.00005 0.00000 0.00000 0.00000 0.58642 71 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 72 3S -0.00183 -0.03967 0.41939 0.00000 0.00000 73 3PX 0.00016 0.00000 0.00000 0.32203 0.00000 74 3PY 0.00026 0.00000 0.00000 0.00000 0.21229 75 3PZ 0.00057 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00002 -0.00029 0.00115 0.00000 0.00000 77 4YY 0.00001 -0.00035 0.00225 0.00000 0.00000 78 4ZZ 0.00008 -0.00051 0.00859 0.00000 0.00000 79 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00048 -0.00101 0.01703 0.00166 -0.00001 83 2S 0.00306 0.00098 -0.01208 0.00046 0.00001 84 10 H 1S 0.00038 0.00000 -0.00008 0.00000 -0.00002 85 2S 0.00378 0.00015 -0.00207 -0.00002 0.00012 86 11 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 87 2S 0.00033 0.00000 0.00001 0.00005 0.00014 88 12 H 1S 0.00024 0.00000 0.00000 0.00000 0.00000 89 2S 0.00294 0.00001 -0.00009 -0.00002 0.00004 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00001 0.00013 0.00093 -0.00003 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00001 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00001 0.00000 71 72 73 74 75 71 2PZ 0.55805 72 3S 0.00000 0.64742 73 3PX 0.00000 0.00000 0.50839 74 3PY 0.00000 0.00000 0.00000 0.30994 75 3PZ 0.18423 0.00000 0.00000 0.00000 0.24432 76 4XX 0.00000 0.00332 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00027 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00512 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.08094 0.00653 0.00227 -0.00010 0.11000 83 2S 0.02270 -0.04726 0.00101 -0.00002 0.04958 84 10 H 1S -0.00017 -0.00369 -0.00004 -0.00036 -0.00431 85 2S -0.00339 -0.01557 -0.00007 0.00157 -0.01422 86 11 H 1S 0.00000 0.00001 0.00001 0.00005 0.00000 87 2S 0.00000 0.00031 0.00069 0.00190 -0.00002 88 12 H 1S 0.00000 -0.00010 -0.00004 -0.00018 -0.00005 89 2S 0.00014 -0.00196 -0.00001 0.00024 0.00084 90 13 H 1S 0.00000 -0.00005 -0.00027 0.00003 0.00000 91 2S 0.00000 0.00092 0.00570 -0.00007 0.00001 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00002 0.00010 -0.00005 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 -0.00003 0.00012 0.00004 -0.00002 76 77 78 79 80 76 4XX 0.00050 77 4YY -0.00021 0.00328 78 4ZZ -0.00012 -0.00049 0.00552 79 4XY 0.00000 0.00000 0.00000 0.00107 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00090 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00060 -0.00089 0.01649 0.00000 0.00054 83 2S -0.00061 -0.00177 0.00673 0.00000 0.00005 84 10 H 1S 0.00000 0.00001 0.00015 0.00000 0.00000 85 2S -0.00002 -0.00013 0.00134 0.00000 0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00001 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00001 0.00010 -0.00001 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00001 -0.00002 0.00000 0.00001 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YZ 0.00128 82 9 H 1S -0.00007 0.18291 83 2S -0.00001 0.05524 0.05202 84 10 H 1S 0.00008 0.00000 0.00073 0.21487 85 2S 0.00005 0.00072 0.00488 0.10264 0.12998 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00022 87 2S 0.00000 0.00001 0.00000 -0.00010 0.00013 88 12 H 1S 0.00000 0.00000 0.00035 0.00000 0.00035 89 2S 0.00000 0.00052 0.00317 0.00039 0.00420 90 13 H 1S 0.00000 0.00000 0.00005 0.00000 0.00002 91 2S 0.00000 -0.00003 0.00006 0.00002 0.00016 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 -0.00004 0.00000 -0.00010 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00027 95 2S 0.00000 0.00000 0.00004 0.00021 0.00250 86 87 88 89 90 86 11 H 1S 0.20897 87 2S 0.10524 0.13900 88 12 H 1S -0.00043 -0.00597 0.20958 89 2S -0.00626 -0.01575 0.10917 0.14956 90 13 H 1S 0.00000 0.00031 0.00000 -0.00038 0.20632 91 2S 0.00031 0.00338 -0.00030 -0.00147 0.09492 92 14 H 1S 0.00000 -0.00042 -0.00001 -0.00049 -0.00041 93 2S -0.00032 -0.00176 -0.00038 -0.00216 -0.00606 94 15 H 1S -0.00001 -0.00043 0.00000 0.00033 -0.00040 95 2S -0.00040 -0.00192 0.00032 0.00357 -0.00573 91 92 93 94 95 91 2S 0.11561 92 14 H 1S -0.00535 0.20787 93 2S -0.01458 0.10267 0.12800 94 15 H 1S -0.00553 -0.00041 -0.00578 0.20766 95 2S -0.01454 -0.00588 -0.01563 0.10305 0.12994 Gross orbital populations: 1 1 1 C 1S 1.99664 2 2S 0.62659 3 2PX 0.67345 4 2PY 0.69546 5 2PZ 0.68645 6 3S 0.64839 7 3PX 0.29978 8 3PY 0.38328 9 3PZ 0.38825 10 4XX 0.01574 11 4YY 0.02118 12 4ZZ 0.02268 13 4XY 0.00908 14 4XZ 0.00700 15 4YZ 0.00442 16 2 C 1S 1.99684 17 2S 0.62942 18 2PX 0.67973 19 2PY 0.68411 20 2PZ 0.67553 21 3S 0.61609 22 3PX 0.24966 23 3PY 0.34562 24 3PZ 0.36441 25 4XX 0.01441 26 4YY 0.02057 27 4ZZ 0.02279 28 4XY 0.00932 29 4XZ 0.00678 30 4YZ 0.00464 31 3 C 1S 1.99702 32 2S 0.63886 33 2PX 0.69886 34 2PY 0.54346 35 2PZ 0.69544 36 3S 0.51493 37 3PX 0.20151 38 3PY 0.10149 39 3PZ 0.34286 40 4XX 0.01476 41 4YY 0.01961 42 4ZZ 0.02684 43 4XY 0.02114 44 4XZ 0.00722 45 4YZ 0.01076 46 4 C 1S 1.99666 47 2S 0.62964 48 2PX 0.68602 49 2PY 0.69320 50 2PZ 0.68264 51 3S 0.64952 52 3PX 0.31311 53 3PY 0.37394 54 3PZ 0.38767 55 4XX 0.01617 56 4YY 0.02001 57 4ZZ 0.02275 58 4XY 0.00966 59 4XZ 0.00589 60 4YZ 0.00534 61 5 H 1S 0.52165 62 2S 0.29716 63 6 H 1S 0.52309 64 2S 0.31606 65 7 H 1S 0.52480 66 2S 0.33063 67 8 O 1S 1.99539 68 2S 0.89856 69 2PX 1.14076 70 2PY 0.88399 71 2PZ 0.85087 72 3S 0.94140 73 3PX 0.80118 74 3PY 0.59750 75 3PZ 0.56941 76 4XX 0.00228 77 4YY 0.01966 78 4ZZ 0.03856 79 4XY 0.00268 80 4XZ 0.00155 81 4YZ 0.00248 82 9 H 1S 0.46210 83 2S 0.11304 84 10 H 1S 0.53555 85 2S 0.29712 86 11 H 1S 0.52641 87 2S 0.31673 88 12 H 1S 0.52770 89 2S 0.33251 90 13 H 1S 0.52177 91 2S 0.29693 92 14 H 1S 0.52475 93 2S 0.31702 94 15 H 1S 0.52441 95 2S 0.31898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100455 0.333311 -0.053524 0.004798 -0.000105 -0.000146 2 C 0.333311 5.152487 0.358044 -0.071304 0.005105 -0.000063 3 C -0.053524 0.358044 4.753718 0.364590 -0.035235 -0.033353 4 C 0.004798 -0.071304 0.364590 5.154134 0.391456 0.376720 5 H -0.000105 0.005105 -0.035235 0.391456 0.510892 -0.022897 6 H -0.000146 -0.000063 -0.033353 0.376720 -0.022897 0.541878 7 H -0.000100 -0.006309 -0.035620 0.380876 -0.027205 -0.026079 8 O -0.002595 -0.054444 0.213637 -0.050194 0.001239 0.003138 9 H -0.000305 -0.004513 -0.027135 -0.004752 -0.000416 -0.000019 10 H -0.004237 -0.052696 0.413515 -0.047514 -0.003793 -0.000681 11 H -0.036613 0.386262 -0.037564 -0.001259 -0.000104 0.000305 12 H -0.041245 0.387315 -0.040238 -0.005281 -0.000129 0.000363 13 H 0.392918 -0.036413 -0.006515 0.000104 -0.000001 -0.000011 14 H 0.393391 -0.037402 0.004342 -0.000074 0.000001 -0.000002 15 H 0.392405 -0.039449 -0.003921 -0.000077 0.000000 0.000006 7 8 9 10 11 12 1 C -0.000100 -0.002595 -0.000305 -0.004237 -0.036613 -0.041245 2 C -0.006309 -0.054444 -0.004513 -0.052696 0.386262 0.387315 3 C -0.035620 0.213637 -0.027135 0.413515 -0.037564 -0.040238 4 C 0.380876 -0.050194 -0.004752 -0.047514 -0.001259 -0.005281 5 H -0.027205 0.001239 -0.000416 -0.003793 -0.000104 -0.000129 6 H -0.026079 0.003138 -0.000019 -0.000681 0.000305 0.000363 7 H 0.558691 -0.000983 0.003887 0.004462 0.000384 0.003419 8 O -0.000983 8.415030 0.252546 -0.040656 0.003142 -0.001078 9 H 0.003887 0.252546 0.345405 0.006336 -0.000001 0.004030 10 H 0.004462 -0.040656 0.006336 0.550122 -0.000195 0.004942 11 H 0.000384 0.003142 -0.000001 -0.000195 0.558438 -0.028409 12 H 0.003419 -0.001078 0.004030 0.004942 -0.028409 0.577482 13 H 0.000004 0.007298 0.000078 0.000191 0.004002 -0.002142 14 H 0.000000 0.000075 -0.000038 -0.000105 -0.002497 -0.003038 15 H 0.000002 0.000120 0.000043 0.002982 -0.002755 0.004222 13 14 15 1 C 0.392918 0.393391 0.392405 2 C -0.036413 -0.037402 -0.039449 3 C -0.006515 0.004342 -0.003921 4 C 0.000104 -0.000074 -0.000077 5 H -0.000001 0.000001 0.000000 6 H -0.000011 -0.000002 0.000006 7 H 0.000004 0.000000 0.000002 8 O 0.007298 0.000075 0.000120 9 H 0.000078 -0.000038 0.000043 10 H 0.000191 -0.000105 0.002982 11 H 0.004002 -0.002497 -0.002755 12 H -0.002142 -0.003038 0.004222 13 H 0.511778 -0.026399 -0.026197 14 H -0.026399 0.541212 -0.027696 15 H -0.026197 -0.027696 0.543707 Mulliken charges: 1 1 C -0.478408 2 C -0.319931 3 C 0.165259 4 C -0.492223 5 H 0.181192 6 H 0.160842 7 H 0.144571 8 O -0.746274 9 H 0.424854 10 H 0.167327 11 H 0.156862 12 H 0.139787 13 H 0.181304 14 H 0.158230 15 H 0.156607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017734 2 C -0.023282 3 C 0.332586 4 C -0.005617 8 O -0.321420 Electronic spatial extent (au): = 520.8602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2019 Y= -1.4947 Z= 1.0235 Tot= 1.8227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8269 YY= -36.3904 ZZ= -30.8975 XY= 0.3477 XZ= -0.7011 YZ= 2.5453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1220 YY= -2.6855 ZZ= 2.8074 XY= 0.3477 XZ= -0.7011 YZ= 2.5453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6438 YYY= 0.5975 ZZZ= 2.2845 XYY= 0.3885 XXY= 2.0882 XXZ= 0.5843 XZZ= -2.3923 YZZ= 5.1727 YYZ= 3.3793 XYZ= -1.6373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3099 YYYY= -176.5659 ZZZZ= -67.8285 XXXY= -7.7127 XXXZ= 3.8543 YYYX= 0.0138 YYYZ= 9.9336 ZZZX= -3.6496 ZZZY= 4.6025 XXYY= -104.8787 XXZZ= -86.1287 YYZZ= -37.2600 XXYZ= 1.0409 YYXZ= -1.4832 ZZXY= -3.3042 N-N= 1.935129862085D+02 E-N=-9.300454045482D+02 KE= 2.317391352162D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.556086 29.146728 2 O -11.276577 16.012272 3 O -11.222115 16.005382 4 O -11.217761 16.002937 5 O -11.210006 16.003797 6 O -1.348726 2.453911 7 O -1.060328 1.431298 8 O -0.985722 1.340296 9 O -0.865760 1.364770 10 O -0.800179 1.342429 11 O -0.651444 1.354311 12 O -0.641320 1.385138 13 O -0.615331 1.247749 14 O -0.578186 1.026589 15 O -0.566811 1.144105 16 O -0.528678 1.465865 17 O -0.515042 1.141200 18 O -0.496411 1.480651 19 O -0.481841 1.137667 20 O -0.461095 1.467407 21 O -0.428376 1.915065 22 V 0.213272 0.890171 23 V 0.257322 0.812523 24 V 0.267852 0.942910 25 V 0.287241 1.022732 26 V 0.301273 0.836732 27 V 0.320311 0.823960 28 V 0.329218 0.936165 29 V 0.331046 0.937019 30 V 0.340169 0.856225 31 V 0.353183 0.844196 32 V 0.419775 1.502130 33 V 0.425753 1.333677 34 V 0.437812 1.488139 35 V 0.445394 1.322759 36 V 0.692723 1.651763 37 V 0.716137 1.724658 38 V 0.756005 1.758828 39 V 0.779067 1.907239 40 V 0.809558 2.048064 41 V 0.834763 2.159340 42 V 0.879397 2.144766 43 V 0.911772 2.776028 44 V 0.947840 2.672618 45 V 0.997879 2.422394 46 V 1.033753 2.548057 47 V 1.109033 2.723247 48 V 1.114612 2.778506 49 V 1.135778 2.753940 50 V 1.156078 2.506164 51 V 1.174181 2.535110 52 V 1.178828 2.475354 53 V 1.188351 2.685909 54 V 1.193730 2.386450 55 V 1.205095 2.734533 56 V 1.223027 2.660003 57 V 1.232919 2.692646 58 V 1.259621 2.796174 59 V 1.289546 2.571149 60 V 1.369348 3.320911 61 V 1.433804 3.570068 62 V 1.596021 2.510245 63 V 1.629204 2.464443 64 V 1.672418 2.563484 65 V 1.752092 2.567286 66 V 1.847058 2.782669 67 V 1.926544 2.813055 68 V 1.946394 2.759009 69 V 2.039616 3.004427 70 V 2.079478 3.019861 71 V 2.153504 3.095506 72 V 2.195333 3.132975 73 V 2.211492 3.251718 74 V 2.260481 3.305148 75 V 2.320462 3.301547 76 V 2.343876 3.363566 77 V 2.447524 3.618943 78 V 2.514996 3.572208 79 V 2.529022 3.569996 80 V 2.548223 3.590129 81 V 2.600092 3.659513 82 V 2.645163 3.663934 83 V 2.697720 3.701432 84 V 2.715993 3.834927 85 V 2.811415 3.884194 86 V 2.889643 4.024983 87 V 2.934831 4.050285 88 V 3.050390 4.234626 89 V 3.126037 4.370845 90 V 3.240610 4.552266 91 V 4.183747 10.423333 92 V 4.587046 10.255081 93 V 4.678215 10.323547 94 V 4.812215 10.377686 95 V 4.973133 10.445723 Total kinetic energy from orbitals= 2.317391352162D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: R-2-butanol (C4H10O) Storage needed: 27860 in NPA, 36625 in NBO ( 33553157 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99948 -11.07018 2 C 1 S Val( 2S) 1.09456 -0.27203 3 C 1 S Ryd( 3S) 0.00047 1.50191 4 C 1 S Ryd( 4S) 0.00001 4.67182 5 C 1 px Val( 2p) 1.10774 -0.03746 6 C 1 px Ryd( 3p) 0.00215 0.83947 7 C 1 py Val( 2p) 1.20825 -0.05720 8 C 1 py Ryd( 3p) 0.00201 0.85844 9 C 1 pz Val( 2p) 1.21454 -0.05853 10 C 1 pz Ryd( 3p) 0.00196 0.86903 11 C 1 dxy Ryd( 3d) 0.00113 2.40347 12 C 1 dxz Ryd( 3d) 0.00080 2.29949 13 C 1 dyz Ryd( 3d) 0.00063 2.22925 14 C 1 dx2y2 Ryd( 3d) 0.00147 2.44482 15 C 1 dz2 Ryd( 3d) 0.00199 2.52746 16 C 2 S Cor( 1S) 1.99931 -11.07441 17 C 2 S Val( 2S) 1.03849 -0.25483 18 C 2 S Ryd( 3S) 0.00108 1.58873 19 C 2 S Ryd( 4S) 0.00001 4.72207 20 C 2 px Val( 2p) 1.04982 -0.04233 21 C 2 px Ryd( 3p) 0.00250 0.88889 22 C 2 py Val( 2p) 1.16973 -0.05921 23 C 2 py Ryd( 3p) 0.00241 0.92071 24 C 2 pz Val( 2p) 1.18533 -0.06059 25 C 2 pz Ryd( 3p) 0.00255 0.95412 26 C 2 dxy Ryd( 3d) 0.00109 2.47260 27 C 2 dxz Ryd( 3d) 0.00075 2.33550 28 C 2 dyz Ryd( 3d) 0.00062 2.27975 29 C 2 dx2y2 Ryd( 3d) 0.00165 2.49030 30 C 2 dz2 Ryd( 3d) 0.00220 2.54635 31 C 3 S Cor( 1S) 1.99912 -11.14189 32 C 3 S Val( 2S) 0.94548 -0.20622 33 C 3 S Ryd( 3S) 0.00162 1.57111 34 C 3 S Ryd( 4S) 0.00006 4.74609 35 C 3 px Val( 2p) 1.01849 -0.02786 36 C 3 px Ryd( 3p) 0.00305 0.96807 37 C 3 py Val( 2p) 0.72683 0.04686 38 C 3 py Ryd( 3p) 0.00658 0.92550 39 C 3 pz Val( 2p) 1.13589 -0.05276 40 C 3 pz Ryd( 3p) 0.00270 1.02904 41 C 3 dxy Ryd( 3d) 0.00243 2.52061 42 C 3 dxz Ryd( 3d) 0.00084 2.35674 43 C 3 dyz Ryd( 3d) 0.00144 2.34905 44 C 3 dx2y2 Ryd( 3d) 0.00234 2.54332 45 C 3 dz2 Ryd( 3d) 0.00288 2.57059 46 C 4 S Cor( 1S) 1.99942 -11.07589 47 C 4 S Val( 2S) 1.10322 -0.28985 48 C 4 S Ryd( 3S) 0.00047 1.48750 49 C 4 S Ryd( 4S) 0.00001 4.66701 50 C 4 px Val( 2p) 1.13231 -0.05971 51 C 4 px Ryd( 3p) 0.00178 0.81225 52 C 4 py Val( 2p) 1.20260 -0.06828 53 C 4 py Ryd( 3p) 0.00209 0.86290 54 C 4 pz Val( 2p) 1.21348 -0.07071 55 C 4 pz Ryd( 3p) 0.00170 0.86372 56 C 4 dxy Ryd( 3d) 0.00124 2.42936 57 C 4 dxz Ryd( 3d) 0.00067 2.27595 58 C 4 dyz Ryd( 3d) 0.00072 2.27415 59 C 4 dx2y2 Ryd( 3d) 0.00142 2.41035 60 C 4 dz2 Ryd( 3d) 0.00203 2.51808 61 H 5 S Val( 1S) 0.76906 0.18213 62 H 5 S Ryd( 2S) 0.00096 0.82270 63 H 6 S Val( 1S) 0.77958 0.16349 64 H 6 S Ryd( 2S) 0.00068 0.82984 65 H 7 S Val( 1S) 0.79456 0.14812 66 H 7 S Ryd( 2S) 0.00113 0.84203 67 O 8 S Cor( 1S) 1.99984 -20.35343 68 O 8 S Val( 2S) 1.68577 -1.12327 69 O 8 S Ryd( 3S) 0.00105 1.68349 70 O 8 S Ryd( 4S) 0.00002 4.06567 71 O 8 px Val( 2p) 1.96203 -0.47141 72 O 8 px Ryd( 3p) 0.00231 1.34084 73 O 8 py Val( 2p) 1.59502 -0.37782 74 O 8 py Ryd( 3p) 0.00163 1.36700 75 O 8 pz Val( 2p) 1.54837 -0.34404 76 O 8 pz Ryd( 3p) 0.00147 1.48775 77 O 8 dxy Ryd( 3d) 0.00116 2.32986 78 O 8 dxz Ryd( 3d) 0.00078 2.15848 79 O 8 dyz Ryd( 3d) 0.00121 2.39907 80 O 8 dx2y2 Ryd( 3d) 0.00185 2.64797 81 O 8 dz2 Ryd( 3d) 0.00237 2.74614 82 H 9 S Val( 1S) 0.52826 0.29190 83 H 9 S Ryd( 2S) 0.00153 0.81730 84 H 10 S Val( 1S) 0.78923 0.18205 85 H 10 S Ryd( 2S) 0.00177 0.80647 86 H 11 S Val( 1S) 0.77948 0.16996 87 H 11 S Ryd( 2S) 0.00119 0.83626 88 H 12 S Val( 1S) 0.79440 0.15445 89 H 12 S Ryd( 2S) 0.00168 0.84752 90 H 13 S Val( 1S) 0.77080 0.19308 91 H 13 S Ryd( 2S) 0.00116 0.85191 92 H 14 S Val( 1S) 0.78333 0.17683 93 H 14 S Ryd( 2S) 0.00065 0.82497 94 H 15 S Val( 1S) 0.78716 0.17197 95 H 15 S Ryd( 2S) 0.00089 0.84284 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.63720 1.99948 4.62508 0.01263 6.63720 C 2 -0.45753 1.99931 4.44337 0.01486 6.45753 C 3 0.15025 1.99912 3.82669 0.02394 5.84975 C 4 -0.66314 1.99942 4.65160 0.01212 6.66314 H 5 0.22998 0.00000 0.76906 0.00096 0.77002 H 6 0.21975 0.00000 0.77958 0.00068 0.78025 H 7 0.20431 0.00000 0.79456 0.00113 0.79569 O 8 -0.80489 1.99984 6.79118 0.01387 8.80489 H 9 0.47022 0.00000 0.52826 0.00153 0.52978 H 10 0.20900 0.00000 0.78923 0.00177 0.79100 H 11 0.21934 0.00000 0.77948 0.00119 0.78066 H 12 0.20393 0.00000 0.79440 0.00168 0.79607 H 13 0.22804 0.00000 0.77080 0.00116 0.77196 H 14 0.21601 0.00000 0.78333 0.00065 0.78399 H 15 0.21195 0.00000 0.78716 0.00089 0.78805 ======================================================================= * Total * 0.00000 9.99717 31.91379 0.08904 42.00000 Natural Population -------------------------------------------------------- Core 9.99717 ( 99.9717% of 10) Valence 31.91379 ( 99.7306% of 32) Natural Minimal Basis 41.91096 ( 99.7880% of 42) Natural Rydberg Basis 0.08904 ( 0.2120% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.53)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.04)2p( 3.40)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.95)2p( 2.88)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.10)2p( 3.55)3p( 0.01)3d( 0.01) H 5 1S( 0.77) H 6 1S( 0.78) H 7 1S( 0.79) O 8 [core]2S( 1.69)2p( 5.11)3p( 0.01)3d( 0.01) H 9 1S( 0.53) H 10 1S( 0.79) H 11 1S( 0.78) H 12 1S( 0.79) H 13 1S( 0.77) H 14 1S( 0.78) H 15 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.79186 0.20814 5 14 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99718 ( 99.972% of 10) Valence Lewis 31.79468 ( 99.358% of 32) ================== ============================ Total Lewis 41.79186 ( 99.504% of 42) ----------------------------------------------------- Valence non-Lewis 0.15894 ( 0.378% of 42) Rydberg non-Lewis 0.04921 ( 0.117% of 42) ================== ============================ Total non-Lewis 0.20814 ( 0.496% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99141) BD ( 1) C 1 - C 2 ( 49.18%) 0.7013* C 1 s( 28.01%)p 2.57( 71.88%)d 0.00( 0.11%) 0.0002 0.5291 -0.0124 0.0014 -0.7370 -0.0042 -0.3638 -0.0145 0.2073 0.0108 0.0211 -0.0119 -0.0057 0.0162 -0.0133 ( 50.82%) 0.7129* C 2 s( 27.61%)p 2.62( 72.29%)d 0.00( 0.10%) 0.0001 0.5252 -0.0146 0.0007 0.7418 0.0149 0.3597 -0.0075 -0.2069 0.0052 0.0210 -0.0125 -0.0061 0.0152 -0.0131 2. (1.99143) BD ( 1) C 1 - H 13 ( 61.50%) 0.7842* C 1 s( 24.24%)p 3.12( 75.64%)d 0.01( 0.12%) 0.0000 0.4923 0.0044 -0.0003 0.0117 0.0149 0.8329 -0.0020 0.2493 -0.0061 -0.0003 0.0000 0.0170 -0.0277 -0.0129 ( 38.50%) 0.6205* H 13 s(100.00%) 1.0000 0.0014 3. (1.99147) BD ( 1) C 1 - H 14 ( 60.78%) 0.7796* C 1 s( 24.10%)p 3.14( 75.78%)d 0.01( 0.12%) 0.0000 0.4909 0.0016 -0.0006 0.6633 0.0041 -0.4137 0.0127 0.3827 -0.0090 -0.0225 0.0204 -0.0132 0.0100 -0.0072 ( 39.22%) 0.6263* H 14 s(100.00%) 1.0000 0.0002 4. (1.99152) BD ( 1) C 1 - H 15 ( 60.66%) 0.7789* C 1 s( 23.65%)p 3.22( 76.23%)d 0.01( 0.13%) 0.0000 -0.4863 -0.0045 0.0004 -0.1203 -0.0168 0.0302 -0.0064 0.8640 -0.0052 0.0004 0.0072 -0.0028 -0.0004 -0.0346 ( 39.34%) 0.6272* H 15 s(100.00%) -1.0000 -0.0009 5. (1.98632) BD ( 1) C 2 - C 3 ( 50.75%) 0.7124* C 2 s( 27.31%)p 2.66( 72.57%)d 0.00( 0.11%) 0.0002 0.5226 -0.0073 0.0012 -0.6637 -0.0045 0.4089 0.0051 -0.3436 -0.0029 -0.0221 0.0180 -0.0108 0.0114 -0.0085 ( 49.25%) 0.7018* C 3 s( 28.67%)p 2.48( 71.20%)d 0.00( 0.13%) 0.0002 0.5355 -0.0002 0.0016 0.6665 0.0000 -0.3772 -0.0061 0.3542 -0.0052 -0.0234 0.0192 -0.0132 0.0122 -0.0066 6. (1.98125) BD ( 1) C 2 - H 11 ( 60.99%) 0.7810* C 2 s( 22.91%)p 3.36( 76.96%)d 0.01( 0.13%) 0.0001 -0.4786 -0.0088 0.0009 0.0050 -0.0061 0.8374 -0.0041 0.2607 -0.0170 -0.0017 -0.0010 -0.0184 0.0285 0.0128 ( 39.01%) 0.6246* H 11 s(100.00%) -1.0000 -0.0015 7. (1.98293) BD ( 1) C 2 - H 12 ( 60.35%) 0.7769* C 2 s( 22.19%)p 3.50( 77.68%)d 0.01( 0.13%) -0.0001 0.4709 0.0100 -0.0008 -0.0865 0.0089 -0.0039 -0.0171 0.8768 -0.0084 -0.0004 -0.0082 0.0007 0.0002 0.0358 ( 39.65%) 0.6297* H 12 s(100.00%) 1.0000 0.0027 8. (1.99082) BD ( 1) C 3 - C 4 ( 49.43%) 0.7031* C 3 s( 28.46%)p 2.51( 71.41%)d 0.00( 0.13%) 0.0001 0.5334 -0.0049 0.0013 -0.7379 -0.0083 -0.3595 0.0042 0.2003 -0.0142 0.0250 -0.0127 -0.0078 0.0177 -0.0128 ( 50.57%) 0.7111* C 4 s( 28.48%)p 2.51( 71.41%)d 0.00( 0.11%) 0.0003 0.5336 -0.0103 0.0017 0.7360 0.0037 0.3712 0.0155 -0.1853 -0.0079 0.0220 -0.0101 -0.0048 0.0166 -0.0139 9. (1.99428) BD ( 1) C 3 - O 8 ( 31.57%) 0.5619* C 3 s( 19.36%)p 4.15( 80.25%)d 0.02( 0.39%) -0.0001 0.4392 -0.0252 -0.0033 -0.0204 -0.0005 0.8492 0.0390 0.2815 -0.0141 -0.0024 -0.0010 0.0330 -0.0487 -0.0220 ( 68.43%) 0.8272* O 8 s( 32.25%)p 2.10( 67.62%)d 0.00( 0.13%) 0.0000 0.5679 0.0040 0.0003 0.0167 0.0004 -0.7909 0.0067 -0.2240 -0.0080 0.0010 -0.0006 0.0002 -0.0322 -0.0163 10. (1.97403) BD ( 1) C 3 - H 10 ( 60.68%) 0.7790* C 3 s( 23.54%)p 3.24( 76.30%)d 0.01( 0.16%) 0.0003 -0.4849 -0.0175 0.0011 -0.0948 0.0080 -0.0403 -0.0156 0.8669 -0.0229 -0.0003 0.0074 0.0028 -0.0025 -0.0387 ( 39.32%) 0.6271* H 10 s(100.00%) -1.0000 -0.0042 11. (1.99082) BD ( 1) C 4 - H 5 ( 61.50%) 0.7842* C 4 s( 24.25%)p 3.12( 75.63%)d 0.00( 0.12%) 0.0000 0.4924 0.0016 -0.0005 -0.6651 -0.0035 0.4392 -0.0133 -0.3476 0.0087 -0.0235 0.0185 -0.0125 0.0086 -0.0088 ( 38.50%) 0.6205* H 5 s(100.00%) 1.0000 0.0006 12. (1.98823) BD ( 1) C 4 - H 6 ( 60.95%) 0.7807* C 4 s( 24.00%)p 3.16( 75.87%)d 0.01( 0.12%) 0.0001 -0.4899 -0.0027 0.0005 0.0188 0.0178 0.8165 -0.0007 0.3023 -0.0050 0.0005 0.0004 -0.0198 0.0269 0.0112 ( 39.05%) 0.6249* H 6 s(100.00%) -1.0000 -0.0003 13. (1.99095) BD ( 1) C 4 - H 7 ( 60.31%) 0.7766* C 4 s( 23.25%)p 3.30( 76.62%)d 0.01( 0.13%) 0.0000 0.4822 0.0041 -0.0005 -0.1158 -0.0185 -0.0291 -0.0088 0.8669 -0.0054 0.0004 -0.0061 -0.0014 -0.0001 0.0351 ( 39.69%) 0.6300* H 7 s(100.00%) 1.0000 0.0013 14. (1.99115) BD ( 1) O 8 - H 9 ( 73.76%) 0.8588* O 8 s( 20.35%)p 3.91( 79.49%)d 0.01( 0.16%) -0.0001 0.4508 -0.0164 0.0020 -0.1241 -0.0021 0.0712 0.0267 0.8794 0.0170 0.0024 -0.0092 -0.0159 -0.0003 0.0359 ( 26.24%) 0.5123* H 9 s(100.00%) 1.0000 -0.0045 15. (1.99948) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99931) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99984) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.98613) LP ( 1) O 8 s( 47.36%)p 1.11( 52.58%)d 0.00( 0.06%) -0.0001 0.6882 0.0049 -0.0012 0.0456 -0.0002 0.6064 -0.0001 -0.3950 0.0031 -0.0027 0.0016 0.0197 0.0136 0.0009 21. (1.97196) LP ( 2) O 8 s( 0.02%)p99.99( 99.89%)d 3.87( 0.09%) 0.0000 0.0153 0.0010 -0.0001 0.9906 -0.0091 -0.0055 0.0000 0.1324 -0.0009 -0.0234 0.0181 -0.0032 -0.0031 0.0045 22. (0.00311) RY*( 1) C 1 s( 3.05%)p30.06( 91.54%)d 1.78( 5.41%) 0.0000 -0.0099 0.1741 0.0057 0.0131 0.6679 -0.0132 -0.5442 0.0123 0.4155 0.1043 -0.1083 -0.0226 -0.1646 0.0626 23. (0.00191) RY*( 2) C 1 s( 0.02%)p99.99( 87.90%)d99.99( 12.08%) 0.0000 0.0004 0.0152 0.0017 0.0010 0.0352 -0.0128 -0.5393 -0.0174 -0.7658 0.1004 0.1727 0.0947 -0.1413 -0.2279 24. (0.00035) RY*( 3) C 1 s( 13.47%)p 6.06( 81.66%)d 0.36( 4.87%) 0.0000 -0.0093 0.3654 -0.0326 -0.0308 0.6333 -0.0080 0.5433 0.0046 -0.3454 -0.1597 0.1105 0.0239 0.0946 -0.0388 25. (0.00017) RY*( 4) C 1 s( 68.00%)p 0.20( 13.66%)d 0.27( 18.34%) 0.0000 0.0059 0.8073 0.1681 0.0042 -0.3113 0.0098 -0.1643 -0.0068 0.1117 0.0419 -0.0066 -0.0055 0.3755 -0.2014 26. (0.00001) RY*( 5) C 1 s( 13.40%)p 0.55( 7.33%)d 5.91( 79.27%) 27. (0.00001) RY*( 6) C 1 s( 0.01%)p99.99( 5.07%)d99.99( 94.92%) 28. (0.00000) RY*( 7) C 1 s( 0.06%)p90.57( 5.63%)d99.99( 94.30%) 29. (0.00000) RY*( 8) C 1 s( 0.40%)p 2.26( 0.89%)d99.99( 98.71%) 30. (0.00000) RY*( 9) C 1 s( 98.22%)p 0.01( 0.79%)d 0.01( 0.99%) 31. (0.00001) RY*(10) C 1 s( 3.37%)p 1.78( 6.01%)d26.90( 90.62%) 32. (0.00348) RY*( 1) C 2 s( 0.13%)p99.99( 92.05%)d59.94( 7.82%) 0.0000 -0.0025 0.0360 -0.0002 -0.0005 0.1896 -0.0169 -0.5803 -0.0299 -0.7393 -0.0416 -0.0686 -0.0776 0.0921 0.2393 33. (0.00270) RY*( 2) C 2 s( 9.01%)p 9.66( 87.02%)d 0.44( 3.97%) 0.0000 -0.0049 0.2994 0.0207 0.0011 0.7938 0.0090 0.4696 -0.0034 -0.1392 -0.0787 0.0747 -0.0476 -0.1384 0.0808 34. (0.00096) RY*( 3) C 2 s( 9.57%)p 6.88( 65.88%)d 2.57( 24.55%) 0.0000 0.0131 0.3087 0.0161 0.0093 -0.5137 0.0116 0.4489 -0.0089 -0.4393 0.1525 -0.2043 -0.0668 -0.3774 0.1833 35. (0.00034) RY*( 4) C 2 s( 79.46%)p 0.12( 9.84%)d 0.13( 10.70%) 0.0000 0.0007 0.8895 0.0583 0.0029 -0.1022 0.0068 -0.2406 -0.0043 0.1733 0.0082 0.0494 0.0181 0.2665 -0.1820 36. (0.00018) RY*( 5) C 2 s( 1.51%)p14.17( 21.41%)d51.01( 77.08%) 0.0000 -0.0052 0.0901 -0.0835 -0.0130 0.1380 0.0318 -0.3818 -0.0077 0.2191 0.4506 0.1561 0.1493 -0.7177 0.0770 37. (0.00011) RY*( 6) C 2 s( 0.18%)p36.43( 6.61%)d99.99( 93.20%) 0.0000 -0.0039 0.0395 0.0155 -0.0106 0.1197 0.0132 -0.1469 -0.0052 0.1730 -0.3468 -0.8569 0.0522 -0.2477 -0.1159 38. (0.00008) RY*( 7) C 2 s( 0.31%)p11.03( 3.40%)d99.99( 96.29%) 39. (0.00007) RY*( 8) C 2 s( 7.17%)p 1.71( 12.24%)d11.24( 80.59%) 40. (0.00000) RY*( 9) C 2 s( 92.57%)p 0.01( 1.33%)d 0.07( 6.10%) 41. (0.00000) RY*(10) C 2 s( 0.07%)p10.07( 0.72%)d99.99( 99.21%) 42. (0.00601) RY*( 1) C 3 s( 8.92%)p10.06( 89.69%)d 0.16( 1.39%) 0.0000 0.0211 0.2955 -0.0377 -0.0088 -0.2958 0.0406 -0.8715 0.0131 0.2190 0.0073 0.0175 -0.1109 -0.0208 0.0294 43. (0.00303) RY*( 2) C 3 s( 2.46%)p35.08( 86.22%)d 4.60( 11.32%) 0.0000 -0.0126 0.1491 0.0469 0.0039 -0.7505 -0.0036 0.4010 0.0329 0.3702 0.1430 0.0430 0.0489 0.0455 0.2940 44. (0.00235) RY*( 3) C 3 s( 1.94%)p37.01( 71.65%)d13.65( 26.42%) 0.0000 0.0083 0.1385 0.0100 -0.0185 0.4876 0.0184 0.0727 0.0389 0.6865 -0.2687 -0.1447 -0.1198 0.1878 0.3484 45. (0.00147) RY*( 4) C 3 s( 0.14%)p63.99( 8.85%)d99.99( 91.01%) 0.0000 0.0049 0.0352 -0.0109 0.0266 0.2722 0.0097 -0.0502 0.0114 0.1045 0.9342 0.0772 0.0603 0.1147 0.1209 46. (0.00083) RY*( 5) C 3 s( 1.05%)p10.08( 10.56%)d84.42( 88.40%) 0.0000 0.0029 0.0863 0.0550 -0.0023 0.0298 -0.0004 -0.1423 0.0132 -0.2903 -0.1288 -0.0626 0.7320 0.3046 0.4846 47. (0.00058) RY*( 6) C 3 s( 5.51%)p 0.41( 2.27%)d16.73( 92.22%) 0.0000 -0.0026 0.2340 0.0191 0.0000 0.1158 -0.0528 0.0409 0.0062 0.0691 0.0432 -0.1946 0.2770 -0.8884 0.1285 48. (0.00024) RY*( 7) C 3 s( 80.03%)p 0.11( 9.08%)d 0.14( 10.89%) 0.0000 0.0003 0.8868 0.1174 -0.0026 0.1073 0.0174 0.2073 0.0043 -0.1898 -0.0234 0.1004 -0.0463 0.1687 -0.2601 49. (0.00016) RY*( 8) C 3 s( 0.12%)p14.68( 1.70%)d99.99( 98.18%) 0.0000 -0.0012 0.0286 0.0185 0.0275 -0.1055 0.0063 0.0080 0.0050 -0.0708 0.1186 -0.9574 -0.0622 0.1643 -0.1420 50. (0.00006) RY*( 9) C 3 s( 36.94%)p 0.39( 14.26%)d 1.32( 48.80%) 51. (0.00000) RY*(10) C 3 s( 62.88%)p 0.10( 6.56%)d 0.49( 30.55%) 52. (0.00249) RY*( 1) C 4 s( 2.23%)p40.29( 89.70%)d 3.63( 8.08%) 0.0000 -0.0085 0.1485 0.0116 -0.0163 -0.5698 0.0126 0.5308 -0.0144 -0.5384 0.1228 -0.1603 -0.0442 -0.1446 0.1310 53. (0.00162) RY*( 2) C 4 s( 0.02%)p99.99( 94.38%)d99.99( 5.60%) 0.0000 0.0010 0.0019 0.0139 -0.0089 -0.0245 0.0053 0.7018 0.0172 0.6711 0.0769 0.1119 0.0590 -0.0588 -0.1750 54. (0.00045) RY*( 3) C 4 s( 50.00%)p 0.85( 42.64%)d 0.15( 7.36%) 0.0000 -0.0084 0.7069 0.0177 0.0204 -0.4966 0.0052 -0.3139 -0.0022 0.2842 -0.0463 0.0831 0.0347 0.2206 -0.1212 55. (0.00019) RY*( 4) C 4 s( 22.63%)p 2.03( 45.93%)d 1.39( 31.45%) 0.0000 0.0109 0.4660 0.0946 -0.0170 0.5484 -0.0252 0.3068 0.0038 -0.2520 0.0467 -0.1218 -0.1043 0.5307 -0.0705 56. (0.00009) RY*( 5) C 4 s( 10.77%)p 0.98( 10.53%)d 7.30( 78.70%) 57. (0.00000) RY*( 6) C 4 s( 3.37%)p 1.01( 3.39%)d27.64( 93.23%) 58. (0.00001) RY*( 7) C 4 s( 3.26%)p 2.02( 6.58%)d27.62( 90.15%) 59. (0.00000) RY*( 8) C 4 s( 0.96%)p 0.76( 0.73%)d99.99( 98.31%) 60. (0.00000) RY*( 9) C 4 s( 97.51%)p 0.01( 0.99%)d 0.02( 1.49%) 61. (0.00001) RY*(10) C 4 s( 9.26%)p 0.60( 5.59%)d 9.19( 85.15%) 62. (0.00096) RY*( 1) H 5 s(100.00%) -0.0006 1.0000 63. (0.00068) RY*( 1) H 6 s(100.00%) -0.0003 1.0000 64. (0.00113) RY*( 1) H 7 s(100.00%) -0.0013 1.0000 65. (0.00222) RY*( 1) O 8 s( 0.28%)p99.99( 96.99%)d 9.81( 2.73%) 0.0000 -0.0009 0.0527 0.0023 -0.0051 -0.9807 0.0007 0.0325 -0.0009 -0.0835 0.1640 0.0033 0.0199 0.0017 -0.0054 66. (0.00144) RY*( 2) O 8 s( 9.63%)p 8.34( 80.31%)d 1.04( 10.06%) 0.0000 0.0062 0.3102 -0.0022 -0.0014 -0.0634 -0.0012 -0.4416 0.0089 0.7772 0.0157 0.0487 -0.1672 -0.0376 -0.2619 67. (0.00073) RY*( 3) O 8 s( 63.48%)p 0.53( 33.75%)d 0.04( 2.78%) 0.0000 -0.0088 0.7909 0.0958 -0.0009 0.0598 0.0087 0.5778 0.0041 -0.0012 -0.0186 -0.0102 0.0416 -0.1462 -0.0649 68. (0.00003) RY*( 4) O 8 s( 12.57%)p 5.47( 68.72%)d 1.49( 18.71%) 69. (0.00000) RY*( 5) O 8 s( 99.73%)p 0.00( 0.17%)d 0.00( 0.10%) 70. (0.00000) RY*( 6) O 8 s( 0.02%)p99.99( 2.89%)d99.99( 97.09%) 71. (0.00000) RY*( 7) O 8 s( 0.03%)p 9.22( 0.29%)d99.99( 99.68%) 72. (0.00000) RY*( 8) O 8 s( 0.01%)p99.99( 3.54%)d99.99( 96.45%) 73. (0.00001) RY*( 9) O 8 s( 8.85%)p 0.95( 8.40%)d 9.35( 82.75%) 74. (0.00000) RY*(10) O 8 s( 5.41%)p 1.00( 5.39%)d16.50( 89.21%) 75. (0.00154) RY*( 1) H 9 s(100.00%) 0.0045 1.0000 76. (0.00179) RY*( 1) H 10 s(100.00%) -0.0042 1.0000 77. (0.00119) RY*( 1) H 11 s(100.00%) -0.0015 1.0000 78. (0.00168) RY*( 1) H 12 s(100.00%) -0.0027 1.0000 79. (0.00117) RY*( 1) H 13 s(100.00%) -0.0014 1.0000 80. (0.00065) RY*( 1) H 14 s(100.00%) -0.0002 1.0000 81. (0.00089) RY*( 1) H 15 s(100.00%) -0.0009 1.0000 82. (0.00577) BD*( 1) C 1 - C 2 ( 50.82%) 0.7129* C 1 s( 28.01%)p 2.57( 71.88%)d 0.00( 0.11%) 0.0002 0.5291 -0.0124 0.0014 -0.7370 -0.0042 -0.3638 -0.0145 0.2073 0.0108 0.0211 -0.0119 -0.0057 0.0162 -0.0133 ( 49.18%) -0.7013* C 2 s( 27.61%)p 2.62( 72.29%)d 0.00( 0.10%) 0.0001 0.5252 -0.0146 0.0007 0.7418 0.0149 0.3597 -0.0075 -0.2069 0.0052 0.0210 -0.0125 -0.0061 0.0152 -0.0131 83. (0.00668) BD*( 1) C 1 - H 13 ( 38.50%) 0.6205* C 1 s( 24.24%)p 3.12( 75.64%)d 0.01( 0.12%) 0.0000 -0.4923 -0.0044 0.0003 -0.0117 -0.0149 -0.8329 0.0020 -0.2493 0.0061 0.0003 0.0000 -0.0170 0.0277 0.0129 ( 61.50%) -0.7842* H 13 s(100.00%) -1.0000 -0.0014 84. (0.00376) BD*( 1) C 1 - H 14 ( 39.22%) 0.6263* C 1 s( 24.10%)p 3.14( 75.78%)d 0.01( 0.12%) 0.0000 -0.4909 -0.0016 0.0006 -0.6633 -0.0041 0.4137 -0.0127 -0.3827 0.0090 0.0225 -0.0204 0.0132 -0.0100 0.0072 ( 60.78%) -0.7796* H 14 s(100.00%) -1.0000 -0.0002 85. (0.00626) BD*( 1) C 1 - H 15 ( 39.34%) 0.6272* C 1 s( 23.65%)p 3.22( 76.23%)d 0.01( 0.13%) 0.0000 0.4863 0.0045 -0.0004 0.1203 0.0168 -0.0302 0.0064 -0.8640 0.0052 -0.0004 -0.0072 0.0028 0.0004 0.0346 ( 60.66%) -0.7789* H 15 s(100.00%) 1.0000 0.0009 86. (0.02572) BD*( 1) C 2 - C 3 ( 49.25%) 0.7018* C 2 s( 27.31%)p 2.66( 72.57%)d 0.00( 0.11%) -0.0002 -0.5226 0.0073 -0.0012 0.6637 0.0045 -0.4089 -0.0051 0.3436 0.0029 0.0221 -0.0180 0.0108 -0.0114 0.0085 ( 50.75%) -0.7124* C 3 s( 28.67%)p 2.48( 71.20%)d 0.00( 0.13%) -0.0002 -0.5355 0.0002 -0.0016 -0.6665 0.0000 0.3772 0.0061 -0.3542 0.0052 0.0234 -0.0192 0.0132 -0.0122 0.0066 87. (0.01083) BD*( 1) C 2 - H 11 ( 39.01%) 0.6246* C 2 s( 22.91%)p 3.36( 76.96%)d 0.01( 0.13%) -0.0001 0.4786 0.0088 -0.0009 -0.0050 0.0061 -0.8374 0.0041 -0.2607 0.0170 0.0017 0.0010 0.0184 -0.0285 -0.0128 ( 60.99%) -0.7810* H 11 s(100.00%) 1.0000 0.0015 88. (0.01364) BD*( 1) C 2 - H 12 ( 39.65%) 0.6297* C 2 s( 22.19%)p 3.50( 77.68%)d 0.01( 0.13%) 0.0001 -0.4709 -0.0100 0.0008 0.0865 -0.0089 0.0039 0.0171 -0.8768 0.0084 0.0004 0.0082 -0.0007 -0.0002 -0.0358 ( 60.35%) -0.7769* H 12 s(100.00%) -1.0000 -0.0027 89. (0.01754) BD*( 1) C 3 - C 4 ( 50.57%) 0.7111* C 3 s( 28.46%)p 2.51( 71.41%)d 0.00( 0.13%) 0.0001 0.5334 -0.0049 0.0013 -0.7379 -0.0083 -0.3595 0.0042 0.2003 -0.0142 0.0250 -0.0127 -0.0078 0.0177 -0.0128 ( 49.43%) -0.7031* C 4 s( 28.48%)p 2.51( 71.41%)d 0.00( 0.11%) 0.0003 0.5336 -0.0103 0.0017 0.7360 0.0037 0.3712 0.0155 -0.1853 -0.0079 0.0220 -0.0101 -0.0048 0.0166 -0.0139 90. (0.02292) BD*( 1) C 3 - O 8 ( 68.43%) 0.8272* C 3 s( 19.36%)p 4.15( 80.25%)d 0.02( 0.39%) -0.0001 0.4392 -0.0252 -0.0033 -0.0204 -0.0005 0.8492 0.0390 0.2815 -0.0141 -0.0024 -0.0010 0.0330 -0.0487 -0.0220 ( 31.57%) -0.5619* O 8 s( 32.25%)p 2.10( 67.62%)d 0.00( 0.13%) 0.0000 0.5679 0.0040 0.0003 0.0167 0.0004 -0.7909 0.0067 -0.2240 -0.0080 0.0010 -0.0006 0.0002 -0.0322 -0.0163 91. (0.02144) BD*( 1) C 3 - H 10 ( 39.32%) 0.6271* C 3 s( 23.54%)p 3.24( 76.30%)d 0.01( 0.16%) -0.0003 0.4849 0.0175 -0.0011 0.0948 -0.0080 0.0403 0.0156 -0.8669 0.0229 0.0003 -0.0074 -0.0028 0.0025 0.0387 ( 60.68%) -0.7790* H 10 s(100.00%) 1.0000 0.0042 92. (0.00428) BD*( 1) C 4 - H 5 ( 38.50%) 0.6205* C 4 s( 24.25%)p 3.12( 75.63%)d 0.00( 0.12%) 0.0000 -0.4924 -0.0016 0.0005 0.6651 0.0035 -0.4392 0.0133 0.3476 -0.0087 0.0235 -0.0185 0.0125 -0.0086 0.0088 ( 61.50%) -0.7842* H 5 s(100.00%) -1.0000 -0.0006 93. (0.00507) BD*( 1) C 4 - H 6 ( 39.05%) 0.6249* C 4 s( 24.00%)p 3.16( 75.87%)d 0.01( 0.12%) -0.0001 0.4899 0.0027 -0.0005 -0.0188 -0.0178 -0.8165 0.0007 -0.3023 0.0050 -0.0005 -0.0004 0.0198 -0.0269 -0.0112 ( 60.95%) -0.7807* H 6 s(100.00%) 1.0000 0.0003 94. (0.00729) BD*( 1) C 4 - H 7 ( 39.69%) 0.6300* C 4 s( 23.25%)p 3.30( 76.62%)d 0.01( 0.13%) 0.0000 -0.4822 -0.0041 0.0005 0.1158 0.0185 0.0291 0.0088 -0.8669 0.0054 -0.0004 0.0061 0.0014 0.0001 -0.0351 ( 60.31%) -0.7766* H 7 s(100.00%) -1.0000 -0.0013 95. (0.00775) BD*( 1) O 8 - H 9 ( 26.24%) 0.5123* O 8 s( 20.35%)p 3.91( 79.49%)d 0.01( 0.16%) 0.0001 -0.4508 0.0164 -0.0020 0.1241 0.0021 -0.0712 -0.0267 -0.8794 -0.0170 -0.0024 0.0092 0.0159 0.0003 -0.0359 ( 73.76%) -0.8588* H 9 s(100.00%) -1.0000 0.0045 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 75.9 205.9 75.3 207.0 1.2 103.6 25.0 1.1 2. BD ( 1) C 1 - H 13 73.6 89.3 73.7 88.2 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 113.5 149.0 -- -- -- 65.6 330.1 1.4 6. BD ( 1) C 2 - H 11 107.0 269.1 106.3 270.1 1.2 -- -- -- 7. BD ( 1) C 2 - H 12 6.5 184.7 5.3 195.2 1.6 -- -- -- 8. BD ( 1) C 3 - C 4 77.4 207.2 77.3 205.5 1.7 -- -- -- 10. BD ( 1) C 3 - H 10 173.2 18.2 173.0 32.8 1.7 -- -- -- 11. BD ( 1) C 4 - H 5 113.6 146.1 113.1 147.5 1.4 -- -- -- 12. BD ( 1) C 4 - H 6 110.2 268.6 110.0 267.4 1.1 -- -- -- 13. BD ( 1) C 4 - H 7 7.7 194.9 9.2 195.8 1.5 -- -- -- 14. BD ( 1) O 8 - H 9 8.2 175.9 10.1 142.2 5.6 -- -- -- 20. LP ( 1) O 8 -- -- 122.8 85.7 -- -- -- -- 21. LP ( 2) O 8 -- -- 82.4 359.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 1.70 1.81 0.050 1. BD ( 1) C 1 - C 2 / 83. BD*( 1) C 1 - H 13 0.54 1.52 0.026 1. BD ( 1) C 1 - C 2 / 84. BD*( 1) C 1 - H 14 0.53 1.51 0.025 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 2 - C 3 0.94 1.44 0.033 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 2 - H 11 0.65 1.50 0.028 1. BD ( 1) C 1 - C 2 / 88. BD*( 1) C 2 - H 12 0.60 1.48 0.027 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 3 - C 4 2.59 1.44 0.055 2. BD ( 1) C 1 - H 13 / 32. RY*( 1) C 2 1.01 1.89 0.039 2. BD ( 1) C 1 - H 13 / 87. BD*( 1) C 2 - H 11 3.82 1.37 0.065 3. BD ( 1) C 1 - H 14 / 34. RY*( 3) C 2 0.78 1.96 0.035 3. BD ( 1) C 1 - H 14 / 86. BD*( 1) C 2 - C 3 3.99 1.32 0.065 4. BD ( 1) C 1 - H 15 / 32. RY*( 1) C 2 0.80 1.89 0.035 4. BD ( 1) C 1 - H 15 / 88. BD*( 1) C 2 - H 12 3.87 1.36 0.065 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.73 1.88 0.051 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 1.66 1.89 0.050 5. BD ( 1) C 2 - C 3 / 65. RY*( 1) O 8 0.97 2.14 0.041 5. BD ( 1) C 2 - C 3 / 82. BD*( 1) C 1 - C 2 0.87 1.46 0.032 5. BD ( 1) C 2 - C 3 / 84. BD*( 1) C 1 - H 14 1.83 1.53 0.047 5. BD ( 1) C 2 - C 3 / 87. BD*( 1) C 2 - H 11 0.56 1.51 0.026 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 2 - H 12 0.52 1.50 0.025 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 3 - C 4 0.58 1.46 0.026 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 3 - H 10 0.63 1.54 0.028 5. BD ( 1) C 2 - C 3 / 92. BD*( 1) C 4 - H 5 1.94 1.52 0.049 6. BD ( 1) C 2 - H 11 / 23. RY*( 2) C 1 0.95 1.74 0.036 6. BD ( 1) C 2 - H 11 / 44. RY*( 3) C 3 0.72 2.11 0.035 6. BD ( 1) C 2 - H 11 / 83. BD*( 1) C 1 - H 13 3.50 1.40 0.063 6. BD ( 1) C 2 - H 11 / 90. BD*( 1) C 3 - O 8 6.04 1.23 0.077 7. BD ( 1) C 2 - H 12 / 23. RY*( 2) C 1 1.02 1.74 0.038 7. BD ( 1) C 2 - H 12 / 43. RY*( 2) C 3 1.22 1.87 0.043 7. BD ( 1) C 2 - H 12 / 85. BD*( 1) C 1 - H 15 3.60 1.38 0.063 7. BD ( 1) C 2 - H 12 / 90. BD*( 1) C 3 - O 8 0.58 1.22 0.024 7. BD ( 1) C 2 - H 12 / 91. BD*( 1) C 3 - H 10 3.84 1.40 0.065 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.67 1.88 0.050 8. BD ( 1) C 3 - C 4 / 65. RY*( 1) O 8 0.85 2.14 0.038 8. BD ( 1) C 3 - C 4 / 82. BD*( 1) C 1 - C 2 2.66 1.47 0.056 8. BD ( 1) C 3 - C 4 / 86. BD*( 1) C 2 - C 3 0.73 1.46 0.029 8. BD ( 1) C 3 - C 4 / 91. BD*( 1) C 3 - H 10 0.68 1.54 0.029 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 4 - H 5 0.63 1.53 0.028 8. BD ( 1) C 3 - C 4 / 93. BD*( 1) C 4 - H 6 0.58 1.52 0.026 9. BD ( 1) C 3 - O 8 / 87. BD*( 1) C 2 - H 11 1.56 1.76 0.047 9. BD ( 1) C 3 - O 8 / 93. BD*( 1) C 4 - H 6 1.58 1.75 0.047 10. BD ( 1) C 3 - H 10 / 32. RY*( 1) C 2 1.05 1.89 0.040 10. BD ( 1) C 3 - H 10 / 53. RY*( 2) C 4 0.93 1.66 0.035 10. BD ( 1) C 3 - H 10 / 66. RY*( 2) O 8 1.40 2.19 0.050 10. BD ( 1) C 3 - H 10 / 88. BD*( 1) C 2 - H 12 3.94 1.37 0.066 10. BD ( 1) C 3 - H 10 / 94. BD*( 1) C 4 - H 7 3.92 1.36 0.065 10. BD ( 1) C 3 - H 10 / 95. BD*( 1) O 8 - H 9 3.87 1.38 0.066 11. BD ( 1) C 4 - H 5 / 42. RY*( 1) C 3 0.53 1.70 0.027 11. BD ( 1) C 4 - H 5 / 86. BD*( 1) C 2 - C 3 3.98 1.33 0.065 11. BD ( 1) C 4 - H 5 / 90. BD*( 1) C 3 - O 8 0.70 1.23 0.026 12. BD ( 1) C 4 - H 6 / 43. RY*( 2) C 3 0.89 1.88 0.037 12. BD ( 1) C 4 - H 6 / 90. BD*( 1) C 3 - O 8 5.71 1.24 0.075 13. BD ( 1) C 4 - H 7 / 44. RY*( 3) C 3 0.96 2.12 0.040 13. BD ( 1) C 4 - H 7 / 91. BD*( 1) C 3 - H 10 3.62 1.41 0.064 14. BD ( 1) O 8 - H 9 / 42. RY*( 1) C 3 2.66 1.94 0.064 14. BD ( 1) O 8 - H 9 / 46. RY*( 5) C 3 0.75 3.07 0.043 14. BD ( 1) O 8 - H 9 / 91. BD*( 1) C 3 - H 10 3.48 1.64 0.068 15. CR ( 1) C 1 / 33. RY*( 2) C 2 0.80 12.14 0.088 16. CR ( 1) C 2 / 24. RY*( 3) C 1 1.33 12.02 0.113 16. CR ( 1) C 2 / 43. RY*( 2) C 3 0.96 12.28 0.097 16. CR ( 1) C 2 / 44. RY*( 3) C 3 0.62 12.52 0.079 17. CR ( 1) C 3 / 54. RY*( 3) C 4 0.95 12.39 0.097 17. CR ( 1) C 3 / 90. BD*( 1) C 3 - O 8 1.45 11.71 0.117 18. CR ( 1) C 4 / 42. RY*( 1) C 3 0.60 12.10 0.076 19. CR ( 1) O 8 / 42. RY*( 1) C 3 2.06 21.38 0.187 20. LP ( 1) O 8 / 42. RY*( 1) C 3 3.54 1.86 0.073 20. LP ( 1) O 8 / 43. RY*( 2) C 3 0.53 2.03 0.029 20. LP ( 1) O 8 / 86. BD*( 1) C 2 - C 3 1.74 1.48 0.045 20. LP ( 1) O 8 / 89. BD*( 1) C 3 - C 4 1.66 1.49 0.044 20. LP ( 1) O 8 / 91. BD*( 1) C 3 - H 10 1.89 1.56 0.049 21. LP ( 2) O 8 / 45. RY*( 4) C 3 1.50 2.84 0.059 21. LP ( 2) O 8 / 86. BD*( 1) C 2 - C 3 7.12 1.13 0.080 21. LP ( 2) O 8 / 87. BD*( 1) C 2 - H 11 0.88 1.19 0.029 21. LP ( 2) O 8 / 89. BD*( 1) C 3 - C 4 6.74 1.13 0.078 21. LP ( 2) O 8 / 93. BD*( 1) C 4 - H 6 1.00 1.19 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10O) 1. BD ( 1) C 1 - C 2 1.99141 -0.78595 89(v),42(v),86(g),87(g) 88(g),83(g),84(g) 2. BD ( 1) C 1 - H 13 1.99143 -0.66022 87(v),32(v) 3. BD ( 1) C 1 - H 14 1.99147 -0.66304 86(v),34(v) 4. BD ( 1) C 1 - H 15 1.99152 -0.66092 88(v),32(v) 5. BD ( 1) C 2 - C 3 1.98632 -0.79989 92(v),84(v),22(v),52(v) 65(v),82(g),91(g),89(g) 87(g),88(g) 6. BD ( 1) C 2 - H 11 1.98125 -0.66235 90(v),83(v),23(v),44(v) 7. BD ( 1) C 2 - H 12 1.98293 -0.66063 91(v),85(v),43(v),23(v) 90(v) 8. BD ( 1) C 3 - C 4 1.99082 -0.80636 82(v),33(v),65(v),86(g) 91(g),92(g),93(g) 9. BD ( 1) C 3 - O 8 1.99428 -1.04345 93(v),87(v) 10. BD ( 1) C 3 - H 10 1.97403 -0.66703 88(v),94(v),95(v),66(v) 32(v),53(v) 11. BD ( 1) C 4 - H 5 1.99082 -0.67075 86(v),90(v),42(v) 12. BD ( 1) C 4 - H 6 1.98823 -0.67476 90(v),43(v) 13. BD ( 1) C 4 - H 7 1.99095 -0.67336 91(v),44(v) 14. BD ( 1) O 8 - H 9 1.99115 -0.90708 91(v),42(v),46(v) 15. CR ( 1) C 1 1.99948 -11.06996 33(v) 16. CR ( 1) C 2 1.99931 -11.07432 24(v),43(v),44(v) 17. CR ( 1) C 3 1.99913 -11.14188 90(g),54(v) 18. CR ( 1) C 4 1.99942 -11.07574 42(v) 19. CR ( 1) O 8 1.99984 -20.35379 42(v) 20. LP ( 1) O 8 1.98613 -0.82784 42(v),91(v),86(v),89(v) 43(v) 21. LP ( 2) O 8 1.97196 -0.47610 86(v),89(v),45(v),93(r) 87(r) 22. RY*( 1) C 1 0.00311 1.08155 23. RY*( 2) C 1 0.00191 1.08048 24. RY*( 3) C 1 0.00035 0.94190 25. RY*( 4) C 1 0.00017 1.70913 26. RY*( 5) C 1 0.00001 2.21117 27. RY*( 6) C 1 0.00001 2.32376 28. RY*( 7) C 1 0.00000 2.21673 29. RY*( 8) C 1 0.00000 2.17307 30. RY*( 9) C 1 0.00000 4.54727 31. RY*( 10) C 1 0.00001 2.33427 32. RY*( 1) C 2 0.00348 1.22652 33. RY*( 2) C 2 0.00270 1.06994 34. RY*( 3) C 2 0.00096 1.29649 35. RY*( 4) C 2 0.00034 1.65404 36. RY*( 5) C 2 0.00018 2.09409 37. RY*( 6) C 2 0.00011 2.12778 38. RY*( 7) C 2 0.00008 2.52405 39. RY*( 8) C 2 0.00007 2.40241 40. RY*( 9) C 2 0.00000 4.52131 41. RY*( 10) C 2 0.00000 2.25657 42. RY*( 1) C 3 0.00601 1.02832 43. RY*( 2) C 3 0.00303 1.20690 44. RY*( 3) C 3 0.00235 1.44474 45. RY*( 4) C 3 0.00147 2.36594 46. RY*( 5) C 3 0.00083 2.16275 47. RY*( 6) C 3 0.00058 2.50876 48. RY*( 7) C 3 0.00024 1.73588 49. RY*( 8) C 3 0.00016 2.35626 50. RY*( 9) C 3 0.00006 2.97036 51. RY*( 10) C 3 0.00000 3.76483 52. RY*( 1) C 4 0.00249 1.09270 53. RY*( 2) C 4 0.00162 0.98863 54. RY*( 3) C 4 0.00045 1.25171 55. RY*( 4) C 4 0.00019 1.48959 56. RY*( 5) C 4 0.00009 2.24868 57. RY*( 6) C 4 0.00000 2.36032 58. RY*( 7) C 4 0.00001 2.19405 59. RY*( 8) C 4 0.00000 2.18495 60. RY*( 9) C 4 0.00000 4.52716 61. RY*( 10) C 4 0.00001 2.23807 62. RY*( 1) H 5 0.00096 0.82225 63. RY*( 1) H 6 0.00068 0.82965 64. RY*( 1) H 7 0.00113 0.84114 65. RY*( 1) O 8 0.00222 1.33789 66. RY*( 2) O 8 0.00144 1.52188 67. RY*( 3) O 8 0.00073 1.82148 68. RY*( 4) O 8 0.00003 1.61490 69. RY*( 5) O 8 0.00000 4.10181 70. RY*( 6) O 8 0.00000 2.33241 71. RY*( 7) O 8 0.00000 2.15194 72. RY*( 8) O 8 0.00000 2.37998 73. RY*( 9) O 8 0.00001 2.33555 74. RY*( 10) O 8 0.00000 2.62904 75. RY*( 1) H 9 0.00154 0.81380 76. RY*( 1) H 10 0.00179 0.80357 77. RY*( 1) H 11 0.00119 0.83519 78. RY*( 1) H 12 0.00168 0.84567 79. RY*( 1) H 13 0.00117 0.85097 80. RY*( 1) H 14 0.00065 0.82481 81. RY*( 1) H 15 0.00089 0.84224 82. BD*( 1) C 1 - C 2 0.00577 0.66298 83. BD*( 1) C 1 - H 13 0.00668 0.73472 84. BD*( 1) C 1 - H 14 0.00376 0.72579 85. BD*( 1) C 1 - H 15 0.00626 0.71778 86. BD*( 1) C 2 - C 3 0.02572 0.65430 87. BD*( 1) C 2 - H 11 0.01083 0.71357 88. BD*( 1) C 2 - H 12 0.01364 0.69805 89. BD*( 1) C 3 - C 4 0.01754 0.65808 90. BD*( 1) C 3 - O 8 0.02292 0.56360 91. BD*( 1) C 3 - H 10 0.02144 0.73548 92. BD*( 1) C 4 - H 5 0.00428 0.72411 93. BD*( 1) C 4 - H 6 0.00507 0.71009 94. BD*( 1) C 4 - H 7 0.00729 0.69494 95. BD*( 1) O 8 - H 9 0.00775 0.71731 ------------------------------- Total Lewis 41.79186 ( 99.5044%) Valence non-Lewis 0.15894 ( 0.3784%) Rydberg non-Lewis 0.04921 ( 0.1172%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RMP2-FC\6-31G(d)\C4H10O1\ZDANOVSKAIA\07-Apr-20 19\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \R-2-butanol (C4H10O)\\0,1\C\C,1,1.524851726\C,2,1.525933974,1,112.847 6965\C,3,1.522090124,2,112.5928774,1,177.9348355,0\H,4,1.092567,3,110. 135534,2,178.932751,0\H,4,1.094245193,3,111.2924699,2,-60.24757447,0\H ,4,1.09641277,3,110.1978713,2,59.39406156,0\O,3,1.434950856,2,111.1009 541,1,-57.2967718,0\H,8,0.974198381,3,106.4836976,2,-64.85055766,0\H,3 ,1.096240711,2,108.914001,1,56.43717522,0\H,2,1.097221444,1,110.329958 1,3,122.0338711,0\H,2,1.099723846,1,110.1002819,3,-120.9706981,0\H,1,1 .091463893,2,110.3920443,3,57.22500685,0\H,1,1.09367137,2,111.2604595, 3,177.9815435,0\H,1,1.094372596,2,110.6272285,3,-62.03692792,0\\Versio n=EM64L-G09RevD.01\State=1-A\HF=-232.1479455\MP2=-232.8556346\RMSD=3.1 98e-09\PG=C01 [X(C4H10O1)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 13:10:01 2019.