Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513668/Gau-15993.inp" -scrdir="/scratch/webmo-13362/513668/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15994. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------------ C5H9O(-1) pentyne primary enolate C1 ------------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 0. C 1.39724 -0.58067 -0.26142 C 2.48716 -0.07482 0.7175 C 3.85502 -0.64866 0.51169 C 4.93603 0.10243 0.07295 H 4.65026 1.19364 -0.08511 O 6.13326 -0.22862 -0.16151 H 3.99949 -1.71459 0.70899 H 2.54431 1.02329 0.61392 H 2.08628 -0.25023 1.74222 H 1.35087 -1.67914 -0.20504 H 1.71763 -0.34668 -1.28608 H -0.75636 -0.38912 -0.69687 H -0.33826 -0.23278 1.01964 H 0.00457 1.09492 -0.09471 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 1.397237 -0.580666 -0.261424 3 6 0 2.487157 -0.074816 0.717502 4 6 0 3.855024 -0.648656 0.511693 5 6 0 4.936032 0.102429 0.072954 6 1 0 4.650264 1.193644 -0.085108 7 8 0 6.133261 -0.228617 -0.161512 8 1 0 3.999486 -1.714590 0.708987 9 1 0 2.544309 1.023291 0.613919 10 1 0 2.086279 -0.250225 1.742215 11 1 0 1.350870 -1.679136 -0.205038 12 1 0 1.717628 -0.346682 -1.286082 13 1 0 -0.756360 -0.389116 -0.696871 14 1 0 -0.338264 -0.232778 1.019636 15 1 0 0.004571 1.094924 -0.094706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535509 0.000000 3 C 2.589663 1.549873 0.000000 4 C 3.942562 2.577411 1.497568 0.000000 5 C 4.937634 3.619599 2.538473 1.387515 0.000000 6 H 4.801769 3.709643 2.632908 2.093477 1.139033 7 O 6.139645 4.750141 3.753717 2.412468 1.264090 8 H 4.408897 2.999863 2.230711 1.093622 2.140844 9 H 2.810254 2.157470 1.104461 2.126930 2.619345 10 H 2.729558 2.144421 1.114230 2.191208 3.321429 11 H 2.164807 1.100893 2.171652 2.801139 4.013059 12 H 2.173578 1.098782 2.163431 2.809207 3.522329 13 H 1.099600 2.205513 3.552413 4.774186 5.765204 14 H 1.099211 2.184972 2.845917 4.244364 5.369057 15 H 1.099022 2.185158 2.862028 4.270103 5.033137 6 7 8 9 10 6 H 0.000000 7 O 2.056196 0.000000 8 H 3.084141 2.742058 0.000000 9 H 2.225467 3.879323 3.102027 0.000000 10 H 3.463796 4.472439 2.621505 1.762012 0.000000 11 H 4.376442 4.997716 2.802118 3.065632 2.524759 12 H 3.523535 4.558115 3.325410 2.483995 3.052178 13 H 5.666654 6.912253 5.133360 3.821973 3.748203 14 H 5.304767 6.578432 4.594382 3.170417 2.529987 15 H 4.646752 6.270332 4.949610 2.637717 3.084998 11 12 13 14 15 11 H 0.000000 12 H 1.754594 0.000000 13 H 2.519220 2.543538 0.000000 14 H 2.538691 3.091278 1.773596 0.000000 15 H 3.085466 2.536172 1.773131 1.766943 0.000000 Stoichiometry C5H9O(1-) Framework group C1[X(C5H9O)] 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 -2.986757 0.219997 -0.141898 2 6 0 -1.589520 -0.360669 -0.403322 3 6 0 -0.499600 0.145181 0.575604 4 6 0 0.868267 -0.428659 0.369795 5 6 0 1.949275 0.322426 -0.068944 6 1 0 1.663507 1.413641 -0.227006 7 8 0 3.146504 -0.008620 -0.303410 8 1 0 1.012729 -1.494593 0.567089 9 1 0 -0.442448 1.243288 0.472021 10 1 0 -0.900478 -0.030228 1.600317 11 1 0 -1.635887 -1.459139 -0.346936 12 1 0 -1.269129 -0.126685 -1.427980 13 1 0 -3.743117 -0.169119 -0.838769 14 1 0 -3.325021 -0.012781 0.877738 15 1 0 -2.982186 1.314921 -0.236604 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8777630 1.2303098 1.2282933 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 216.5755287527 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.74D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -271.157012937 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0093 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.84587 -10.05100 -10.02890 -10.00882 -10.00072 Alpha occ. eigenvalues -- -9.92860 -0.73380 -0.63250 -0.55222 -0.47021 Alpha occ. eigenvalues -- -0.41278 -0.32662 -0.30531 -0.28357 -0.24446 Alpha occ. eigenvalues -- -0.23240 -0.19444 -0.18801 -0.18169 -0.15137 Alpha occ. eigenvalues -- -0.13342 -0.10986 0.01287 0.04786 Alpha virt. eigenvalues -- 0.22495 0.27113 0.27336 0.28328 0.29611 Alpha virt. eigenvalues -- 0.30625 0.31830 0.33338 0.36595 0.37304 Alpha virt. eigenvalues -- 0.38750 0.41313 0.47218 0.51360 0.61563 Alpha virt. eigenvalues -- 0.67669 0.68213 0.70107 0.71696 0.75246 Alpha virt. eigenvalues -- 0.78802 0.80856 0.83876 0.86173 0.87821 Alpha virt. eigenvalues -- 0.89560 0.91956 0.96706 0.99086 0.99711 Alpha virt. eigenvalues -- 1.01563 1.03363 1.04214 1.07022 1.07500 Alpha virt. eigenvalues -- 1.08730 1.10294 1.10872 1.12873 1.22952 Alpha virt. eigenvalues -- 1.24900 1.26809 1.31411 1.39031 1.51333 Alpha virt. eigenvalues -- 1.55505 1.60391 1.66554 1.69152 1.74758 Alpha virt. eigenvalues -- 1.79794 1.84915 1.89846 2.02252 2.03860 Alpha virt. eigenvalues -- 2.07055 2.07546 2.09433 2.11406 2.12464 Alpha virt. eigenvalues -- 2.16919 2.20284 2.26179 2.30278 2.37023 Alpha virt. eigenvalues -- 2.44212 2.45137 2.47072 2.53951 2.59855 Alpha virt. eigenvalues -- 2.70030 2.71974 2.81249 2.85917 2.88074 Alpha virt. eigenvalues -- 3.06826 3.15040 3.27368 4.11544 4.27347 Alpha virt. eigenvalues -- 4.36860 4.48261 4.65501 4.68545 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.84587 -10.05100 -10.02890 -10.00882 -10.00072 1 1 C 1S 0.00000 0.99293 -0.00479 0.00005 -0.00000 2 2S -0.00000 0.04989 -0.00049 -0.00015 -0.00000 3 2PX 0.00001 -0.00018 -0.00008 -0.00011 -0.00000 4 2PY 0.00001 0.00009 0.00007 -0.00001 -0.00001 5 2PZ 0.00000 0.00007 0.00006 -0.00005 0.00000 6 3S 0.00004 -0.01712 0.00501 0.00031 -0.00002 7 3PX -0.00000 -0.00088 0.00203 -0.00002 0.00001 8 3PY -0.00011 0.00016 -0.00085 0.00012 0.00014 9 3PZ 0.00002 -0.00011 -0.00038 0.00020 -0.00004 10 4XX 0.00000 -0.00919 -0.00035 -0.00007 0.00000 11 4YY 0.00000 -0.00909 -0.00013 -0.00007 0.00000 12 4ZZ 0.00000 -0.00906 -0.00009 -0.00005 -0.00001 13 4XY -0.00001 0.00007 0.00016 0.00000 0.00001 14 4XZ 0.00000 0.00003 0.00009 0.00002 -0.00001 15 4YZ 0.00000 -0.00000 -0.00006 0.00005 0.00000 16 2 C 1S -0.00001 0.00456 0.99303 -0.00481 -0.00001 17 2S -0.00002 -0.00002 0.05005 -0.00053 0.00007 18 2PX -0.00002 0.00015 -0.00033 -0.00002 0.00003 19 2PY -0.00002 -0.00007 -0.00006 -0.00007 0.00002 20 2PZ 0.00001 -0.00004 -0.00011 -0.00008 -0.00003 21 3S 0.00009 0.00410 -0.01975 0.00521 -0.00048 22 3PX 0.00019 -0.00208 0.00030 0.00176 -0.00027 23 3PY 0.00012 0.00074 -0.00066 0.00082 -0.00013 24 3PZ -0.00014 0.00030 -0.00088 0.00148 0.00022 25 4XX -0.00000 -0.00035 -0.00899 -0.00022 0.00002 26 4YY -0.00002 -0.00019 -0.00886 -0.00013 0.00005 27 4ZZ -0.00002 -0.00018 -0.00891 -0.00023 0.00004 28 4XY 0.00001 0.00009 0.00000 -0.00007 -0.00001 29 4XZ -0.00001 0.00003 -0.00007 -0.00015 0.00002 30 4YZ -0.00001 -0.00005 -0.00007 -0.00011 0.00001 31 3 C 1S 0.00002 -0.00009 0.00455 0.99308 0.00033 32 2S 0.00006 -0.00010 -0.00011 0.04992 -0.00017 33 2PX 0.00010 0.00013 0.00000 -0.00029 -0.00016 34 2PY -0.00000 -0.00005 0.00007 0.00009 -0.00000 35 2PZ -0.00004 0.00000 0.00007 0.00000 0.00006 36 3S 0.00025 -0.00039 0.00477 -0.02033 -0.00013 37 3PX -0.00008 -0.00105 -0.00186 0.00006 0.00000 38 3PY -0.00011 0.00057 -0.00099 0.00065 -0.00004 39 3PZ 0.00022 0.00022 -0.00149 0.00099 -0.00026 40 4XX 0.00004 -0.00009 -0.00027 -0.00889 -0.00004 41 4YY 0.00003 -0.00006 -0.00020 -0.00878 -0.00002 42 4ZZ 0.00007 -0.00004 -0.00028 -0.00883 -0.00013 43 4XY -0.00001 0.00003 -0.00006 0.00000 -0.00001 44 4XZ 0.00001 0.00002 -0.00010 -0.00006 -0.00002 45 4YZ 0.00001 0.00001 -0.00007 -0.00007 -0.00002 46 4 C 1S 0.00001 -0.00005 -0.00008 0.00155 0.00375 47 2S 0.00002 -0.00018 -0.00019 -0.00016 -0.00026 48 2PX -0.00001 0.00002 0.00008 0.00013 -0.00024 49 2PY 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0.03051 0.16908 30 4YZ 0.03828 0.11785 0.02648 0.02488 0.12042 31 3 C 1S 0.01221 0.03054 -0.03322 0.01160 -0.02250 32 2S -0.14516 0.40812 0.01886 0.07771 -0.28249 33 2PX -0.07215 0.04970 0.00094 0.06844 -0.04616 34 2PY 0.04326 0.02459 -0.02881 0.06894 -0.03821 35 2PZ 0.02986 0.00373 -0.04777 -0.02227 0.01850 36 3S 0.02826 -1.76710 0.59402 -0.36749 1.00785 37 3PX -0.28669 -0.11190 0.13974 -0.03235 0.64586 38 3PY -0.35395 0.02498 -0.05045 0.32746 0.00509 39 3PZ 0.07330 -0.01075 -0.37831 0.03290 -0.54487 40 4XX 0.26805 -0.06890 -0.16224 -0.10261 0.13652 41 4YY -0.13514 0.22857 0.23456 0.46942 0.08900 42 4ZZ -0.12609 -0.20780 -0.09931 -0.34193 -0.17883 43 4XY 0.27204 -0.28124 0.05496 0.21012 -0.29328 44 4XZ -0.17727 0.07985 -0.24883 0.16831 0.05247 45 4YZ 0.24688 0.21414 0.22939 -0.12277 0.06754 46 4 C 1S -0.00486 -0.03794 0.01501 -0.00829 0.01954 47 2S -0.26929 -0.51507 0.18358 0.05028 -0.01836 48 2PX -0.08484 0.12714 0.04185 -0.11009 0.27121 49 2PY -0.11908 -0.12804 0.07839 0.09365 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0.03075 0.35447 -0.04251 -0.18770 0.10518 71 4YY 0.00739 -0.02493 0.07461 0.26685 -0.29342 72 4ZZ -0.04629 -0.53697 -0.00343 -0.14989 0.22311 73 4XY 0.16267 -0.23823 0.10999 0.04076 -0.05422 74 4XZ -0.02297 -0.17214 0.11426 -0.02799 0.10127 75 4YZ 0.03738 0.04372 0.30243 -0.24426 0.31802 76 6 H 1S 0.11197 -0.00193 0.02684 -0.25746 0.29565 77 2S 0.14656 -0.10508 -0.07264 -0.02894 -0.03122 78 7 O 1S -0.00210 0.00932 0.00093 -0.00041 0.00331 79 2S 0.05650 -0.13548 0.05256 0.10848 0.02814 80 2PX -0.06041 0.30345 -0.05752 -0.08026 0.05212 81 2PY -0.07116 -0.07179 0.02722 0.07322 -0.01656 82 2PZ 0.02080 -0.07609 -0.03723 0.02439 -0.01995 83 3S -0.07136 -0.26867 -0.07250 -0.14634 -0.26989 84 3PX 0.08582 -0.06591 0.04960 0.03348 0.03006 85 3PY 0.16483 -0.04418 -0.03987 -0.14167 -0.00920 86 3PZ -0.03532 0.05999 0.11662 -0.03623 0.03138 87 4XX -0.09223 0.02297 -0.05861 0.15346 -0.03119 88 4YY 0.04748 -0.36902 -0.02061 -0.21293 0.13280 89 4ZZ 0.05867 0.20443 0.12683 0.13309 -0.11524 90 4XY 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Eigenvalues -- 2.45137 2.47072 2.53951 2.59855 2.70030 1 1 C 1S -0.00152 -0.00055 0.00366 -0.02833 0.00069 2 2S 0.03285 -0.00486 0.04066 -0.00867 0.01648 3 2PX 0.01049 0.00418 0.02457 0.11757 -0.00425 4 2PY -0.01774 -0.05083 0.03595 -0.05232 0.00021 5 2PZ -0.04922 0.05367 -0.01697 -0.02833 0.00348 6 3S 0.05596 0.04730 -0.07724 0.64871 -0.04713 7 3PX -0.05467 0.04251 -0.06738 0.36834 -0.04572 8 3PY -0.00445 0.00598 -0.11277 -0.16598 -0.00524 9 3PZ -0.30691 -0.02600 -0.05536 -0.13003 0.00537 10 4XX 0.26942 -0.02328 -0.06932 0.49155 0.00997 11 4YY 0.04943 -0.23610 0.33878 -0.32662 0.05024 12 4ZZ -0.33561 0.26584 -0.26220 -0.23429 -0.06883 13 4XY 0.03024 -0.13726 -0.14890 -0.09208 0.00823 14 4XZ 0.70003 -0.14110 0.13362 0.07759 0.14185 15 4YZ 0.22935 -0.09598 0.03094 0.07097 -0.01252 16 2 C 1S 0.01132 -0.00044 -0.01091 0.02206 -0.01539 17 2S -0.02802 -0.00592 -0.11319 -0.02373 0.00302 18 2PX -0.03596 0.01942 0.01316 0.16311 0.02514 19 2PY -0.03529 -0.06408 -0.02224 -0.03817 -0.00141 20 2PZ 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0.05872 0.14533 -0.07763 -0.27318 61 5 C 1S -0.00039 -0.00039 -0.03224 0.02159 0.06375 62 2S 0.08102 -0.01946 -0.20467 0.13625 0.18146 63 2PX -0.07755 -0.03349 -0.02518 -0.00674 0.39762 64 2PY -0.05125 0.02842 -0.06425 -0.00689 0.18118 65 2PZ 0.09784 -0.02765 -0.07201 -0.10403 -0.13885 66 3S 0.14096 0.21073 0.83166 -0.60290 -2.51056 67 3PX 0.20307 -0.02515 -0.71322 0.38369 0.62643 68 3PY -0.29534 -0.11021 -0.29113 -0.00759 1.15335 69 3PZ 0.14901 -0.10877 0.07225 -0.31319 -0.42584 70 4XX -0.00769 -0.14185 0.01771 -0.03762 -0.24951 71 4YY -0.04521 0.30790 0.39586 0.01536 -0.17476 72 4ZZ 0.10074 -0.17168 -0.42326 0.06373 0.45036 73 4XY -0.07458 0.19282 0.10530 0.02540 0.36088 74 4XZ -0.00129 0.02091 -0.19453 0.05792 0.10509 75 4YZ -0.23087 0.07951 0.06671 0.47158 0.05044 76 6 H 1S 0.03190 -0.12239 -0.26398 0.12876 0.15941 77 2S 0.14611 0.05024 0.14736 0.02731 -0.29763 78 7 O 1S 0.00139 -0.00050 0.00108 -0.00037 -0.00265 79 2S 0.06956 0.14686 -0.08167 0.04062 0.11537 80 2PX -0.00861 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0.10628 0.04203 -0.11214 0.10523 101 12 H 1S 0.26605 0.51223 -0.02980 -0.10845 0.09464 102 2S -0.05302 -0.08981 -0.11102 0.03003 -0.14623 103 13 H 1S -0.42911 0.08456 0.01563 -0.12399 -0.04756 104 2S 0.03275 -0.02813 -0.03590 0.03856 0.02274 105 14 H 1S 0.46033 -0.20570 0.21700 0.09564 0.07387 106 2S -0.07761 0.08717 -0.10807 0.00903 -0.05174 107 15 H 1S 0.00292 0.15816 -0.18287 0.15403 -0.03258 108 2S 0.00253 -0.07285 0.16239 -0.06756 0.02651 96 97 98 99 100 V V V V V Eigenvalues -- 2.71974 2.81249 2.85917 2.88074 3.06826 1 1 C 1S 0.05456 0.00263 -0.04912 0.02676 0.01889 2 2S 0.04145 0.08834 -0.02218 0.00158 0.06164 3 2PX -0.21782 0.05043 0.19068 -0.10792 -0.02688 4 2PY 0.09012 -0.01570 -0.08803 0.05598 0.01841 5 2PZ 0.04469 -0.00727 -0.04395 0.02326 0.02446 6 3S -1.35337 -0.19528 1.01021 -0.52471 -0.39349 7 3PX -0.69099 -0.14346 0.54687 -0.28798 -0.28541 8 3PY 0.26440 -0.02055 -0.22116 0.08923 0.01004 9 3PZ 0.01286 -0.10359 -0.09571 0.08047 -0.06835 10 4XX -0.33261 -0.07253 0.35617 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0.01025 0.00510 -0.01140 -0.30907 0.23620 2 2S 0.06767 0.00860 0.09961 1.85487 -1.29228 3 2PX -0.00376 -0.00561 0.00805 0.02093 0.02040 4 2PY 0.01016 0.00144 0.00730 -0.01369 0.00206 5 2PZ 0.00715 0.00238 0.00242 -0.00792 0.01038 6 3S -0.31256 -0.13517 0.03925 1.17594 -1.29450 7 3PX -0.20258 -0.06949 -0.03285 -0.11889 -0.05536 8 3PY -0.01897 0.04525 -0.08785 0.06554 -0.03210 9 3PZ -0.04582 -0.03056 0.00445 0.03576 -0.02628 10 4XX -0.05720 -0.01406 -0.05663 -1.11527 0.86852 11 4YY 0.03202 0.00790 -0.04473 -1.18443 0.89070 12 4ZZ 0.03349 0.02619 -0.04806 -1.20518 0.88720 13 4XY 0.00433 0.00801 -0.01083 -0.05323 0.00673 14 4XZ -0.02044 -0.02130 0.00495 -0.03270 0.00625 15 4YZ 0.01843 0.00401 0.00055 0.00257 -0.01087 16 2 C 1S -0.00283 0.00200 -0.01306 -0.27523 0.09276 17 2S -0.03543 0.02626 0.03356 1.56373 -0.44391 18 2PX -0.00537 0.00369 -0.01472 -0.02038 0.07232 19 2PY -0.01146 0.00497 -0.01490 0.01894 -0.01596 20 2PZ -0.00925 -0.01618 0.01079 0.01782 0.01740 21 3S 0.23312 0.00595 0.02846 0.96468 -0.52558 22 3PX -0.11010 -0.16135 0.10847 -0.03442 -0.29246 23 3PY 0.13531 -0.05583 0.11571 -0.02009 0.08697 24 3PZ 0.00713 0.09627 -0.13086 -0.05120 -0.14218 25 4XX -0.01808 -0.02381 -0.00977 -0.91949 0.27622 26 4YY 0.01018 0.01390 -0.05098 -1.04091 0.33633 27 4ZZ 0.00986 -0.00551 -0.04076 -1.03552 0.35852 28 4XY -0.04072 -0.02406 0.01140 -0.04394 0.07106 29 4XZ -0.07437 -0.04384 0.00158 0.00816 0.04771 30 4YZ 0.02805 0.02322 0.00235 0.04901 -0.00081 31 3 C 1S 0.04108 0.02425 -0.04571 -0.19772 -0.12639 32 2S 0.07947 -0.17061 0.39570 1.14995 0.69714 33 2PX -0.13372 -0.17015 0.06531 -0.01976 0.11598 34 2PY 0.05419 0.06012 0.01183 -0.01369 -0.01083 35 2PZ 0.00385 0.02484 -0.02817 -0.02453 -0.00128 36 3S -1.13585 -0.40375 0.46164 0.64745 0.61446 37 3PX -0.68168 -0.15623 -0.13092 0.12076 -0.41107 38 3PY 0.08755 0.29304 -0.11733 -0.05273 -0.12401 39 3PZ 0.17264 -0.12147 0.18901 0.02435 0.01418 40 4XX -0.30279 -0.13692 -0.23014 -0.67803 -0.40102 41 4YY 0.17947 0.14770 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0.06168 -0.08303 -0.27703 62 2S -0.57872 1.00945 -0.68954 0.60306 1.79075 63 2PX -0.94493 0.51889 -0.02024 -0.08085 -0.20860 64 2PY 0.18402 -0.26489 -0.04188 -0.01486 0.01748 65 2PZ 0.20181 -0.07755 0.01515 0.02677 0.04559 66 3S -1.31222 2.16113 -2.56483 0.11494 -0.19187 67 3PX -0.61011 0.40669 -1.84447 0.10686 -0.25036 68 3PY 0.53743 -0.39284 1.05786 0.00137 0.28250 69 3PZ 0.04570 -0.00672 0.23867 -0.03454 0.02541 70 4XX -0.16654 0.88390 0.41312 -0.35904 -1.27707 71 4YY -0.20468 -0.78229 0.28583 -0.31808 -1.01205 72 4ZZ 0.18171 -0.52891 0.40919 -0.31159 -1.00633 73 4XY 0.74181 0.23363 0.05140 0.04188 0.08192 74 4XZ -0.06902 -0.50635 -0.00949 -0.00115 0.06463 75 4YZ -0.10331 -0.02847 0.01915 -0.01113 -0.01928 76 6 H 1S 0.16365 0.18456 -0.04327 0.03792 0.09560 77 2S -0.20262 -0.19102 -0.20446 -0.04548 -0.23008 78 7 O 1S -0.01424 0.02269 -0.53787 0.02483 -0.06243 79 2S -0.73691 0.41745 -0.37499 0.03653 -0.05856 80 2PX -0.08499 0.25259 0.26643 -0.05487 -0.11862 81 2PY 0.02662 -0.09355 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2PX -0.08864 -0.02723 -0.01686 19 2PY 0.01864 -0.04641 0.04000 20 2PZ 0.00834 -0.04353 0.04967 21 3S -1.34502 2.42492 -1.49654 22 3PX 0.26680 0.29866 0.10730 23 3PY 0.03612 0.11932 -0.11184 24 3PZ -0.00862 0.08404 -0.12323 25 4XX 1.02696 -1.19538 0.80046 26 4YY 0.90529 -1.09168 0.66987 27 4ZZ 0.84341 -1.10934 0.73436 28 4XY -0.11326 0.00970 0.02707 29 4XZ -0.10220 -0.05482 0.09755 30 4YZ -0.02233 -0.04815 0.06340 31 3 C 1S 0.26936 0.20123 -0.30070 32 2S -1.35582 -0.91309 1.73530 33 2PX 0.06432 -0.01166 -0.06478 34 2PY -0.00217 -0.01633 0.06900 35 2PZ -0.01303 -0.05775 0.05544 36 3S -1.35391 -1.47540 2.31959 37 3PX -0.06499 0.20377 0.06649 38 3PY -0.16184 0.10137 -0.02797 39 3PZ 0.00840 0.30643 -0.05830 40 4XX 1.02404 0.70790 -1.39585 41 4YY 0.98327 0.66262 -1.18004 42 4ZZ 0.97139 0.81526 -1.15025 43 4XY -0.06890 0.09742 0.08357 44 4XZ -0.05422 0.10743 -0.04747 45 4YZ -0.02752 0.04059 -0.06118 46 4 C 1S -0.05543 0.21515 0.28820 47 2S 0.36177 -1.17509 -1.78486 48 2PX 0.14670 0.14891 0.02801 49 2PY 0.04226 0.16039 0.17185 50 2PZ -0.04542 -0.09505 -0.05169 51 3S 0.34159 -1.32385 -1.88787 52 3PX 0.01702 -0.07954 0.22225 53 3PY -0.12000 -0.44013 -0.25157 54 3PZ 0.01038 0.12614 0.02994 55 4XX -0.28027 0.93543 1.46395 56 4YY -0.16287 0.90931 1.18705 57 4ZZ -0.19813 0.81974 1.11491 58 4XY 0.16229 0.21262 0.03876 59 4XZ -0.00233 -0.08676 -0.11950 60 4YZ -0.04653 -0.10670 -0.02359 61 5 C 1S -0.19261 -0.28116 -0.15768 62 2S 1.07794 1.43258 0.93909 63 2PX -0.09043 -0.02131 0.03267 64 2PY 0.03812 0.15591 0.15308 65 2PZ 0.01377 -0.01787 -0.04558 66 3S 0.01551 0.78237 0.70051 67 3PX -0.56210 -1.17034 -0.36516 68 3PY 0.31568 0.24765 0.03465 69 3PZ 0.07900 0.20545 0.08720 70 4XX -0.91861 -1.43232 -0.89058 71 4YY -0.66379 -1.01829 -0.69018 72 4ZZ -0.68832 -0.98952 -0.56991 73 4XY 0.01243 -0.09577 -0.12833 74 4XZ 0.07394 0.16474 0.14005 75 4YZ -0.00434 0.04385 0.07849 76 6 H 1S 0.02754 -0.00492 0.03302 77 2S -0.27452 -0.33383 -0.15132 78 7 O 1S -0.08342 -0.10697 -0.01074 79 2S 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4YY 0.00000 0.00000 -0.01177 0.00000 0.00000 89 4ZZ 0.00000 0.00000 -0.00858 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00000 -0.00000 -0.00018 -0.00032 -0.00004 94 2S 0.00059 0.00004 -0.00125 -0.00375 0.00414 95 9 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 0.00003 -0.00015 97 10 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 98 2S -0.00000 0.00000 -0.00001 -0.00009 -0.00000 99 11 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 100 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 101 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 102 2S 0.00000 -0.00000 -0.00000 -0.00003 0.00000 103 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 107 15 H 1S 0.00000 0.00000 -0.00000 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0.21104 97 10 H 1S -0.00803 0.21716 98 2S -0.02768 0.14485 0.26758 99 11 H 1S 0.00041 -0.00001 -0.00064 0.21562 100 2S 0.00595 -0.00064 -0.00258 0.12538 0.19496 101 12 H 1S -0.00070 0.00000 0.00043 -0.00048 -0.00823 102 2S -0.00457 0.00058 0.00795 -0.00805 -0.02389 103 13 H 1S -0.00000 0.00000 -0.00001 -0.00001 -0.00045 104 2S -0.00007 0.00001 -0.00015 -0.00043 -0.00216 105 14 H 1S 0.00000 -0.00000 0.00033 -0.00001 -0.00049 106 2S -0.00036 0.00084 0.00759 -0.00068 -0.00325 107 15 H 1S 0.00024 -0.00000 0.00001 0.00000 0.00035 108 2S 0.00478 -0.00002 -0.00010 0.00048 0.00527 101 102 103 104 105 101 12 H 1S 0.21440 102 2S 0.11932 0.19243 103 13 H 1S -0.00001 -0.00040 0.21323 104 2S -0.00033 -0.00214 0.12339 0.18508 105 14 H 1S 0.00000 0.00033 -0.00045 -0.00751 0.21221 106 2S 0.00047 0.00529 -0.00716 -0.02249 0.11775 107 15 H 1S -0.00001 -0.00049 -0.00045 -0.00751 -0.00043 108 2S -0.00073 -0.00334 -0.00708 -0.02218 -0.00700 106 107 108 106 2S 0.17375 107 15 H 1S -0.00703 0.21219 108 2S -0.02143 0.11710 0.17009 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.67880 3 2PX 0.70603 4 2PY 0.70171 5 2PZ 0.69961 6 3S 0.62580 7 3PX 0.32609 8 3PY 0.34430 9 3PZ 0.33443 10 4XX -0.00118 11 4YY 0.00699 12 4ZZ 0.00510 13 4XY 0.00461 14 4XZ 0.00980 15 4YZ 0.00211 16 2 C 1S 1.99214 17 2S 0.68519 18 2PX 0.67880 19 2PY 0.69541 20 2PZ 0.70436 21 3S 0.58160 22 3PX 0.22360 23 3PY 0.30193 24 3PZ 0.32042 25 4XX -0.00394 26 4YY 0.00779 27 4ZZ 0.00545 28 4XY 0.00538 29 4XZ 0.00735 30 4YZ 0.00224 31 3 C 1S 1.99213 32 2S 0.68235 33 2PX 0.71213 34 2PY 0.69722 35 2PZ 0.66716 36 3S 0.59113 37 3PX 0.30546 38 3PY 0.29982 39 3PZ 0.28303 40 4XX -0.00173 41 4YY 0.00664 42 4ZZ 0.00127 43 4XY 0.00509 44 4XZ 0.01450 45 4YZ 0.00191 46 4 C 1S 1.99171 47 2S 0.67441 48 2PX 0.68961 49 2PY 0.68120 50 2PZ 0.72536 51 3S 0.50585 52 3PX 0.21408 53 3PY 0.15194 54 3PZ 0.58431 55 4XX 0.00054 56 4YY 0.00922 57 4ZZ -0.02181 58 4XY 0.00806 59 4XZ 0.00442 60 4YZ 0.00222 61 5 C 1S 1.99195 62 2S 0.71464 63 2PX 0.72609 64 2PY 0.68561 65 2PZ 0.54894 66 3S 0.42761 67 3PX 0.12094 68 3PY 0.18206 69 3PZ 0.37733 70 4XX 0.01160 71 4YY 0.00326 72 4ZZ -0.02376 73 4XY 0.02709 74 4XZ 0.02181 75 4YZ 0.00238 76 6 H 1S 0.53975 77 2S 0.52862 78 7 O 1S 1.99253 79 2S 0.88570 80 2PX 0.88259 81 2PY 1.06716 82 2PZ 0.93428 83 3S 1.04335 84 3PX 0.50906 85 3PY 0.69847 86 3PZ 0.65916 87 4XX -0.00126 88 4YY -0.01472 89 4ZZ -0.01253 90 4XY 0.00566 91 4XZ 0.00663 92 4YZ 0.00078 93 8 H 1S 0.53320 94 2S 0.46452 95 9 H 1S 0.53206 96 2S 0.38495 97 10 H 1S 0.53428 98 2S 0.41524 99 11 H 1S 0.53323 100 2S 0.37322 101 12 H 1S 0.53113 102 2S 0.36217 103 13 H 1S 0.53008 104 2S 0.37135 105 14 H 1S 0.52832 106 2S 0.35781 107 15 H 1S 0.52828 108 2S 0.35429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155539 0.284687 -0.032869 0.005797 0.000081 0.000009 2 C 0.284687 5.189899 0.357604 -0.076194 -0.002229 0.000107 3 C -0.032869 0.357604 5.039885 0.353801 0.016677 -0.012494 4 C 0.005797 -0.076194 0.353801 5.400301 0.521146 -0.158970 5 C 0.000081 -0.002229 0.016677 0.521146 4.523151 0.275448 6 H 0.000009 0.000107 -0.012494 -0.158970 0.275448 1.010318 7 O -0.000000 0.000021 0.003945 -0.078342 0.526397 -0.081087 8 H -0.000026 -0.003018 -0.077331 0.316680 -0.033069 0.012118 9 H -0.003581 -0.046753 0.342551 -0.037496 -0.011833 0.022376 10 H 0.001553 -0.093821 0.339380 -0.038907 0.000080 0.000115 11 H -0.041838 0.359292 -0.039536 0.002062 -0.000124 0.000035 12 H -0.032396 0.338107 -0.031874 0.011168 0.001820 0.000401 13 H 0.356630 -0.022908 0.003717 -0.000126 -0.000001 -0.000000 14 H 0.370540 -0.039489 -0.003012 0.000088 -0.000001 0.000000 15 H 0.371985 -0.037579 -0.002330 0.000120 -0.000004 -0.000007 7 8 9 10 11 12 1 C -0.000000 -0.000026 -0.003581 0.001553 -0.041838 -0.032396 2 C 0.000021 -0.003018 -0.046753 -0.093821 0.359292 0.338107 3 C 0.003945 -0.077331 0.342551 0.339380 -0.039536 -0.031874 4 C -0.078342 0.316680 -0.037496 -0.038907 0.002062 0.011168 5 C 0.526397 -0.033069 -0.011833 0.000080 -0.000124 0.001820 6 H -0.081087 0.012118 0.022376 0.000115 0.000035 0.000401 7 O 8.286985 -0.000882 -0.000097 -0.000022 -0.000003 -0.000052 8 H -0.000882 0.773365 0.007579 -0.001923 0.004253 -0.000041 9 H -0.000097 0.007579 0.683468 -0.044947 0.006864 -0.006246 10 H -0.000022 -0.001923 -0.044947 0.774433 -0.003861 0.008957 11 H -0.000003 0.004253 0.006864 -0.003861 0.661336 -0.040653 12 H -0.000052 -0.000041 -0.006246 0.008957 -0.040653 0.645456 13 H -0.000000 0.000004 -0.000066 -0.000152 -0.003051 -0.002876 14 H -0.000000 0.000001 -0.000394 0.008755 -0.004426 0.006096 15 H -0.000000 0.000006 0.005586 -0.000115 0.006101 -0.004564 13 14 15 1 C 0.356630 0.370540 0.371985 2 C -0.022908 -0.039489 -0.037579 3 C 0.003717 -0.003012 -0.002330 4 C -0.000126 0.000088 0.000120 5 C -0.000001 -0.000001 -0.000004 6 H -0.000000 0.000000 -0.000007 7 O -0.000000 -0.000000 -0.000000 8 H 0.000004 0.000001 0.000006 9 H -0.000066 -0.000394 0.005586 10 H -0.000152 0.008755 -0.000115 11 H -0.003051 -0.004426 0.006101 12 H -0.002876 0.006096 -0.004564 13 H 0.645088 -0.037605 -0.037217 14 H -0.037605 0.621466 -0.035893 15 H -0.037217 -0.035893 0.616484 Mulliken charges: 1 1 C -0.436111 2 C -0.207725 3 C -0.258115 4 C -0.221130 5 C 0.182459 6 H -0.068369 7 O -0.656864 8 H 0.002283 9 H 0.082989 10 H 0.050476 11 H 0.093550 12 H 0.106695 13 H 0.098562 14 H 0.113873 15 H 0.117426 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106250 2 C -0.007480 3 C -0.124650 4 C -0.218847 5 C 0.114090 7 O -0.656864 Electronic spatial extent (au): = 989.3604 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3662 Y= 0.3124 Z= 0.1884 Tot= 8.3742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9382 YY= -41.7387 ZZ= -42.6623 XY= 0.4965 XZ= 2.1844 YZ= -0.2051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8252 YY= 11.3744 ZZ= 10.4507 XY= 0.4965 XZ= 2.1844 YZ= -0.2051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -70.8698 YYY= -1.3622 ZZZ= -3.7985 XYY= 1.1113 XXY= -1.0375 XXZ= 8.8577 XZZ= 0.8341 YZZ= 0.1690 YYZ= -0.3347 XYZ= 0.6972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1488.0335 YYYY= -110.9731 ZZZZ= -103.6464 XXXY= 5.7056 XXXZ= 25.0735 YYYX= -3.7182 YYYZ= 0.0762 ZZZX= -4.1706 ZZZY= 0.1808 XXYY= -209.4137 XXZZ= -209.1678 YYZZ= -36.0954 XXYZ= 0.3662 YYXZ= -0.4430 ZZXY= 0.5572 N-N= 2.165755287527D+02 E-N=-1.073352396710D+03 KE= 2.686705202511D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.845871 29.029786 2 O -10.051004 15.883050 3 O -10.028903 15.885385 4 O -10.008824 15.886780 5 O -10.000721 15.885461 6 O -9.928599 15.881206 7 O -0.733800 2.584617 8 O -0.632497 1.311573 9 O -0.552220 1.405278 10 O -0.470211 1.494572 11 O -0.412784 1.397053 12 O -0.326620 1.072888 13 O -0.305312 1.042507 14 O -0.283572 0.999692 15 O -0.244465 1.128035 16 O -0.232398 1.112340 17 O -0.194437 1.568371 18 O -0.188007 1.225805 19 O -0.181689 1.148845 20 O -0.151370 1.466426 21 O -0.133415 1.662216 22 O -0.109861 1.542800 23 O 0.012867 2.138909 24 O 0.047859 1.581668 25 V 0.224949 0.932107 26 V 0.271134 0.946517 27 V 0.273362 0.980118 28 V 0.283280 1.258752 29 V 0.296114 1.264055 30 V 0.306253 1.113239 31 V 0.318297 0.973527 32 V 0.333382 0.968209 33 V 0.365955 1.052451 34 V 0.373042 1.233793 35 V 0.387497 1.494324 36 V 0.413133 1.412917 37 V 0.472184 1.850532 38 V 0.513601 1.447541 39 V 0.615626 1.668562 40 V 0.676694 1.931337 41 V 0.682128 1.642768 42 V 0.701066 1.875729 43 V 0.716964 2.029573 44 V 0.752457 1.970865 45 V 0.788025 2.159746 46 V 0.808564 2.480553 47 V 0.838760 2.245658 48 V 0.861730 2.226052 49 V 0.878206 2.366148 50 V 0.895603 2.080825 51 V 0.919561 3.176465 52 V 0.967060 2.461762 53 V 0.990864 2.602733 54 V 0.997109 2.579035 55 V 1.015633 2.583669 56 V 1.033630 2.458557 57 V 1.042140 2.413629 58 V 1.070216 2.470269 59 V 1.074999 2.708203 60 V 1.087305 2.717458 61 V 1.102944 2.584561 62 V 1.108718 2.713123 63 V 1.128733 2.635050 64 V 1.229520 2.412629 65 V 1.248999 3.392408 66 V 1.268091 2.353501 67 V 1.314114 2.922186 68 V 1.390305 2.559437 69 V 1.513331 2.464208 70 V 1.555045 2.371500 71 V 1.603908 2.548557 72 V 1.665536 2.591197 73 V 1.691519 2.622660 74 V 1.747583 2.642915 75 V 1.797944 2.700279 76 V 1.849147 2.831327 77 V 1.898457 2.828983 78 V 2.022516 3.028667 79 V 2.038601 3.010103 80 V 2.070554 3.139823 81 V 2.075458 3.274894 82 V 2.094335 3.089889 83 V 2.114059 3.223274 84 V 2.124636 3.172529 85 V 2.169190 3.362029 86 V 2.202842 3.315670 87 V 2.261794 3.511109 88 V 2.302783 3.420782 89 V 2.370234 3.561786 90 V 2.442116 3.631577 91 V 2.451367 3.630749 92 V 2.470723 3.682025 93 V 2.539514 3.701955 94 V 2.598555 3.745289 95 V 2.700299 3.941141 96 V 2.719745 4.147790 97 V 2.812486 4.134038 98 V 2.859174 4.166087 99 V 2.880737 3.944104 100 V 3.068261 4.620355 101 V 3.150397 4.738585 102 V 3.273675 5.001471 103 V 4.115444 10.459206 104 V 4.273475 10.164841 105 V 4.368603 10.251238 106 V 4.482606 10.304098 107 V 4.655009 10.388070 108 V 4.685451 10.168540 Total kinetic energy from orbitals= 2.686705202511D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513668/Gau-15994.EIn" output file "/scratch/webmo-13362/513668/Gau-15994.EOu" message file "/scratch/webmo-13362/513668/Gau-15994.EMs" fchk file "/scratch/webmo-13362/513668/Gau-15994.EFC" mat. el file "/scratch/webmo-13362/513668/Gau-15994.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513668/Gau-15994.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 42 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 42 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 42 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 102 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 102 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 102 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 126 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 15 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 28 to matrix element file. Write BOND TYPES from file 0 offset 0 length 28 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 15 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 15 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 60 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 15 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 15 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 15 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 15 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 15 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 15 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 15 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 45 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 45 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 5886 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5886 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5886 length 5886 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5886 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 11664 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 17658 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 108 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 11664 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5886 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5886 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5886 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5886 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H9O(-1) pentyne primary enolate C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.05097 2 C 1 s Val( 2s) 1.10805 -0.05803 3 C 1 s Ryd( 3s) 0.00030 1.42887 4 C 1 s Ryd( 4s) 0.00003 4.33089 5 C 1 px Val( 2p) 1.13505 0.06871 6 C 1 px Ryd( 3p) 0.00134 0.72022 7 C 1 py Val( 2p) 1.20864 0.05177 8 C 1 py Ryd( 3p) 0.00072 0.76187 9 C 1 pz Val( 2p) 1.21705 0.04971 10 C 1 pz Ryd( 3p) 0.00106 0.79341 11 C 1 dxy Ryd( 3d) 0.00047 2.11454 12 C 1 dxz Ryd( 3d) 0.00113 2.19062 13 C 1 dyz Ryd( 3d) 0.00031 2.00269 14 C 1 dx2y2 Ryd( 3d) 0.00122 2.28471 15 C 1 dz2 Ryd( 3d) 0.00106 2.24045 16 C 2 s Cor( 1s) 1.99999 -10.02886 17 C 2 s Val( 2s) 1.05587 -0.01050 18 C 2 s Ryd( 3s) 0.00102 1.51627 19 C 2 s Ryd( 4s) 0.00004 4.46463 20 C 2 px Val( 2p) 1.02190 0.11516 21 C 2 px Ryd( 3p) 0.00166 0.83986 22 C 2 py Val( 2p) 1.18267 0.08505 23 C 2 py Ryd( 3p) 0.00217 0.87084 24 C 2 pz Val( 2p) 1.17663 0.08845 25 C 2 pz Ryd( 3p) 0.00175 0.83486 26 C 2 dxy Ryd( 3d) 0.00044 2.18945 27 C 2 dxz Ryd( 3d) 0.00061 2.27155 28 C 2 dyz Ryd( 3d) 0.00026 2.06745 29 C 2 dx2y2 Ryd( 3d) 0.00129 2.34737 30 C 2 dz2 Ryd( 3d) 0.00146 2.30760 31 C 3 s Cor( 1s) 1.99999 -10.00878 32 C 3 s Val( 2s) 1.03179 0.02961 33 C 3 s Ryd( 3s) 0.00082 1.52994 34 C 3 s Ryd( 4s) 0.00003 4.51305 35 C 3 px Val( 2p) 1.08744 0.14024 36 C 3 px Ryd( 3p) 0.00364 0.88999 37 C 3 py Val( 2p) 1.18732 0.10793 38 C 3 py Ryd( 3p) 0.00319 0.95010 39 C 3 pz Val( 2p) 1.13184 0.11471 40 C 3 pz Ryd( 3p) 0.00211 0.89490 41 C 3 dxy Ryd( 3d) 0.00040 2.25804 42 C 3 dxz Ryd( 3d) 0.00142 2.32483 43 C 3 dyz Ryd( 3d) 0.00021 2.08403 44 C 3 dx2y2 Ryd( 3d) 0.00126 2.40954 45 C 3 dz2 Ryd( 3d) 0.00115 2.34295 46 C 4 s Cor( 1s) 2.00000 -9.92857 47 C 4 s Val( 2s) 0.97474 0.11913 48 C 4 s Ryd( 3s) 0.00102 1.24248 49 C 4 s Ryd( 4s) 0.00007 4.51663 50 C 4 px Val( 2p) 1.04190 0.22288 51 C 4 px Ryd( 3p) 0.00541 0.99362 52 C 4 py Val( 2p) 1.15652 0.19640 53 C 4 py Ryd( 3p) 0.00269 1.21224 54 C 4 pz Val( 2p) 1.36049 0.12960 55 C 4 pz Ryd( 3p) 0.00623 0.88294 56 C 4 dxy Ryd( 3d) 0.00065 2.51406 57 C 4 dxz Ryd( 3d) 0.00036 2.29039 58 C 4 dyz Ryd( 3d) 0.00034 2.14625 59 C 4 dx2y2 Ryd( 3d) 0.00094 2.51708 60 C 4 dz2 Ryd( 3d) 0.00064 2.35554 61 C 5 s Cor( 1s) 2.00000 -10.00069 62 C 5 s Val( 2s) 0.89657 0.14133 63 C 5 s Ryd( 3s) 0.00533 1.42581 64 C 5 s Ryd( 4s) 0.00011 3.98344 65 C 5 px Val( 2p) 0.84811 0.28838 66 C 5 px Ryd( 3p) 0.01547 0.90654 67 C 5 py Val( 2p) 1.06616 0.20095 68 C 5 py Ryd( 3p) 0.00386 1.05366 69 C 5 pz Val( 2p) 0.91950 0.14988 70 C 5 pz Ryd( 3p) 0.00247 0.80900 71 C 5 dxy Ryd( 3d) 0.00242 2.57200 72 C 5 dxz Ryd( 3d) 0.00238 2.43198 73 C 5 dyz Ryd( 3d) 0.00027 2.12431 74 C 5 dx2y2 Ryd( 3d) 0.00190 2.60989 75 C 5 dz2 Ryd( 3d) 0.00098 2.37184 76 H 6 s Val( 1s) 0.94121 0.22005 77 H 6 s Ryd( 2s) 0.00539 0.90310 78 O 7 s Cor( 1s) 2.00000 -18.84582 79 O 7 s Val( 2s) 1.71278 -0.40179 80 O 7 s Ryd( 3s) 0.00097 1.92080 81 O 7 s Ryd( 4s) 0.00005 3.71016 82 O 7 px Val( 2p) 1.57409 0.00696 83 O 7 px Ryd( 3p) 0.00047 1.49939 84 O 7 py Val( 2p) 1.84181 0.01759 85 O 7 py Ryd( 3p) 0.00200 1.36634 86 O 7 pz Val( 2p) 1.63121 0.02322 87 O 7 pz Ryd( 3p) 0.00156 1.26951 88 O 7 dxy Ryd( 3d) 0.00236 2.43617 89 O 7 dxz Ryd( 3d) 0.00241 2.32493 90 O 7 dyz Ryd( 3d) 0.00033 2.12149 91 O 7 dx2y2 Ryd( 3d) 0.00283 2.58238 92 O 7 dz2 Ryd( 3d) 0.00097 2.27973 93 H 8 s Val( 1s) 0.82032 0.29091 94 H 8 s Ryd( 2s) 0.00258 0.82820 95 H 9 s Val( 1s) 0.79238 0.25306 96 H 9 s Ryd( 2s) 0.00328 0.87228 97 H 10 s Val( 1s) 0.82056 0.23460 98 H 10 s Ryd( 2s) 0.00376 0.85097 99 H 11 s Val( 1s) 0.78873 0.23641 100 H 11 s Ryd( 2s) 0.00221 0.81459 101 H 12 s Val( 1s) 0.77769 0.24837 102 H 12 s Ryd( 2s) 0.00324 0.81372 103 H 13 s Val( 1s) 0.79154 0.20442 104 H 13 s Ryd( 2s) 0.00116 0.77019 105 H 14 s Val( 1s) 0.78817 0.20973 106 H 14 s Ryd( 2s) 0.00175 0.78945 107 H 15 s Val( 1s) 0.78639 0.21167 108 H 15 s Ryd( 2s) 0.00147 0.78769 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67642 1.99999 4.66879 0.00764 6.67642 C 2 -0.44778 1.99999 4.43707 0.01071 6.44778 C 3 -0.45262 1.99999 4.43839 0.01423 6.45262 C 4 -0.55199 2.00000 4.53364 0.01835 6.55199 C 5 0.23447 2.00000 3.73034 0.03519 5.76553 H 6 0.05340 0.00000 0.94121 0.00539 0.94660 O 7 -0.77384 2.00000 6.75989 0.01395 8.77384 H 8 0.17710 0.00000 0.82032 0.00258 0.82290 H 9 0.20434 0.00000 0.79238 0.00328 0.79566 H 10 0.17568 0.00000 0.82056 0.00376 0.82432 H 11 0.20906 0.00000 0.78873 0.00221 0.79094 H 12 0.21907 0.00000 0.77769 0.00324 0.78093 H 13 0.20730 0.00000 0.79154 0.00116 0.79270 H 14 0.21008 0.00000 0.78817 0.00175 0.78992 H 15 0.21214 0.00000 0.78639 0.00147 0.78786 ==================================================================== * Total * -1.00000 11.99997 35.87511 0.12492 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9998% of 12) Valence 35.87511 ( 99.6531% of 36) Natural Minimal Basis 47.87508 ( 99.7398% of 48) Natural Rydberg Basis 0.12492 ( 0.2602% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.06)2p( 3.38)3p( 0.01) C 3 [core]2s( 1.03)2p( 3.41)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.56)3p( 0.01) C 5 [core]2s( 0.90)2p( 2.83)3s( 0.01)3p( 0.02)3d( 0.01) H 6 1s( 0.94)2s( 0.01) O 7 [core]2s( 1.71)2p( 5.05)3d( 0.01) H 8 1s( 0.82) H 9 1s( 0.79) H 10 1s( 0.82) H 11 1s( 0.79) H 12 1s( 0.78) H 13 1s( 0.79) H 14 1s( 0.79) H 15 1s( 0.79) 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 46.07719 1.92281 6 15 0 3 2 3 2 2 1.87 47.04571 0.95429 6 15 0 3 1 2 3 2 1.61 47.21939 0.78061 6 15 0 3 0 1 4 2 1.53 47.21939 0.78061 6 15 0 3 0 1 5 2 1.61 47.21939 0.78061 6 15 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.21941 ( 97.832% of 36) ================== ============================= Total Lewis 47.21939 ( 98.374% of 48) ----------------------------------------------------- Valence non-Lewis 0.69708 ( 1.452% of 48) Rydberg non-Lewis 0.08354 ( 0.174% of 48) ================== ============================= Total non-Lewis 0.78061 ( 1.626% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) 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. (1.99999) 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) C 4 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. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 7. (1.98155) LP ( 1) O 7 s( 61.06%)p 0.64( 38.91%)d 0.00( 0.03%) 0.0000 0.7813 0.0107 0.0000 0.5964 -0.0020 -0.1348 -0.0007 -0.1234 0.0006 0.0061 0.0057 -0.0010 -0.0123 0.0081 8. (1.87595) LP ( 2) O 7 s( 0.05%)p99.99( 99.83%)d 2.43( 0.12%) 0.0000 0.0214 0.0057 0.0011 -0.1921 0.0024 -0.9496 0.0057 0.2440 -0.0018 0.0295 -0.0091 -0.0040 0.0146 0.0032 9. (1.61993) LP ( 3) O 7 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0008 -0.0001 -0.0001 0.2398 -0.0002 0.1956 -0.0002 0.9501 -0.0004 -0.0044 -0.0337 0.0128 -0.0113 0.0114 10. (1.99252) BD ( 1) C 1- C 2 ( 51.70%) 0.7190* C 1 s( 29.96%)p 2.34( 70.00%)d 0.00( 0.04%) 0.0000 0.5473 -0.0064 -0.0034 0.7574 -0.0034 -0.3220 -0.0049 -0.1503 -0.0072 -0.0126 -0.0058 0.0023 0.0120 -0.0094 ( 48.30%) 0.6950* C 2 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.06%) 0.0000 0.5135 -0.0176 -0.0017 -0.7785 -0.0184 0.3271 0.0005 0.1484 -0.0062 -0.0137 -0.0062 0.0020 0.0147 -0.0113 11. (1.99225) BD ( 1) C 1- H 13 ( 60.46%) 0.7776* C 1 s( 23.55%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 0.4852 -0.0002 0.0010 -0.5947 -0.0035 -0.3144 0.0054 -0.5578 0.0051 0.0127 0.0227 0.0110 0.0094 0.0027 ( 39.54%) 0.6288* H 13 s(100.00%) 1.0000 0.0008 12. (1.99173) BD ( 1) C 1- H 14 ( 60.75%) 0.7794* C 1 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.09%) 0.0000 0.4820 0.0027 0.0011 -0.2679 -0.0092 -0.1903 0.0041 0.8116 -0.0021 0.0035 -0.0153 -0.0099 0.0015 0.0231 ( 39.25%) 0.6265* H 14 s(100.00%) 1.0000 0.0024 13. (1.99174) BD ( 1) C 1- H 15 ( 60.82%) 0.7799* C 1 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 0.4823 0.0027 0.0011 0.0066 -0.0100 0.8718 0.0002 -0.0795 0.0009 -0.0007 0.0001 -0.0043 -0.0255 -0.0144 ( 39.18%) 0.6259* H 15 s(100.00%) 1.0000 0.0020 14. (1.98303) BD ( 1) C 2- C 3 ( 51.78%) 0.7196* C 2 s( 28.66%)p 2.49( 71.30%)d 0.00( 0.04%) 0.0000 0.5354 -0.0048 -0.0015 0.5773 0.0023 0.2864 -0.0059 0.5455 -0.0052 0.0079 0.0149 0.0080 0.0047 0.0035 ( 48.22%) 0.6944* C 3 s( 26.13%)p 2.83( 73.82%)d 0.00( 0.05%) 0.0000 0.5111 -0.0105 -0.0013 -0.5898 -0.0067 -0.2921 -0.0036 -0.5521 -0.0120 0.0092 0.0182 0.0063 0.0088 0.0008 15. (1.98172) BD ( 1) C 2- H 11 ( 60.66%) 0.7789* C 2 s( 22.27%)p 3.49( 77.64%)d 0.00( 0.09%) 0.0000 0.4718 0.0079 0.0015 -0.0489 0.0078 -0.8782 0.0055 0.0501 -0.0112 0.0050 -0.0006 -0.0024 -0.0255 -0.0152 ( 39.34%) 0.6272* H 11 s(100.00%) 1.0000 0.0030 16. (1.98124) BD ( 1) C 2- H 12 ( 61.23%) 0.7825* C 2 s( 22.71%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 0.4764 0.0079 0.0015 0.2389 0.0036 0.1953 -0.0131 -0.8226 0.0057 0.0022 -0.0117 -0.0106 0.0000 0.0251 ( 38.77%) 0.6226* H 12 s(100.00%) 1.0000 0.0041 17. (1.98144) BD ( 1) C 3- C 4 ( 53.30%) 0.7301* C 3 s( 31.03%)p 2.22( 68.93%)d 0.00( 0.04%) 0.0000 0.5569 -0.0117 -0.0008 0.7503 0.0018 -0.3386 -0.0027 -0.1071 0.0139 -0.0123 -0.0056 0.0021 0.0112 -0.0102 ( 46.70%) 0.6834* C 4 s( 33.49%)p 1.98( 66.45%)d 0.00( 0.06%) 0.0000 0.5786 -0.0086 -0.0004 -0.7431 -0.0240 0.3100 0.0008 0.1242 0.0131 -0.0136 -0.0057 0.0002 0.0118 -0.0143 18. (1.97989) BD ( 1) C 3- H 9 ( 60.61%) 0.7785* C 3 s( 21.42%)p 3.66( 78.49%)d 0.00( 0.09%) 0.0000 0.4627 0.0105 0.0009 0.0422 0.0055 0.8808 -0.0055 -0.0838 0.0144 0.0003 -0.0001 -0.0052 -0.0256 -0.0146 ( 39.39%) 0.6276* H 9 s(100.00%) 1.0000 0.0055 19. (1.98113) BD ( 1) C 3- H 10 ( 59.67%) 0.7725* C 3 s( 21.44%)p 3.66( 78.46%)d 0.00( 0.09%) 0.0000 0.4630 0.0099 0.0011 -0.2942 0.0199 -0.1508 0.0118 0.8215 0.0030 0.0034 -0.0196 -0.0066 0.0029 0.0218 ( 40.33%) 0.6351* H 10 s(100.00%) 1.0000 0.0085 20. (1.98895) BD ( 1) C 4- C 5 ( 51.28%) 0.7161* C 4 s( 37.92%)p 1.64( 62.02%)d 0.00( 0.06%) 0.0000 0.6158 -0.0091 -0.0021 0.6085 0.0352 0.4198 0.0081 -0.2689 -0.0104 0.0161 -0.0111 -0.0085 0.0054 -0.0105 ( 48.72%) 0.6980* C 5 s( 41.41%)p 1.41( 58.53%)d 0.00( 0.06%) 0.0000 0.6435 -0.0013 -0.0025 -0.5720 -0.0047 -0.4565 -0.0191 0.2218 0.0072 0.0186 -0.0096 -0.0073 0.0058 -0.0086 21. (1.93898) BD ( 2) C 4- C 5 ( 65.31%) 0.8082* C 4 s( 0.02%)p99.99( 99.95%)d 1.42( 0.03%) 0.0000 0.0124 -0.0071 0.0002 0.2562 -0.0146 0.2139 -0.0077 0.9416 -0.0359 0.0056 0.0078 0.0108 -0.0008 -0.0089 ( 34.69%) 0.5890* C 5 s( 0.02%)p99.99( 99.86%)d 5.73( 0.12%) 0.0000 0.0142 -0.0015 0.0001 0.2298 -0.0103 0.1945 -0.0088 0.9521 -0.0369 -0.0090 -0.0259 -0.0109 -0.0041 0.0169 22. (1.97848) BD ( 1) C 4- H 8 ( 59.12%) 0.7689* C 4 s( 28.51%)p 2.50( 71.41%)d 0.00( 0.08%) 0.0000 0.5338 0.0126 0.0032 0.0968 0.0114 -0.8250 -0.0100 0.1543 0.0011 -0.0050 -0.0002 -0.0089 -0.0212 -0.0144 ( 40.88%) 0.6394* H 8 s(100.00%) 1.0000 0.0038 23. (1.98290) BD ( 1) C 5- H 6 ( 54.99%) 0.7416* C 5 s( 26.48%)p 2.77( 73.42%)d 0.00( 0.11%) 0.0000 0.5132 0.0378 -0.0009 -0.1428 0.0231 0.8323 -0.0102 -0.1431 -0.0034 -0.0149 0.0025 -0.0068 -0.0239 -0.0148 ( 45.01%) 0.6709* H 6 s(100.00%) 0.9999 0.0158 24. (1.99598) BD ( 1) C 5- O 7 ( 35.36%) 0.5947* C 5 s( 32.08%)p 2.11( 67.77%)d 0.00( 0.14%) 0.0000 0.5640 -0.0516 0.0062 0.7698 0.0759 -0.2404 -0.0135 -0.1452 -0.0168 -0.0172 -0.0106 0.0044 0.0280 -0.0150 ( 64.64%) 0.8040* O 7 s( 38.90%)p 1.56( 60.83%)d 0.01( 0.27%) 0.0000 0.6233 -0.0212 -0.0002 -0.7395 -0.0138 0.2007 0.0064 0.1448 0.0022 -0.0215 -0.0154 0.0050 0.0383 -0.0217 ---------------- non-Lewis ---------------------------------------------------- 25. (0.01310) BD*( 1) C 1- C 2 ( 48.30%) 0.6950* C 1 s( 29.96%)p 2.34( 70.00%)d 0.00( 0.04%) 0.0000 0.5473 -0.0064 -0.0034 0.7574 -0.0034 -0.3220 -0.0049 -0.1503 -0.0072 -0.0126 -0.0058 0.0023 0.0120 -0.0094 ( 51.70%) -0.7190* C 2 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.06%) 0.0000 0.5135 -0.0176 -0.0017 -0.7785 -0.0184 0.3271 0.0005 0.1484 -0.0062 -0.0137 -0.0062 0.0020 0.0147 -0.0113 26. (0.00639) BD*( 1) C 1- H 13 ( 39.54%) 0.6288* C 1 s( 23.55%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 -0.4852 0.0002 -0.0010 0.5947 0.0035 0.3144 -0.0054 0.5578 -0.0051 -0.0127 -0.0227 -0.0110 -0.0094 -0.0027 ( 60.46%) -0.7776* H 13 s(100.00%) -1.0000 -0.0008 27. (0.01045) BD*( 1) C 1- H 14 ( 39.25%) 0.6265* C 1 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.09%) 0.0000 -0.4820 -0.0027 -0.0011 0.2679 0.0092 0.1903 -0.0041 -0.8116 0.0021 -0.0035 0.0153 0.0099 -0.0015 -0.0231 ( 60.75%) -0.7794* H 14 s(100.00%) -1.0000 -0.0024 28. (0.00992) BD*( 1) C 1- H 15 ( 39.18%) 0.6259* C 1 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 -0.4823 -0.0027 -0.0011 -0.0066 0.0100 -0.8718 -0.0002 0.0795 -0.0009 0.0007 -0.0001 0.0043 0.0255 0.0144 ( 60.82%) -0.7799* H 15 s(100.00%) -1.0000 -0.0020 29. (0.03728) BD*( 1) C 2- C 3 ( 48.22%) 0.6944* C 2 s( 28.66%)p 2.49( 71.30%)d 0.00( 0.04%) 0.0000 0.5354 -0.0048 -0.0015 0.5773 0.0023 0.2864 -0.0059 0.5455 -0.0052 0.0079 0.0149 0.0080 0.0047 0.0035 ( 51.78%) -0.7196* C 3 s( 26.13%)p 2.83( 73.82%)d 0.00( 0.05%) 0.0000 0.5111 -0.0105 -0.0013 -0.5898 -0.0067 -0.2921 -0.0036 -0.5521 -0.0120 0.0092 0.0182 0.0063 0.0088 0.0008 30. (0.01515) BD*( 1) C 2- H 11 ( 39.34%) 0.6272* C 2 s( 22.27%)p 3.49( 77.64%)d 0.00( 0.09%) 0.0000 -0.4718 -0.0079 -0.0015 0.0489 -0.0078 0.8782 -0.0055 -0.0501 0.0112 -0.0050 0.0006 0.0024 0.0255 0.0152 ( 60.66%) -0.7789* H 11 s(100.00%) -1.0000 -0.0030 31. (0.01565) BD*( 1) C 2- H 12 ( 38.77%) 0.6226* C 2 s( 22.71%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 -0.4764 -0.0079 -0.0015 -0.2389 -0.0036 -0.1953 0.0131 0.8226 -0.0057 -0.0022 0.0117 0.0106 0.0000 -0.0251 ( 61.23%) -0.7825* H 12 s(100.00%) -1.0000 -0.0041 32. (0.01303) BD*( 1) C 3- C 4 ( 46.70%) 0.6834* C 3 s( 31.03%)p 2.22( 68.93%)d 0.00( 0.04%) 0.0000 -0.5569 0.0117 0.0008 -0.7503 -0.0018 0.3386 0.0027 0.1071 -0.0139 0.0123 0.0056 -0.0021 -0.0112 0.0102 ( 53.30%) -0.7301* C 4 s( 33.49%)p 1.98( 66.45%)d 0.00( 0.06%) 0.0000 -0.5786 0.0086 0.0004 0.7431 0.0240 -0.3100 -0.0008 -0.1242 -0.0131 0.0136 0.0057 -0.0002 -0.0118 0.0143 33. (0.02056) BD*( 1) C 3- H 9 ( 39.39%) 0.6276* C 3 s( 21.42%)p 3.66( 78.49%)d 0.00( 0.09%) 0.0000 -0.4627 -0.0105 -0.0009 -0.0422 -0.0055 -0.8808 0.0055 0.0838 -0.0144 -0.0003 0.0001 0.0052 0.0256 0.0146 ( 60.61%) -0.7785* H 9 s(100.00%) -1.0000 -0.0055 34. (0.03605) BD*( 1) C 3- H 10 ( 40.33%) 0.6351* C 3 s( 21.44%)p 3.66( 78.46%)d 0.00( 0.09%) 0.0000 -0.4630 -0.0099 -0.0011 0.2942 -0.0199 0.1508 -0.0118 -0.8215 -0.0030 -0.0034 0.0196 0.0066 -0.0029 -0.0218 ( 59.67%) -0.7725* H 10 s(100.00%) -1.0000 -0.0085 35. (0.03700) BD*( 1) C 4- C 5 ( 48.72%) 0.6980* C 4 s( 37.92%)p 1.64( 62.02%)d 0.00( 0.06%) 0.0000 -0.6158 0.0091 0.0021 -0.6085 -0.0352 -0.4198 -0.0081 0.2689 0.0104 -0.0161 0.0111 0.0085 -0.0054 0.0105 ( 51.28%) -0.7161* C 5 s( 41.41%)p 1.41( 58.53%)d 0.00( 0.06%) 0.0000 -0.6435 0.0013 0.0025 0.5720 0.0047 0.4565 0.0191 -0.2218 -0.0072 -0.0186 0.0096 0.0073 -0.0058 0.0086 36. (0.36835) BD*( 2) C 4- C 5 ( 34.69%) 0.5890* C 4 s( 0.02%)p99.99( 99.95%)d 1.42( 0.03%) 0.0000 -0.0124 0.0071 -0.0002 -0.2562 0.0146 -0.2139 0.0077 -0.9416 0.0359 -0.0056 -0.0078 -0.0108 0.0008 0.0089 ( 65.31%) -0.8082* C 5 s( 0.02%)p99.99( 99.86%)d 5.73( 0.12%) 0.0000 -0.0142 0.0015 -0.0001 -0.2298 0.0103 -0.1945 0.0088 -0.9521 0.0369 0.0090 0.0259 0.0109 0.0041 -0.0169 37. (0.01930) BD*( 1) C 4- H 8 ( 40.88%) 0.6394* C 4 s( 28.51%)p 2.50( 71.41%)d 0.00( 0.08%) 0.0000 -0.5338 -0.0126 -0.0032 -0.0968 -0.0114 0.8250 0.0100 -0.1543 -0.0011 0.0050 0.0002 0.0089 0.0212 0.0144 ( 59.12%) -0.7689* H 8 s(100.00%) -1.0000 -0.0038 38. (0.08824) BD*( 1) C 5- H 6 ( 45.01%) 0.6709* C 5 s( 26.48%)p 2.77( 73.42%)d 0.00( 0.11%) 0.0000 -0.5132 -0.0378 0.0009 0.1428 -0.0231 -0.8323 0.0102 0.1431 0.0034 0.0149 -0.0025 0.0068 0.0239 0.0148 ( 54.99%) -0.7416* H 6 s(100.00%) -0.9999 -0.0158 39. (0.00661) BD*( 1) C 5- O 7 ( 64.64%) 0.8040* C 5 s( 32.08%)p 2.11( 67.77%)d 0.00( 0.14%) 0.0000 0.5640 -0.0516 0.0062 0.7698 0.0759 -0.2404 -0.0135 -0.1452 -0.0168 -0.0172 -0.0106 0.0044 0.0280 -0.0150 ( 35.36%) -0.5947* O 7 s( 38.90%)p 1.56( 60.83%)d 0.01( 0.27%) 0.0000 0.6233 -0.0212 -0.0002 -0.7395 -0.0138 0.2007 0.0064 0.1448 0.0022 -0.0215 -0.0154 0.0050 0.0383 -0.0217 40. (0.00201) RY ( 1) C 1 s( 3.48%)p23.95( 83.30%)d 3.80( 13.22%) 0.0000 -0.0088 0.1862 0.0041 -0.0081 -0.6626 -0.0087 -0.2844 -0.0130 -0.5593 -0.1219 -0.2482 0.0522 -0.2171 0.0769 41. (0.00093) RY ( 2) C 1 s( 0.01%)p 1.00( 67.72%)d 0.48( 32.27%) 0.0000 0.0000 0.0076 0.0010 -0.0036 -0.1790 -0.0153 -0.6027 0.0122 0.5306 -0.2506 0.2982 -0.0075 -0.3195 -0.2624 42. (0.00051) RY ( 3) C 1 s( 12.89%)p 6.44( 82.99%)d 0.32( 4.11%) 0.0000 -0.0076 0.3586 0.0170 0.0133 -0.5967 -0.0008 0.5448 0.0016 0.4205 0.0501 0.1517 -0.0099 0.1242 -0.0100 43. (0.00016) RY ( 4) C 1 s( 76.38%)p 0.19( 14.43%)d 0.12( 9.19%) 0.0000 0.0049 0.8390 -0.2448 -0.0022 0.3011 0.0032 -0.1945 0.0035 -0.1255 -0.0429 0.0789 -0.0581 0.2408 -0.1498 44. (0.00001) RY ( 5) C 1 s( 3.14%)p 5.03( 15.80%)d25.83( 81.06%) 45. (0.00001) RY ( 6) C 1 s( 2.61%)p 1.64( 4.29%)d35.68( 93.10%) 46. (0.00000) RY ( 7) C 1 s( 12.07%)p 0.07( 0.83%)d 7.21( 87.09%) 47. (0.00000) RY ( 8) C 1 s( 7.30%)p 3.63( 26.48%)d 9.07( 66.22%) 48. (0.00000) RY ( 9) C 1 s( 41.74%)p 0.04( 1.54%)d 1.36( 56.72%) 49. (0.00000) RY (10) C 1 s( 40.39%)p 0.07( 2.91%)d 1.40( 56.70%) 50. (0.00251) RY ( 1) C 2 s( 0.59%)p99.99( 86.12%)d22.48( 13.29%) 0.0000 0.0001 0.0765 -0.0076 -0.0083 -0.2026 -0.0210 -0.6902 0.0190 0.5856 0.0213 -0.1017 -0.0403 0.1612 0.3074 51. (0.00184) RY ( 2) C 2 s( 0.19%)p99.99( 94.49%)d27.93( 5.32%) 0.0000 -0.0060 0.0069 0.0427 -0.0105 0.5828 0.0023 -0.6050 -0.0007 -0.4890 0.0042 0.1190 -0.0688 0.1580 -0.0965 52. (0.00092) RY ( 3) C 2 s( 16.09%)p 4.08( 65.65%)d 1.13( 18.26%) 0.0000 0.0074 0.4011 -0.0005 -0.0154 0.6767 0.0190 0.1781 0.0159 0.4073 -0.0803 -0.2698 0.0432 -0.3135 0.0563 53. (0.00077) RY ( 4) C 2 s( 54.13%)p 0.41( 22.23%)d 0.44( 23.64%) 0.0000 -0.0023 0.7342 -0.0473 -0.0141 -0.3134 0.0157 -0.1405 0.0053 -0.3224 0.2289 0.1296 0.1313 -0.3604 0.1417 54. (0.00022) RY ( 5) C 2 s( 0.04%)p21.69( 0.90%)d99.99( 99.06%) 0.0000 -0.0001 0.0168 0.0114 -0.0032 0.0167 -0.0065 0.0645 0.0067 -0.0664 -0.6960 0.4278 -0.2366 -0.1245 0.5017 55. (0.00015) RY ( 6) C 2 s( 38.56%)p 0.08( 2.93%)d 1.52( 58.51%) 0.0000 0.0052 0.4601 -0.4171 0.0081 -0.0242 -0.0071 0.1091 -0.0070 0.1290 -0.2272 0.1827 -0.1195 0.5807 -0.3854 56. (0.00003) RY ( 7) C 2 s( 1.34%)p10.23( 13.70%)d63.41( 84.96%) 57. (0.00000) RY ( 8) C 2 s( 32.72%)p 0.09( 3.05%)d 1.96( 64.23%) 58. (0.00000) RY ( 9) C 2 s( 4.59%)p 2.37( 10.86%)d18.44( 84.55%) 59. (0.00000) RY (10) C 2 s( 51.71%)p 0.01( 0.38%)d 0.93( 47.91%) 60. (0.00476) RY ( 1) C 3 s( 0.11%)p99.99( 93.85%)d54.07( 6.04%) 0.0000 -0.0014 0.0328 0.0063 0.0119 0.6243 0.0097 0.6076 -0.0243 -0.4226 0.0333 -0.1325 0.0198 0.0782 0.1877 61. (0.00339) RY ( 2) C 3 s( 5.82%)p13.12( 76.35%)d 3.06( 17.82%) 0.0000 -0.0087 0.2396 -0.0270 -0.0061 0.6325 -0.0171 -0.5378 -0.0195 0.2711 0.0034 -0.2947 0.1165 -0.2628 0.0936 62. (0.00132) RY ( 3) C 3 s( 1.24%)p51.77( 63.94%)d28.19( 34.82%) 0.0000 -0.0053 0.1046 0.0371 -0.0153 -0.1821 -0.0056 0.4813 -0.0227 0.6114 -0.1469 -0.5666 0.0619 -0.0258 0.0328 63. (0.00035) RY ( 4) C 3 s( 32.75%)p 0.86( 28.10%)d 1.20( 39.15%) 0.0000 0.0084 0.5662 -0.0828 0.0080 -0.3316 -0.0046 -0.0773 -0.0112 -0.4060 -0.3926 -0.1678 -0.0445 -0.2299 0.3929 64. (0.00015) RY ( 5) C 3 s( 45.62%)p 0.03( 1.25%)d 1.16( 53.13%) 0.0000 0.0021 0.6603 -0.1418 0.0053 -0.0653 -0.0086 0.0652 0.0014 -0.0621 0.5223 -0.0373 0.1059 0.1956 -0.4557 65. (0.00008) RY ( 6) C 3 s( 23.76%)p 0.68( 16.16%)d 2.53( 60.08%) 66. (0.00006) RY ( 7) C 3 s( 15.59%)p 0.81( 12.70%)d 4.60( 71.71%) 67. (0.00001) RY ( 8) C 3 s( 0.05%)p65.75( 3.35%)d99.99( 96.60%) 68. (0.00001) RY ( 9) C 3 s( 19.22%)p 0.13( 2.46%)d 4.07( 78.31%) 69. (0.00000) RY (10) C 3 s( 55.81%)p 0.04( 2.14%)d 0.75( 42.05%) 70. (0.00413) RY ( 1) C 4 s( 2.61%)p37.05( 96.66%)d 0.28( 0.73%) 0.0000 -0.0073 0.1604 -0.0176 0.0027 0.4916 0.0106 0.2158 0.0396 0.8226 -0.0222 -0.0757 0.0224 -0.0150 0.0183 71. (0.00260) RY ( 2) C 4 s( 0.17%)p99.99( 91.20%)d51.20( 8.63%) 0.0000 0.0077 -0.0107 0.0389 0.0255 -0.6116 -0.0014 0.7096 -0.0037 0.1837 -0.0703 0.0728 -0.0334 -0.2731 -0.0204 72. (0.00242) RY ( 3) C 4 s( 0.14%)p99.99( 95.90%)d28.52( 3.96%) 0.0000 0.0082 0.0123 0.0342 0.0341 -0.6010 0.0033 -0.5811 -0.0042 0.5088 0.1224 -0.0665 -0.0071 0.1344 0.0460 73. (0.00062) RY ( 4) C 4 s( 88.79%)p 0.03( 2.54%)d 0.10( 8.67%) 0.0000 0.0035 0.9380 -0.0892 -0.0073 -0.0529 0.0204 -0.0599 -0.0016 -0.1361 0.1630 -0.0196 -0.1186 -0.2129 0.0188 74. (0.00017) RY ( 5) C 4 s( 0.71%)p 0.77( 0.55%)d99.99( 98.74%) 0.0000 0.0011 -0.0544 0.0644 0.0008 -0.0131 0.0022 -0.0176 0.0088 -0.0701 -0.2268 -0.8151 -0.0601 -0.2381 0.4596 75. (0.00007) RY ( 6) C 4 s( 12.87%)p 0.28( 3.62%)d 6.49( 83.51%) 76. (0.00007) RY ( 7) C 4 s( 46.07%)p 0.08( 3.83%)d 1.09( 50.10%) 77. (0.00001) RY ( 8) C 4 s( 30.49%)p 0.13( 3.94%)d 2.15( 65.57%) 78. (0.00000) RY ( 9) C 4 s( 16.21%)p 0.10( 1.68%)d 5.06( 82.11%) 79. (0.00000) RY (10) C 4 s( 1.99%)p 0.13( 0.26%)d49.13( 97.75%) 80. (0.01288) RY ( 1) C 5 s( 7.81%)p11.52( 89.94%)d 0.29( 2.25%) 0.0000 0.0547 0.2690 0.0519 0.0673 -0.9107 -0.0043 0.1597 -0.0165 0.1992 0.0878 -0.0508 -0.0013 0.1105 0.0012 81. (0.00484) RY ( 2) C 5 s( 11.49%)p 3.90( 44.76%)d 3.81( 43.75%) 0.0000 0.0129 0.3375 0.0279 -0.0009 0.0791 -0.0362 0.6383 0.0098 -0.1804 -0.5634 0.2018 0.0635 -0.2434 -0.1267 82. (0.00379) RY ( 3) C 5 s( 0.01%)p76.65( 0.85%)d99.99( 99.14%) 0.0000 -0.0007 0.0096 -0.0043 0.0083 -0.0168 0.0066 -0.0599 0.0267 -0.0615 0.2426 0.8444 -0.0297 0.2366 -0.4035 83. (0.00223) RY ( 4) C 5 s( 33.84%)p 1.25( 42.46%)d 0.70( 23.70%) 0.0000 -0.0067 0.5817 0.0001 0.0354 0.0293 -0.0401 -0.6216 0.0021 0.1859 -0.1786 0.1258 -0.0485 -0.4320 -0.0171 84. (0.00029) RY ( 5) C 5 s( 38.55%)p 0.44( 17.12%)d 1.15( 44.32%) 0.0000 -0.0008 0.5926 0.1854 0.0184 0.2722 -0.0144 0.2549 -0.0033 -0.1778 0.6207 -0.1612 -0.1333 0.0841 0.0848 85. (0.00007) RY ( 6) C 5 s( 9.31%)p 9.49( 88.35%)d 0.25( 2.35%) 86. (0.00003) RY ( 7) C 5 s( 74.24%)p 0.14( 10.04%)d 0.21( 15.72%) 87. (0.00000) RY ( 8) C 5 s( 19.39%)p 0.34( 6.63%)d 3.82( 73.98%) 88. (0.00000) RY ( 9) C 5 s( 0.31%)p 0.23( 0.07%)d99.99( 99.61%) 89. (0.00000) RY (10) C 5 s( 5.06%)p 0.04( 0.20%)d18.74( 94.75%) 90. (0.00563) RY ( 1) H 6 s(100.00%) -0.0158 0.9999 91. (0.00202) RY ( 1) O 7 s( 0.36%)p99.99( 98.58%)d 2.96( 1.06%) 0.0000 0.0008 0.0280 0.0529 -0.0023 -0.1537 -0.0022 -0.9611 0.0012 0.1962 0.0572 -0.0271 0.0028 0.0811 0.0011 92. (0.00164) RY ( 2) O 7 s( 0.02%)p99.99( 97.20%)d99.99( 2.78%) 0.0000 0.0001 0.0064 0.0108 -0.0016 0.2346 -0.0012 0.1554 -0.0053 0.9449 -0.0334 -0.1432 -0.0017 -0.0337 0.0711 93. (0.00022) RY ( 3) O 7 s( 56.33%)p 0.63( 35.49%)d 0.15( 8.18%) 0.0000 0.0154 0.7469 -0.0726 -0.0353 0.5693 0.0133 -0.1160 0.0063 -0.1259 0.0887 0.0879 -0.0341 -0.2353 0.0982 94. (0.00005) RY ( 4) O 7 s( 73.22%)p 0.10( 7.23%)d 0.27( 19.55%) 95. (0.00000) RY ( 5) O 7 s( 32.47%)p 0.59( 19.26%)d 1.49( 48.26%) 96. (0.00000) RY ( 6) O 7 s( 8.79%)p 2.59( 22.73%)d 7.79( 68.48%) 97. (0.00000) RY ( 7) O 7 s( 2.72%)p 1.99( 5.42%)d33.71( 91.85%) 98. (0.00000) RY ( 8) O 7 s( 1.91%)p 0.57( 1.08%)d50.77( 97.01%) 99. (0.00000) RY ( 9) O 7 s( 16.74%)p 0.57( 9.48%)d 4.41( 73.78%) 100. (0.00000) RY (10) O 7 s( 7.42%)p 0.55( 4.10%)d11.93( 88.48%) 101. (0.00259) RY ( 1) H 8 s(100.00%) -0.0038 1.0000 102. (0.00331) RY ( 1) H 9 s(100.00%) -0.0055 1.0000 103. (0.00382) RY ( 1) H 10 s(100.00%) -0.0085 1.0000 104. (0.00222) RY ( 1) H 11 s(100.00%) -0.0030 1.0000 105. (0.00325) RY ( 1) H 12 s(100.00%) -0.0041 1.0000 106. (0.00116) RY ( 1) H 13 s(100.00%) -0.0008 1.0000 107. (0.00176) RY ( 1) H 14 s(100.00%) -0.0024 1.0000 108. (0.00147) RY ( 1) H 15 s(100.00%) -0.0020 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 =============================================================================== 7. LP ( 1) O 7 -- -- 101.5 347.7 -- -- -- -- 8. LP ( 2) O 7 -- -- 75.8 258.1 -- -- -- -- 9. LP ( 3) O 7 -- -- 161.7 217.9 -- -- -- -- 10. BD ( 1) C 1- C 2 99.8 337.4 100.8 336.6 1.3 -- -- -- 14. BD ( 1) C 2- C 3 50.8 24.9 49.8 26.3 1.5 129.8 206.2 1.2 17. BD ( 1) C 3- C 4 97.9 337.2 96.9 335.8 1.7 81.1 156.5 1.2 19. BD ( 1) C 3- H 10 23.1 203.6 21.8 206.5 1.7 -- -- -- 20. BD ( 1) C 4- C 5 108.4 34.8 109.7 35.3 1.3 72.8 218.4 3.7 21. BD ( 2) C 4- C 5 108.4 34.8 20.5 39.7 88.0 15.8 42.6 87.2 23. BD ( 1) C 5- H 6 98.0 104.7 99.3 100.8 4.1 -- -- -- 24. BD ( 1) C 5- O 7 100.7 344.5 100.1 342.2 2.4 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 4:- C 5-: O 7 59.4/40.6 3.9273 21 9 32 33 9 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 7. LP ( 1) O 7 35. BD*( 1) C 4- C 5 2.52 1.13 0.048 7. LP ( 1) O 7 38. BD*( 1) C 5- H 6 0.80 0.89 0.024 7. LP ( 1) O 7 80. RY ( 1) C 5 7.96 1.27 0.090 7. LP ( 1) O 7 81. RY ( 2) C 5 0.51 2.06 0.029 8. LP ( 2) O 7 35. BD*( 1) C 4- C 5 13.48 0.82 0.094 8. LP ( 2) O 7 38. BD*( 1) C 5- H 6 24.21 0.57 0.105 8. LP ( 2) O 7 81. RY ( 2) C 5 2.22 1.75 0.056 8. LP ( 2) O 7 83. RY ( 4) C 5 0.57 1.58 0.027 8. LP ( 2) O 7 84. RY ( 5) C 5 0.68 2.26 0.035 8. LP ( 2) O 7 90. RY ( 1) H 6 0.59 0.88 0.020 9. LP ( 3) O 7 36. BD*( 2) C 4- C 5 95.93 0.24 0.136 9. LP ( 3) O 7 82. RY ( 3) C 5 3.39 2.29 0.079 9. LP ( 3) O 7 85. RY ( 6) C 5 1.16 1.06 0.031 9. LP ( 3) O 7 92. RY ( 2) O 7 0.92 1.23 0.030 10. BD ( 1) C 1- C 2 32. BD*( 1) C 3- C 4 1.41 1.03 0.034 10. BD ( 1) C 1- C 2 61. RY ( 2) C 3 0.60 1.54 0.027 11. BD ( 1) C 1- H 13 29. BD*( 1) C 2- C 3 2.49 0.89 0.042 12. BD ( 1) C 1- H 14 31. BD*( 1) C 2- H 12 2.33 0.94 0.042 12. BD ( 1) C 1- H 14 50. RY ( 1) C 2 0.61 1.56 0.027 13. BD ( 1) C 1- H 15 30. BD*( 1) C 2- H 11 2.34 0.93 0.042 13. BD ( 1) C 1- H 15 50. RY ( 1) C 2 0.66 1.56 0.029 14. BD ( 1) C 2- C 3 26. BD*( 1) C 1- H 13 1.63 0.89 0.034 14. BD ( 1) C 2- C 3 31. BD*( 1) C 2- H 12 0.52 0.93 0.020 14. BD ( 1) C 2- C 3 32. BD*( 1) C 3- C 4 0.74 0.99 0.024 14. BD ( 1) C 2- C 3 35. BD*( 1) C 4- C 5 0.56 1.16 0.023 14. BD ( 1) C 2- C 3 36. BD*( 2) C 4- C 5 1.52 0.59 0.027 14. BD ( 1) C 2- C 3 40. RY ( 1) C 1 1.03 1.40 0.034 14. BD ( 1) C 2- C 3 70. RY ( 1) C 4 1.30 1.25 0.036 15. BD ( 1) C 2- H 11 28. BD*( 1) C 1- H 15 2.89 0.87 0.045 15. BD ( 1) C 2- H 11 33. BD*( 1) C 3- H 9 2.30 0.91 0.041 16. BD ( 1) C 2- H 12 27. BD*( 1) C 1- H 14 2.84 0.87 0.044 16. BD ( 1) C 2- H 12 34. BD*( 1) C 3- H 10 2.25 0.89 0.040 16. BD ( 1) C 2- H 12 60. RY ( 1) C 3 0.98 1.48 0.034 17. BD ( 1) C 3- C 4 25. BD*( 1) C 1- C 2 2.04 0.85 0.037 17. BD ( 1) C 3- C 4 29. BD*( 1) C 2- C 3 0.61 0.87 0.021 17. BD ( 1) C 3- C 4 33. BD*( 1) C 3- H 9 0.66 0.92 0.022 17. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 10 0.67 0.90 0.022 17. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 1.10 1.15 0.032 17. BD ( 1) C 3- C 4 39. BD*( 1) C 5- O 7 2.66 1.12 0.049 17. BD ( 1) C 3- C 4 51. RY ( 2) C 2 0.96 1.23 0.031 17. BD ( 1) C 3- C 4 83. RY ( 4) C 5 0.85 1.91 0.036 17. BD ( 1) C 3- C 4 102. RY ( 1) H 9 0.50 1.19 0.022 17. BD ( 1) C 3- C 4 103. RY ( 1) H 10 0.58 1.16 0.023 18. BD ( 1) C 3- H 9 30. BD*( 1) C 2- H 11 2.78 0.87 0.044 18. BD ( 1) C 3- H 9 37. BD*( 1) C 4- H 8 3.27 0.95 0.050 18. BD ( 1) C 3- H 9 50. RY ( 1) C 2 0.51 1.50 0.025 18. BD ( 1) C 3- H 9 72. RY ( 3) C 4 0.98 1.37 0.033 19. BD ( 1) C 3- H 10 31. BD*( 1) C 2- H 12 2.83 0.88 0.044 19. BD ( 1) C 3- H 10 35. BD*( 1) C 4- C 5 1.31 1.11 0.034 19. BD ( 1) C 3- H 10 36. BD*( 2) C 4- C 5 1.86 0.54 0.028 19. BD ( 1) C 3- H 10 70. RY ( 1) C 4 0.52 1.20 0.022 19. BD ( 1) C 3- H 10 72. RY ( 3) C 4 0.57 1.37 0.025 20. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 1.26 1.02 0.032 20. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 10 0.54 0.94 0.020 20. BD ( 1) C 4- C 5 37. BD*( 1) C 4- H 8 1.02 1.03 0.029 20. BD ( 1) C 4- C 5 39. BD*( 1) C 5- O 7 0.69 1.16 0.025 20. BD ( 1) C 4- C 5 60. RY ( 1) C 3 1.50 1.54 0.043 20. BD ( 1) C 4- C 5 91. RY ( 1) O 7 0.76 1.71 0.032 20. BD ( 1) C 4- C 5 101. RY ( 1) H 8 0.53 1.18 0.022 21. BD ( 2) C 4- C 5 25. BD*( 1) C 1- C 2 0.70 0.55 0.017 21. BD ( 2) C 4- C 5 29. BD*( 1) C 2- C 3 6.12 0.56 0.052 21. BD ( 2) C 4- C 5 34. BD*( 1) C 3- H 10 4.53 0.60 0.047 21. BD ( 2) C 4- C 5 36. BD*( 2) C 4- C 5 5.74 0.28 0.036 21. BD ( 2) C 4- C 5 92. RY ( 2) O 7 1.34 1.27 0.037 22. BD ( 1) C 4- H 8 33. BD*( 1) C 3- H 9 2.00 0.85 0.037 22. BD ( 1) C 4- H 8 35. BD*( 1) C 4- C 5 0.51 1.08 0.021 22. BD ( 1) C 4- H 8 38. BD*( 1) C 5- H 6 3.14 0.84 0.046 22. BD ( 1) C 4- H 8 60. RY ( 1) C 3 0.66 1.43 0.027 22. BD ( 1) C 4- H 8 80. RY ( 1) C 5 0.70 1.22 0.026 23. BD ( 1) C 5- H 6 33. BD*( 1) C 3- H 9 0.63 0.85 0.021 23. BD ( 1) C 5- H 6 37. BD*( 1) C 4- H 8 4.74 0.91 0.059 23. BD ( 1) C 5- H 6 71. RY ( 2) C 4 1.15 1.58 0.038 23. BD ( 1) C 5- H 6 91. RY ( 1) O 7 1.06 1.59 0.037 24. BD ( 1) C 5- O 7 32. BD*( 1) C 3- C 4 1.31 1.24 0.036 24. BD ( 1) C 5- O 7 35. BD*( 1) C 4- C 5 1.28 1.41 0.038 24. BD ( 1) C 5- O 7 71. RY ( 2) C 4 0.62 1.92 0.031 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.05097 2. CR ( 1) C 2 1.99999 -10.02886 3. CR ( 1) C 3 1.99999 -10.00878 4. CR ( 1) C 4 2.00000 -9.92857 5. CR ( 1) C 5 2.00000 -10.00069 6. CR ( 1) O 7 2.00000 -18.84582 7. LP ( 1) O 7 1.98155 -0.29636 80(v),35(v),38(v),81(v) 8. LP ( 2) O 7 1.87595 0.01707 38(v),35(v),81(v),84(v) 90(r),83(v) 9. LP ( 3) O 7 1.61993 0.02350 36(v),82(v),85(v),92(g) 10. BD ( 1) C 1- C 2 1.99252 -0.36739 32(v),61(v) 11. BD ( 1) C 1- H 13 1.99225 -0.34011 29(v) 12. BD ( 1) C 1- H 14 1.99173 -0.33619 31(v),50(v) 13. BD ( 1) C 1- H 15 1.99174 -0.33579 30(v),50(v) 14. BD ( 1) C 2- C 3 1.98303 -0.32855 26(v),36(v),70(v),40(v) 32(g),35(v),31(g) 15. BD ( 1) C 2- H 11 1.98172 -0.30352 28(v),33(v) 16. BD ( 1) C 2- H 12 1.98124 -0.30103 27(v),34(v),60(v) 17. BD ( 1) C 3- C 4 1.98144 -0.31819 39(v),25(v),35(g),51(v) 83(v),34(g),33(g),29(g) 103(v),102(v) 18. BD ( 1) C 3- H 9 1.97989 -0.27592 37(v),30(v),72(v),50(v) 19. BD ( 1) C 3- H 10 1.98113 -0.27482 31(v),36(v),35(v),72(v) 70(v) 20. BD ( 1) C 4- C 5 1.98895 -0.35782 60(v),32(g),37(g),91(v) 39(g),34(v),101(v) 21. BD ( 2) C 4- C 5 1.93898 -0.01456 29(v),36(g),34(v),92(v) 25(r) 22. BD ( 1) C 4- H 8 1.97848 -0.24623 38(v),33(v),80(v),60(v) 35(g) 23. BD ( 1) C 5- H 6 1.98290 -0.24173 37(v),71(v),91(v),33(r) 24. BD ( 1) C 5- O 7 1.99598 -0.57819 32(v),35(g),71(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.01310 0.53166 26. BD*( 1) C 1- H 13 0.00639 0.56481 27. BD*( 1) C 1- H 14 0.01045 0.56692 28. BD*( 1) C 1- H 15 0.00992 0.56834 29. BD*( 1) C 2- C 3 0.03728 0.54702 30. BD*( 1) C 2- H 11 0.01515 0.59234 31. BD*( 1) C 2- H 12 0.01565 0.60324 32. BD*( 1) C 3- C 4 0.01303 0.66455 33. BD*( 1) C 3- H 9 0.02056 0.60662 34. BD*( 1) C 3- H 10 0.03605 0.58660 35. BD*( 1) C 4- C 5 0.03700 0.83535 36. BD*( 2) C 4- C 5 0.36835 0.26622 37. BD*( 1) C 4- H 8 0.01930 0.67183 38. BD*( 1) C 5- H 6 0.08824 0.59051 39. BD*( 1) C 5- O 7 0.00661 0.79793 40. RY ( 1) C 1 0.00201 1.06913 41. RY ( 2) C 1 0.00093 1.27345 42. RY ( 3) C 1 0.00051 0.85153 43. RY ( 4) C 1 0.00016 1.71151 44. RY ( 5) C 1 0.00001 1.91280 45. RY ( 6) C 1 0.00001 2.01383 46. RY ( 7) C 1 0.00000 2.38590 47. RY ( 8) C 1 0.00000 1.93585 48. RY ( 9) C 1 0.00000 2.83085 49. RY (10) C 1 0.00000 2.86842 50. RY ( 1) C 2 0.00251 1.22073 51. RY ( 2) C 2 0.00184 0.91391 52. RY ( 3) C 2 0.00092 1.17254 53. RY ( 4) C 2 0.00077 1.57069 54. RY ( 5) C 2 0.00022 2.03473 55. RY ( 6) C 2 0.00015 2.58163 56. RY ( 7) C 2 0.00003 2.14907 57. RY ( 8) C 2 0.00000 2.75588 58. RY ( 9) C 2 0.00000 2.08185 59. RY (10) C 2 0.00000 3.21193 60. RY ( 1) C 3 0.00476 1.18237 61. RY ( 2) C 3 0.00339 1.16813 62. RY ( 3) C 3 0.00132 1.35189 63. RY ( 4) C 3 0.00035 1.61072 64. RY ( 5) C 3 0.00015 1.94950 65. RY ( 6) C 3 0.00008 2.29161 66. RY ( 7) C 3 0.00006 2.27174 67. RY ( 8) C 3 0.00001 2.27097 68. RY ( 9) C 3 0.00001 2.61645 69. RY (10) C 3 0.00000 3.46671 70. RY ( 1) C 4 0.00413 0.92212 71. RY ( 2) C 4 0.00260 1.34004 72. RY ( 3) C 4 0.00242 1.09165 73. RY ( 4) C 4 0.00062 1.34035 74. RY ( 5) C 4 0.00017 2.20224 75. RY ( 6) C 4 0.00007 2.56244 76. RY ( 7) C 4 0.00007 3.30775 77. RY ( 8) C 4 0.00001 3.08231 78. RY ( 9) C 4 0.00000 2.55869 79. RY (10) C 4 0.00000 2.24623 80. RY ( 1) C 5 0.01288 0.97542 81. RY ( 2) C 5 0.00484 1.76857 82. RY ( 3) C 5 0.00379 2.31772 83. RY ( 4) C 5 0.00223 1.59584 84. RY ( 5) C 5 0.00029 2.27765 85. RY ( 6) C 5 0.00007 1.07874 86. RY ( 7) C 5 0.00003 3.50604 87. RY ( 8) C 5 0.00000 2.25405 88. RY ( 9) C 5 0.00000 2.07480 89. RY (10) C 5 0.00000 2.40479 90. RY ( 1) H 6 0.00563 0.89554 91. RY ( 1) O 7 0.00202 1.35138 92. RY ( 2) O 7 0.00164 1.25152 93. RY ( 3) O 7 0.00022 1.96148 94. RY ( 4) O 7 0.00005 2.96482 95. RY ( 5) O 7 0.00000 2.16867 96. RY ( 6) O 7 0.00000 2.02159 97. RY ( 7) O 7 0.00000 2.21962 98. RY ( 8) O 7 0.00000 2.18947 99. RY ( 9) O 7 0.00000 3.17254 100. RY (10) O 7 0.00000 2.20451 101. RY ( 1) H 8 0.00259 0.82609 102. RY ( 1) H 9 0.00331 0.86913 103. RY ( 1) H 10 0.00382 0.84621 104. RY ( 1) H 11 0.00222 0.81284 105. RY ( 1) H 12 0.00325 0.81132 106. RY ( 1) H 13 0.00116 0.76970 107. RY ( 1) H 14 0.00176 0.78805 108. RY ( 1) H 15 0.00147 0.78653 ------------------------------- Total Lewis 47.21939 ( 98.3737%) Valence non-Lewis 0.69708 ( 1.4522%) Rydberg non-Lewis 0.08354 ( 0.1740%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 7 3 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 3 initial TOPO matrices: NLS = 1; NBI = 2; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 3/3 0.07314969 3 5 0 55 0 1.574 1.087 2 20/52 0.07066106 18 86 -3 0 0 0.133 0.060 QPNRT(20/52): D(0)=0.08507152; D(w)=0.07066106; dbmax=0.133; dbrms=0.060 Timing(sec): search=0.76; Gram matrix=0.05; minimize=0.00; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 2 0 0 1 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 1 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 7. O 0 0 0 0 1 0 3 0 0 0 0 0 0 0 0 8. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 35.61 2 13.85 ( C 4- C 5), C 5- O 7, C 4, ( O 7) 3 10.31 ( C 4- C 5), ( C 5- H 6), C 5- O 7, C 5- O 7, C 4, H 6, ( O 7), ( O 7) 4 6.87 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- O 7, C 2, ( O 7) 5 5.99 C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- O 7, ( O 7), H 10 6 3.46 ( C 3- C 4), C 3, C 4, ( O 7) 7 2.94 C 4- C 5, ( C 4- H 8), ( C 5- H 6), H 8 8 2.68 C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- O 7, C 4, C 5, ( O 7) 9 2.37 C 1- C 2, ( C 1- H 14), ( C 2- H 12), H 14 10 2.08 C 2- C 3, ( C 2- H 11), ( C 3- H 9), H 9 11 1.96 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 12 1.96 C 1- C 2, ( C 1- H 14), ( C 2- H 12), H 12 13 1.77 C 1- C 2, ( C 1- H 15), ( C 2- H 11), H 15 14 1.74 C 2- C 3, ( C 2- H 11), ( C 3- H 9), H 11 15 1.51 C 1- C 2, ( C 1- H 15), ( C 2- H 11), H 11 16 1.49 ( C 1- C 2), C 1- C 4, ( C 4- C 5), C 5- O 7, C 2, ( O 7) 17 1.21 ( C 1- C 2), C 2- C 4, ( C 4- C 5), C 5- O 7, C 1, ( O 7) 18 1.08 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 19 0.57 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 12 20 0.54 ( C 3- C 4), ( C 4- C 5), C 4, C 5 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0229 1.0579 0.0000 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0102 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0477 0.0000 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0579 0.0837 0.9662 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0102 --- 0.9282 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0477 --- 0.0380 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9662 0.0543 1.1046 0.0000 0.0000 0.0000 0.0000 0.9618 c 0.0000 0.9282 --- 0.9598 0.0000 0.0000 0.0000 0.0000 0.7577 i 0.0000 0.0380 --- 0.1448 0.0000 0.0000 0.0000 0.0000 0.2042 4. C t 0.0149 0.0121 1.1046 0.3084 1.5731 0.0000 0.0000 0.9706 0.0000 c 0.0008 0.0008 0.9598 --- 1.3666 0.0000 0.0000 0.7936 0.0000 i 0.0142 0.0113 0.1448 --- 0.2065 0.0000 0.0000 0.1770 0.0000 5. C t 0.0000 0.0000 0.0000 1.5731 0.0322 0.8675 1.5272 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3666 --- 0.7809 0.9546 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2065 --- 0.0866 0.5726 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.8675 0.1031 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7809 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0866 --- 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 0.0000 0.0000 1.5272 0.0000 2.4382 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9546 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.5726 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.9706 0.0000 0.0000 0.0000 0.0294 0.0000 c 0.0000 0.0000 0.0000 0.7936 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.1770 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 c 0.0000 0.0000 0.7577 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2042 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9804 0.9567 0.9672 c 0.0000 0.0000 0.0000 0.7752 0.7510 0.7579 i 0.0000 0.0000 0.0000 0.2052 0.2057 0.2093 2. C t 0.0000 0.9290 0.9511 0.0000 0.0000 0.0000 c 0.0000 0.7308 0.7374 0.0000 0.0000 0.0000 i 0.0000 0.1982 0.2137 0.0000 0.0000 0.0000 3. C t 0.9077 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7327 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1750 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0324 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0253 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0237 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9771 3.2950 0.6821 8.0000 2. C 3.9163 3.4074 0.5089 8.0000 3. C 3.9403 3.3784 0.5620 7.9892 4. C 3.6754 3.1215 0.5538 7.9676 5. C 3.9678 3.1021 0.8657 8.0000 6. H 0.8675 0.7809 0.0866 1.9412 7. O 1.5272 0.9546 0.5726 7.9308 8. H 0.9706 0.7936 0.1770 2.0000 9. H 0.9618 0.7577 0.2042 1.9653 10. H 0.9077 0.7327 0.1750 1.9351 11. H 0.9290 0.7308 0.1982 1.9229 12. H 0.9511 0.7374 0.2137 1.9527 13. H 0.9804 0.7752 0.2052 1.9607 14. H 0.9567 0.7510 0.2057 1.9608 15. H 0.9672 0.7579 0.2093 1.9699 $NRTSTR STR ! Wgt=35.61%; rhoNL=0.78061; D(0)=0.08507 LONE 7 3 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=13.85%; rhoNL=0.95429; D(0)=0.09405 LONE 4 1 7 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 S 4 5 S 4 8 S 5 6 D 5 7 END END STR ! Wgt=10.31%; rhoNL=1.92281; D(0)=0.13347 LONE 4 1 6 1 7 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 S 4 5 S 4 8 T 5 7 END END STR ! Wgt=6.87%; rhoNL=1.91273; D(0)=0.13312 LONE 2 1 7 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 11 S 2 12 D 3 4 S 3 9 S 3 10 S 4 5 S 4 8 S 5 6 D 5 7 END END STR ! Wgt=5.99%; rhoNL=2.02111; D(0)=0.13683 LONE 7 2 10 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 D 3 4 S 3 9 S 4 5 S 4 8 S 5 6 D 5 7 END END STR ! Wgt=3.46%; rhoNL=2.42529; D(0)=0.14989 LONE 3 1 4 1 7 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=2.94%; rhoNL=2.63632; D(0)=0.15627 LONE 7 3 8 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 T 4 5 S 5 7 END END STR ! Wgt=2.68%; rhoNL=2.81296; D(0)=0.16142 LONE 4 1 5 1 7 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 D 3 4 S 3 9 S 4 8 S 5 6 D 5 7 END END STR ! Wgt=2.37%; rhoNL=2.64147; D(0)=0.15642 LONE 7 3 14 1 END BOND D 1 2 S 1 13 S 1 15 S 2 3 S 2 11 S 3 4 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=2.08%; rhoNL=2.63389; D(0)=0.15620 LONE 7 3 9 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 D 2 3 S 2 12 S 3 4 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=1.96%; rhoNL=2.53270; D(0)=0.15317 LONE 3 1 7 3 END BOND D 1 2 S 1 14 S 1 15 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=1.96%; rhoNL=2.65194; D(0)=0.15673 LONE 7 3 12 1 END BOND D 1 2 S 1 13 S 1 15 S 2 3 S 2 11 S 3 4 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=1.77%; rhoNL=2.64768; D(0)=0.15660 LONE 7 3 15 1 END BOND D 1 2 S 1 13 S 1 14 S 2 3 S 2 12 S 3 4 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=1.74%; rhoNL=2.63755; D(0)=0.15630 LONE 7 3 11 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 D 2 3 S 2 12 S 3 4 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=1.51%; rhoNL=2.64534; D(0)=0.15653 LONE 7 3 11 1 END BOND D 1 2 S 1 13 S 1 14 S 2 3 S 2 12 S 3 4 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=1.49%; rhoNL=1.96704; D(0)=0.13499 LONE 2 1 7 2 END BOND S 1 4 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 S 4 5 S 4 8 S 5 6 D 5 7 END END STR ! Wgt=1.21%; rhoNL=1.89682; D(0)=0.13256 LONE 1 1 7 2 END BOND S 1 13 S 1 14 S 1 15 S 2 3 S 2 4 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 S 4 5 S 4 8 S 5 6 D 5 7 END END STR ! Wgt=1.08%; rhoNL=2.61541; D(0)=0.15565 LONE 1 1 7 3 END BOND S 1 13 S 1 14 S 1 15 D 2 3 S 2 11 S 2 12 S 3 9 S 3 10 D 4 5 S 4 8 S 5 6 S 5 7 END END $END NBO analysis completed in 1.41 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52760872 words (402.53 MB) Maximum scratch memory used by G16NBO was 26555 words (0.20 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513668/Gau-15994.EUF" Read unf file /scratch/webmo-13362/513668/Gau-15994.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C5H9O(-1) pentyne primary enolate C1 NAtoms= 15 NBasis= 108 NBsUse= 108 ICharg= -1 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 15 LenBuf= 4000 NRI=1 N= 15 Recovered energy= -271.157012937 dipole= -3.291526972178 0.122921051540 0.074102657409 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C5H9O1(1-)\BESSELMAN\10-Aug-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C5H9O(-1) pentyne primary enolate C1\\-1,1\C,0,0.,0.,0.\C,0,1.3972 37,-0.580666,-0.261424\C,0,2.487157,-0.074816,0.717502\C,0,3.855024,-0 .648656,0.511693\C,0,4.936032,0.102429,0.072954\H,0,4.650264,1.193644, -0.085108\O,0,6.133261,-0.228617,-0.161512\H,0,3.999486,-1.71459,0.708 987\H,0,2.544309,1.023291,0.613919\H,0,2.086279,-0.250225,1.742215\H,0 ,1.35087,-1.679136,-0.205038\H,0,1.717628,-0.346682,-1.286082\H,0,-0.7 5636,-0.389116,-0.696871\H,0,-0.338264,-0.232778,1.019636\H,0,0.004571 ,1.094924,-0.094706\\Version=ES64L-G16RevC.01\State=1-A\HF=-271.157012 9\RMSD=8.887e-09\Dipole=-3.291527,0.1229209,0.0741027\Quadrupole=-16.2 264694,8.456606,7.7698633,0.3691341,1.6240255,-0.1524814\PG=C01 [X(C5H 9O1)]\\@ The archive entry for this job was punched. DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 1 minutes 48.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 10 09:12:00 2020.