Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200947/Gau-22444.inp" -scrdir="/scratch/webmo-13362/200947/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22445. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------ 4-methyl-2-pentyne ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.44886 0.00057 -0.19196 C 2.64794 0.00012 -0.35572 C 4.10724 0.00001 -0.53207 C 4.73947 -1.27319 0.06671 H 4.30906 -2.17489 -0.38033 H 5.8213 -1.28098 -0.11071 H 4.56839 -1.3164 1.14814 C 4.73989 1.27318 0.06677 H 4.31002 2.17493 -0.38067 H 4.5685 1.31665 1.14813 H 5.82173 1.28047 -0.11047 H 4.31813 -0.00005 -1.61229 H -0.30507 -0.74906 0.74129 H -0.35719 0.97608 0.3512 H -0.52728 -0.22735 -0.93486 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 1.448863 0.000566 -0.191961 3 6 0 2.647939 0.000120 -0.355716 4 6 0 4.107235 0.000009 -0.532074 5 6 0 4.739473 -1.273192 0.066707 6 1 0 4.309061 -2.174885 -0.380325 7 1 0 5.821297 -1.280979 -0.110706 8 1 0 4.568386 -1.316396 1.148136 9 6 0 4.739885 1.273182 0.066769 10 1 0 4.310016 2.174933 -0.380669 11 1 0 4.568500 1.316654 1.148127 12 1 0 5.821728 1.280474 -0.110468 13 1 0 4.318127 -0.000047 -1.612294 14 1 0 -0.305072 -0.749058 0.741294 15 1 0 -0.357188 0.976081 0.351204 16 1 0 -0.527284 -0.227345 -0.934863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461524 0.000000 3 C 2.671725 1.210206 0.000000 4 C 4.141556 2.680041 1.469914 0.000000 5 C 4.907960 3.538005 2.484810 1.542499 0.000000 6 H 4.841774 3.598444 2.736892 2.189503 1.094597 7 H 5.961599 4.557098 3.430954 2.180938 1.096303 8 H 4.890937 3.641658 2.771805 2.183733 1.095731 9 C 4.908356 3.537982 2.485039 1.542669 2.546374 10 H 4.842673 3.598566 2.737322 2.189598 3.503448 11 H 4.891111 3.641436 2.771887 2.183894 2.811762 12 H 5.961907 4.557055 3.431092 2.181015 2.779186 13 H 4.609307 3.201566 2.090100 1.100614 2.148831 14 H 1.097121 2.123485 3.238051 4.653066 5.116368 15 H 1.097115 2.123318 3.237750 4.654457 5.578183 16 H 1.097125 2.123441 3.235613 4.657542 5.462204 6 7 8 9 10 6 H 0.000000 7 H 1.777251 0.000000 8 H 1.772130 1.776436 0.000000 9 C 3.503522 2.779332 2.811526 0.000000 10 H 4.349818 3.781558 3.820128 1.094597 0.000000 11 H 3.820251 3.146722 2.633050 1.095718 1.772195 12 H 3.781599 2.561453 3.146217 1.096289 1.777172 13 H 2.499550 2.480942 3.068449 2.149010 2.499501 14 H 4.957947 6.208159 4.923209 5.476863 5.577415 15 H 5.677817 6.594040 5.491068 5.113641 4.873980 16 H 5.243153 6.487978 5.611664 5.567577 5.429322 11 12 13 14 15 11 H 0.000000 12 H 1.776500 0.000000 13 H 3.068601 2.481135 0.000000 14 H 5.308897 6.510160 5.241599 0.000000 15 H 5.001348 6.203612 5.163983 1.769461 0.000000 16 H 5.717499 6.577469 4.897814 1.769482 1.769501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -3.013651 -0.000077 0.126483 2 6 0 -1.564788 0.000489 -0.065478 3 6 0 -0.365712 0.000043 -0.229233 4 6 0 1.093584 -0.000068 -0.405591 5 6 0 1.725822 -1.273269 0.193190 6 1 0 1.295410 -2.174962 -0.253842 7 1 0 2.807646 -1.281056 0.015777 8 1 0 1.554735 -1.316473 1.274619 9 6 0 1.726234 1.273105 0.193252 10 1 0 1.296365 2.174856 -0.254186 11 1 0 1.554849 1.316577 1.274610 12 1 0 2.808077 1.280397 0.016015 13 1 0 1.304476 -0.000124 -1.485811 14 1 0 -3.318723 -0.749135 0.867777 15 1 0 -3.370839 0.976004 0.477687 16 1 0 -3.540935 -0.227422 -0.808380 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4514748 1.6969618 1.4707340 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 **** 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 **** 16 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 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1674439926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.606751750 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0102 ********************************************************************** 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) 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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20735 -10.19908 -10.17561 -10.17560 -10.16906 Alpha occ. eigenvalues -- -10.16300 -0.80540 -0.75860 -0.68286 -0.68209 Alpha occ. eigenvalues -- -0.59919 -0.48568 -0.44989 -0.43806 -0.42182 Alpha occ. eigenvalues -- -0.41988 -0.40635 -0.38330 -0.36216 -0.34513 Alpha occ. eigenvalues -- -0.34434 -0.23993 -0.23970 Alpha virt. eigenvalues -- 0.06331 0.06758 0.10518 0.11664 0.14550 Alpha virt. eigenvalues -- 0.15486 0.16170 0.17360 0.18437 0.18794 Alpha virt. eigenvalues -- 0.19466 0.20880 0.21998 0.24768 0.27317 Alpha virt. eigenvalues -- 0.28126 0.40845 0.47938 0.50686 0.52981 Alpha virt. eigenvalues -- 0.53021 0.54359 0.59971 0.61509 0.63507 Alpha virt. eigenvalues -- 0.66628 0.66891 0.73410 0.74283 0.77146 Alpha virt. eigenvalues -- 0.77748 0.82712 0.83187 0.84536 0.87706 Alpha virt. eigenvalues -- 0.88906 0.89633 0.89759 0.91570 0.92105 Alpha virt. eigenvalues -- 0.95170 0.96568 0.97819 0.99093 1.01968 Alpha virt. eigenvalues -- 1.12473 1.30773 1.33932 1.39741 1.39996 Alpha virt. eigenvalues -- 1.49397 1.56255 1.57927 1.59830 1.63207 Alpha virt. eigenvalues -- 1.64235 1.76986 1.77636 1.81257 1.85722 Alpha virt. eigenvalues -- 1.90290 1.92898 1.99989 2.00463 2.04361 Alpha virt. eigenvalues -- 2.09069 2.09634 2.11294 2.24518 2.25386 Alpha virt. eigenvalues -- 2.25462 2.28267 2.31532 2.41048 2.43289 Alpha virt. eigenvalues -- 2.51878 2.63397 2.78735 2.89792 2.94830 Alpha virt. eigenvalues -- 3.51275 4.11316 4.17240 4.28297 4.33622 Alpha virt. eigenvalues -- 4.57849 4.83592 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20735 -10.19908 -10.17561 -10.17560 -10.16906 1 1 C 1S -0.00001 0.99293 0.00000 0.00000 -0.00539 2 2S 0.00004 0.05012 0.00000 0.00000 -0.00028 3 2PX -0.00002 0.00028 0.00001 0.00001 -0.00085 4 2PY 0.00000 0.00000 -0.00001 0.00001 0.00000 5 2PZ 0.00000 -0.00004 -0.00001 -0.00001 0.00011 6 3S 0.00105 -0.01982 0.00038 0.00069 0.00136 7 3PX 0.00036 -0.00213 0.00015 0.00027 0.00106 8 3PY 0.00000 0.00000 0.00011 -0.00006 0.00000 9 3PZ 0.00005 0.00028 0.00006 0.00010 -0.00016 10 4XX -0.00009 -0.00904 0.00000 -0.00001 -0.00097 11 4YY 0.00000 -0.00910 0.00001 0.00001 -0.00010 12 4ZZ -0.00001 -0.00910 -0.00001 0.00000 -0.00011 13 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 14 4XZ 0.00002 -0.00001 0.00001 0.00001 0.00013 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 C 1S 0.00008 0.00517 0.00001 0.00001 0.97350 17 2S 0.00015 0.00007 -0.00002 -0.00003 0.04783 18 2PX 0.00033 0.00029 0.00002 0.00004 -0.00015 19 2PY 0.00000 0.00000 0.00002 -0.00001 0.00000 20 2PZ -0.00004 -0.00004 0.00001 0.00002 0.00001 21 3S 0.00843 0.00475 0.00183 0.00326 -0.01213 22 3PX 0.00433 -0.00532 0.00117 0.00209 -0.00184 23 3PY 0.00000 0.00000 -0.00019 0.00011 0.00000 24 3PZ -0.00078 0.00071 -0.00029 -0.00052 0.00029 25 4XX 0.00031 -0.00087 0.00003 0.00005 -0.00809 26 4YY 0.00000 -0.00019 0.00000 0.00001 -0.01000 27 4ZZ 0.00001 -0.00021 0.00001 0.00002 -0.00997 28 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.03363 81 2S 0.00552 0.01819 -0.00620 -0.00004 -0.03475 82 9 C 1S 0.02261 0.01050 0.01961 0.01609 -0.04074 83 2S 0.01550 -0.00399 0.01432 -0.01325 0.26893 84 2PX 0.01432 0.00680 0.02898 -0.00357 0.00084 85 2PY 0.06814 0.04620 0.07916 0.04977 -0.00074 86 2PZ 0.02980 0.02471 0.04817 0.02254 -0.00026 87 3S -0.39404 -0.22051 -0.28266 -0.27213 -0.05029 88 3PX 0.17639 -0.00020 0.02684 0.12299 0.06499 89 3PY 0.20177 0.08756 0.19447 0.09554 0.08746 90 3PZ 0.07449 0.09234 0.02924 0.04277 0.01135 91 4XX 0.02556 0.10919 0.20227 0.06966 -0.15459 92 4YY -0.02448 -0.15708 -0.16706 -0.02643 -0.14610 93 4ZZ 0.05373 0.07579 -0.01380 0.02330 -0.16763 94 4XY -0.18411 0.04127 -0.06547 -0.06261 0.01012 95 4XZ -0.08664 -0.03930 -0.01509 -0.03841 0.00666 96 4YZ -0.09748 -0.05031 -0.19278 -0.03165 0.02545 97 10 H 1S -0.01385 0.06070 -0.03320 0.02930 0.03013 98 2S 0.03222 -0.00923 -0.01763 0.01718 -0.04628 99 11 H 1S 0.01396 -0.04479 0.03619 0.02887 0.03376 100 2S 0.00542 0.01820 0.00606 0.00011 -0.03516 101 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0.00001 -0.00620 -0.01684 0.10636 0.14209 101 12 H 1S 0.00000 -0.00043 -0.00601 -0.00043 -0.00620 102 2S 0.00000 -0.00652 -0.01611 -0.00654 -0.01646 103 13 H 1S 0.00006 -0.00001 -0.00051 0.00000 0.00045 104 2S 0.00018 -0.00047 -0.00234 0.00037 0.00478 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 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21241 102 2S 0.11042 0.15210 103 13 H 1S -0.00001 -0.00050 0.21669 104 2S -0.00054 -0.00178 0.11539 0.16333 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21131 106 2S 0.00000 0.00000 0.00000 -0.00001 0.10344 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00039 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00628 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00039 110 2S 0.00000 0.00000 0.00000 0.00003 -0.00630 106 107 108 109 110 106 2S 0.13176 107 15 H 1S -0.00629 0.21130 108 2S -0.01829 0.10342 0.13170 109 16 H 1S -0.00629 -0.00039 -0.00629 0.21130 110 2S -0.01834 -0.00629 -0.01829 0.10344 0.13186 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67451 3 2PX 0.68834 4 2PY 0.73111 5 2PZ 0.73040 6 3S 0.64615 7 3PX 0.35607 8 3PY 0.36264 9 3PZ 0.36271 10 4XX -0.00105 11 4YY 0.00462 12 4ZZ 0.00347 13 4XY 0.00664 14 4XZ 0.00879 15 4YZ 0.00724 16 2 C 1S 1.99177 17 2S 0.70213 18 2PX 0.79423 19 2PY 0.61159 20 2PZ 0.61490 21 3S 0.63324 22 3PX -0.10333 23 3PY 0.39491 24 3PZ 0.38096 25 4XX 0.01747 26 4YY -0.02537 27 4ZZ -0.02455 28 4XY 0.01027 29 4XZ 0.01034 30 4YZ 0.00030 31 3 C 1S 1.99189 32 2S 0.70515 33 2PX 0.79920 34 2PY 0.61115 35 2PZ 0.61236 36 3S 0.59998 37 3PX -0.13679 38 3PY 0.37349 39 3PZ 0.36205 40 4XX 0.01681 41 4YY -0.02515 42 4ZZ -0.02434 43 4XY 0.01031 44 4XZ 0.01023 45 4YZ 0.00016 46 4 C 1S 1.99246 47 2S 0.68009 48 2PX 0.67441 49 2PY 0.69923 50 2PZ 0.72260 51 3S 0.58631 52 3PX 0.30593 53 3PY 0.23342 54 3PZ 0.29418 55 4XX -0.00025 56 4YY -0.00310 57 4ZZ 0.00713 58 4XY 0.00978 59 4XZ 0.00594 60 4YZ 0.00605 61 5 C 1S 1.99189 62 2S 0.67935 63 2PX 0.70988 64 2PY 0.69499 65 2PZ 0.71300 66 3S 0.63537 67 3PX 0.33235 68 3PY 0.30170 69 3PZ 0.34706 70 4XX 0.00665 71 4YY 0.00119 72 4ZZ 0.00681 73 4XY 0.00522 74 4XZ 0.00229 75 4YZ 0.00546 76 6 H 1S 0.52649 77 2S 0.32069 78 7 H 1S 0.52744 79 2S 0.33164 80 8 H 1S 0.52592 81 2S 0.32346 82 9 C 1S 1.99189 83 2S 0.67935 84 2PX 0.70986 85 2PY 0.69495 86 2PZ 0.71301 87 3S 0.63540 88 3PX 0.33232 89 3PY 0.30174 90 3PZ 0.34705 91 4XX 0.00665 92 4YY 0.00119 93 4ZZ 0.00681 94 4XY 0.00522 95 4XZ 0.00229 96 4YZ 0.00547 97 10 H 1S 0.52650 98 2S 0.32073 99 11 H 1S 0.52592 100 2S 0.32341 101 12 H 1S 0.52744 102 2S 0.33163 103 13 H 1S 0.53006 104 2S 0.31686 105 14 H 1S 0.52199 106 2S 0.30218 107 15 H 1S 0.52199 108 2S 0.30215 109 16 H 1S 0.52196 110 2S 0.30209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204179 0.399536 -0.111479 0.002777 -0.000011 -0.000016 2 C 0.399536 5.142952 0.653143 -0.106711 -0.000792 0.000316 3 C -0.111479 0.653143 5.109960 0.385706 -0.043441 -0.001490 4 C 0.002777 -0.106711 0.385706 5.001852 0.361024 -0.027790 5 C -0.000011 -0.000792 -0.043441 0.361024 5.115711 0.371201 6 H -0.000016 0.000316 -0.001490 -0.027790 0.371201 0.562208 7 H 0.000001 0.000152 0.005673 -0.030600 0.360071 -0.029047 8 H -0.000035 -0.001297 -0.005499 -0.027719 0.372049 -0.029587 9 C -0.000011 -0.000780 -0.043381 0.360971 -0.051621 0.005011 10 H -0.000016 0.000314 -0.001513 -0.027764 0.005010 -0.000177 11 H -0.000034 -0.001293 -0.005469 -0.027739 -0.005624 -0.000041 12 H 0.000001 0.000151 0.005664 -0.030588 -0.003455 -0.000070 13 H -0.000075 -0.003706 -0.045993 0.380811 -0.046916 -0.003331 14 H 0.359285 -0.024607 0.002075 0.000025 0.000019 -0.000001 15 H 0.359522 -0.024507 0.001771 0.000000 -0.000003 0.000001 16 H 0.359863 -0.024003 0.000775 -0.000081 -0.000002 -0.000002 7 8 9 10 11 12 1 C 0.000001 -0.000035 -0.000011 -0.000016 -0.000034 0.000001 2 C 0.000152 -0.001297 -0.000780 0.000314 -0.001293 0.000151 3 C 0.005673 -0.005499 -0.043381 -0.001513 -0.005469 0.005664 4 C -0.030600 -0.027719 0.360971 -0.027764 -0.027739 -0.030588 5 C 0.360071 0.372049 -0.051621 0.005010 -0.005624 -0.003455 6 H -0.029047 -0.029587 0.005011 -0.000177 -0.000041 -0.000070 7 H 0.585365 -0.029655 -0.003441 -0.000070 -0.000113 0.003586 8 H -0.029655 0.566201 -0.005628 -0.000041 0.005099 -0.000112 9 C -0.003441 -0.005628 5.115625 0.371209 0.372047 0.360071 10 H -0.000070 -0.000041 0.371209 0.562272 -0.029583 -0.029074 11 H -0.000113 0.005099 0.372047 -0.029583 0.566103 -0.029634 12 H 0.003586 -0.000112 0.360071 -0.029074 -0.029634 0.585360 13 H -0.002849 0.005609 -0.046878 -0.003334 0.005607 -0.002832 14 H 0.000000 -0.000006 -0.000001 0.000001 -0.000002 0.000000 15 H 0.000000 0.000000 0.000019 -0.000004 -0.000002 0.000000 16 H 0.000000 0.000001 -0.000004 -0.000001 0.000001 0.000000 13 14 15 16 1 C -0.000075 0.359285 0.359522 0.359863 2 C -0.003706 -0.024607 -0.024507 -0.024003 3 C -0.045993 0.002075 0.001771 0.000775 4 C 0.380811 0.000025 0.000000 -0.000081 5 C -0.046916 0.000019 -0.000003 -0.000002 6 H -0.003331 -0.000001 0.000001 -0.000002 7 H -0.002849 0.000000 0.000000 0.000000 8 H 0.005609 -0.000006 0.000000 0.000001 9 C -0.046878 -0.000001 0.000019 -0.000004 10 H -0.003334 0.000001 -0.000004 -0.000001 11 H 0.005607 -0.000002 -0.000002 0.000001 12 H -0.002832 0.000000 0.000000 0.000000 13 H 0.610791 -0.000006 -0.000003 0.000027 14 H -0.000006 0.549959 -0.031249 -0.031315 15 H -0.000003 -0.031249 0.549845 -0.031253 16 H 0.000027 -0.031315 -0.031253 0.550042 Mulliken charges: 1 1 C -0.573488 2 C -0.008868 3 C 0.093498 4 C -0.214174 5 C -0.433220 6 H 0.152816 7 H 0.140927 8 H 0.150621 9 C -0.433208 10 H 0.152770 11 H 0.150679 12 H 0.140932 13 H 0.153078 14 H 0.175823 15 H 0.175864 16 H 0.175951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045850 2 C -0.008868 3 C 0.093498 4 C -0.061095 5 C 0.011143 9 C 0.011173 Electronic spatial extent (au): = 865.9709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1059 Y= -0.0005 Z= 0.0274 Tot= 0.1094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5155 YY= -38.3749 ZZ= -38.0864 XY= 0.0006 XZ= -0.8921 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8101 YY= -2.0494 ZZ= -1.7608 XY= 0.0006 XZ= -0.8921 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2453 YYY= 0.3668 ZZZ= 0.4560 XYY= -0.8901 XXY= -0.0062 XXZ= -0.1202 XZZ= 0.1507 YZZ= -0.3623 YYZ= -0.1001 XYZ= -0.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.8416 YYYY= -219.2063 ZZZZ= -78.1033 XXXY= 0.0637 XXXZ= -3.9493 YYYX= -1.2864 YYYZ= 0.0703 ZZZX= -0.2493 ZZZY= -0.2051 XXYY= -184.5649 XXZZ= -158.3800 YYZZ= -50.2562 XXYZ= 0.3377 YYXZ= -3.0569 ZZXY= 1.2512 N-N= 2.121674439926D+02 E-N=-9.663823770589D+02 KE= 2.322320569249D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.207346 15.889528 2 O -10.199076 15.882485 3 O -10.175612 15.882673 4 O -10.175598 15.882002 5 O -10.169058 15.870787 6 O -10.163001 15.883275 7 O -0.805400 1.409914 8 O -0.758598 1.503136 9 O -0.682863 1.654301 10 O -0.682095 1.339434 11 O -0.599194 1.448071 12 O -0.485679 1.135374 13 O -0.449888 1.193661 14 O -0.438062 1.144052 15 O -0.421823 0.966800 16 O -0.419885 0.964196 17 O -0.406345 1.052673 18 O -0.383297 1.012502 19 O -0.362159 1.281121 20 O -0.345131 1.099073 21 O -0.344341 1.212541 22 O -0.239925 1.221346 23 O -0.239698 1.187085 24 V 0.063307 1.178085 25 V 0.067584 1.327845 26 V 0.105176 0.985001 27 V 0.116641 1.037117 28 V 0.145497 0.904653 29 V 0.154863 0.963174 30 V 0.161695 1.061210 31 V 0.173603 1.087252 32 V 0.184373 1.011153 33 V 0.187940 1.236190 34 V 0.194655 1.001712 35 V 0.208803 1.073402 36 V 0.219980 1.778404 37 V 0.247682 1.449734 38 V 0.273172 1.446107 39 V 0.281256 1.637036 40 V 0.408453 1.628986 41 V 0.479383 1.487778 42 V 0.506865 1.745835 43 V 0.529810 1.863221 44 V 0.530209 1.836755 45 V 0.543594 1.657199 46 V 0.599708 2.084657 47 V 0.615089 2.055558 48 V 0.635069 2.372743 49 V 0.666281 2.123442 50 V 0.668914 1.976018 51 V 0.734096 2.209816 52 V 0.742827 2.301520 53 V 0.771460 2.494960 54 V 0.777484 2.064707 55 V 0.827122 2.405385 56 V 0.831866 2.518820 57 V 0.845363 2.525720 58 V 0.877058 2.631727 59 V 0.889060 2.400742 60 V 0.896327 2.386307 61 V 0.897586 2.519165 62 V 0.915705 2.591055 63 V 0.921050 2.782787 64 V 0.951702 2.667787 65 V 0.965678 2.281634 66 V 0.978188 2.431573 67 V 0.990934 2.671990 68 V 1.019681 2.087360 69 V 1.124728 3.482039 70 V 1.307731 2.434358 71 V 1.339319 2.363361 72 V 1.397414 2.509167 73 V 1.399964 2.560399 74 V 1.493967 2.482706 75 V 1.562546 2.702243 76 V 1.579266 2.668079 77 V 1.598298 2.661991 78 V 1.632067 2.785927 79 V 1.642348 2.768304 80 V 1.769858 3.007022 81 V 1.776360 2.996683 82 V 1.812570 3.089067 83 V 1.857216 3.061188 84 V 1.902904 3.126741 85 V 1.928975 3.099930 86 V 1.999888 3.282060 87 V 2.004629 3.231710 88 V 2.043609 3.269784 89 V 2.090687 3.403065 90 V 2.096338 3.389903 91 V 2.112944 3.539871 92 V 2.245181 3.620199 93 V 2.253858 3.637478 94 V 2.254623 3.616692 95 V 2.282672 3.945856 96 V 2.315321 3.693063 97 V 2.410476 3.765540 98 V 2.432894 3.842326 99 V 2.518782 4.131074 100 V 2.633972 4.213457 101 V 2.787352 4.968081 102 V 2.897918 4.291463 103 V 2.948298 4.355562 104 V 3.512748 6.689115 105 V 4.113157 10.159244 106 V 4.172401 10.266994 107 V 4.282966 10.268901 108 V 4.336218 10.220081 109 V 4.578490 10.218915 110 V 4.835917 10.286390 Total kinetic energy from orbitals= 2.322320569249D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 4-methyl-2-pentyne Storage needed: 37194 in NPA, 49001 in NBO ( 33552992 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.06760 2 C 1 S Val( 2S) 1.10741 -0.25297 3 C 1 S Ryd( 3S) 0.00108 1.37971 4 C 1 S Ryd( 4S) 0.00000 4.16997 5 C 1 px Val( 2p) 1.10631 -0.07535 6 C 1 px Ryd( 3p) 0.00090 0.48727 7 C 1 py Val( 2p) 1.25908 -0.09382 8 C 1 py Ryd( 3p) 0.00034 0.64843 9 C 1 pz Val( 2p) 1.25648 -0.09349 10 C 1 pz Ryd( 3p) 0.00034 0.64584 11 C 1 dxy Ryd( 3d) 0.00055 1.91323 12 C 1 dxz Ryd( 3d) 0.00075 2.01087 13 C 1 dyz Ryd( 3d) 0.00077 2.07325 14 C 1 dx2y2 Ryd( 3d) 0.00090 2.26389 15 C 1 dz2 Ryd( 3d) 0.00059 2.03607 16 C 2 S Cor( 1S) 1.99850 -10.01545 17 C 2 S Val( 2S) 0.87625 -0.06341 18 C 2 S Ryd( 3S) 0.00237 1.55343 19 C 2 S Ryd( 4S) 0.00014 3.10472 20 C 2 px Val( 2p) 1.11975 0.05195 21 C 2 px Ryd( 3p) 0.00214 1.51299 22 C 2 py Val( 2p) 1.00576 -0.05022 23 C 2 py Ryd( 3p) 0.00172 0.68856 24 C 2 pz Val( 2p) 1.00876 -0.04885 25 C 2 pz Ryd( 3p) 0.00175 0.70467 26 C 2 dxy Ryd( 3d) 0.00091 2.16370 27 C 2 dxz Ryd( 3d) 0.00092 2.21756 28 C 2 dyz Ryd( 3d) 0.00004 1.77341 29 C 2 dx2y2 Ryd( 3d) 0.00052 2.80983 30 C 2 dz2 Ryd( 3d) 0.00019 2.10960 31 C 3 S Cor( 1S) 1.99857 -10.00666 32 C 3 S Val( 2S) 0.87228 -0.05714 33 C 3 S Ryd( 3S) 0.00369 1.48559 34 C 3 S Ryd( 4S) 0.00008 3.37261 35 C 3 px Val( 2p) 1.12516 0.05484 36 C 3 px Ryd( 3p) 0.00269 1.57011 37 C 3 py Val( 2p) 1.00850 -0.04841 38 C 3 py Ryd( 3p) 0.00306 0.76682 39 C 3 pz Val( 2p) 1.01161 -0.04864 40 C 3 pz Ryd( 3p) 0.00243 0.74553 41 C 3 dxy Ryd( 3d) 0.00099 2.17820 42 C 3 dxz Ryd( 3d) 0.00093 2.23605 43 C 3 dyz Ryd( 3d) 0.00002 1.81065 44 C 3 dx2y2 Ryd( 3d) 0.00053 2.80540 45 C 3 dz2 Ryd( 3d) 0.00026 2.12779 46 C 4 S Cor( 1S) 1.99915 -10.06671 47 C 4 S Val( 2S) 0.97880 -0.20344 48 C 4 S Ryd( 3S) 0.00151 1.54204 49 C 4 S Ryd( 4S) 0.00002 4.40564 50 C 4 px Val( 2p) 1.05278 -0.06625 51 C 4 px Ryd( 3p) 0.00170 0.63092 52 C 4 py Val( 2p) 1.05970 -0.07866 53 C 4 py Ryd( 3p) 0.00117 0.72821 54 C 4 pz Val( 2p) 1.21012 -0.08528 55 C 4 pz Ryd( 3p) 0.00193 0.86493 56 C 4 dxy Ryd( 3d) 0.00071 2.12553 57 C 4 dxz Ryd( 3d) 0.00049 1.99152 58 C 4 dyz Ryd( 3d) 0.00051 2.07951 59 C 4 dx2y2 Ryd( 3d) 0.00104 2.31484 60 C 4 dz2 Ryd( 3d) 0.00132 2.24679 61 C 5 S Cor( 1S) 1.99943 -10.04610 62 C 5 S Val( 2S) 1.10327 -0.25016 63 C 5 S Ryd( 3S) 0.00040 1.26946 64 C 5 S Ryd( 4S) 0.00002 4.21822 65 C 5 px Val( 2p) 1.20634 -0.07480 66 C 5 px Ryd( 3p) 0.00122 0.68884 67 C 5 py Val( 2p) 1.12378 -0.06913 68 C 5 py Ryd( 3p) 0.00168 0.62266 69 C 5 pz Val( 2p) 1.21861 -0.07528 70 C 5 pz Ryd( 3p) 0.00135 0.64275 71 C 5 dxy Ryd( 3d) 0.00049 2.02936 72 C 5 dxz Ryd( 3d) 0.00023 1.91582 73 C 5 dyz Ryd( 3d) 0.00050 2.03510 74 C 5 dx2y2 Ryd( 3d) 0.00098 2.16179 75 C 5 dz2 Ryd( 3d) 0.00112 2.19777 76 H 6 S Val( 1S) 0.76167 0.09781 77 H 6 S Ryd( 2S) 0.00086 0.65258 78 H 7 S Val( 1S) 0.77104 0.08789 79 H 7 S Ryd( 2S) 0.00104 0.65785 80 H 8 S Val( 1S) 0.76822 0.09205 81 H 8 S Ryd( 2S) 0.00126 0.66263 82 C 9 S Cor( 1S) 1.99943 -10.04612 83 C 9 S Val( 2S) 1.10332 -0.25019 84 C 9 S Ryd( 3S) 0.00040 1.26948 85 C 9 S Ryd( 4S) 0.00002 4.21813 86 C 9 px Val( 2p) 1.20628 -0.07480 87 C 9 px Ryd( 3p) 0.00122 0.68872 88 C 9 py Val( 2p) 1.12376 -0.06914 89 C 9 py Ryd( 3p) 0.00168 0.62268 90 C 9 pz Val( 2p) 1.21862 -0.07528 91 C 9 pz Ryd( 3p) 0.00135 0.64279 92 C 9 dxy Ryd( 3d) 0.00049 2.02917 93 C 9 dxz Ryd( 3d) 0.00023 1.91585 94 C 9 dyz Ryd( 3d) 0.00050 2.03517 95 C 9 dx2y2 Ryd( 3d) 0.00099 2.16175 96 C 9 dz2 Ryd( 3d) 0.00112 2.19764 97 H 10 S Val( 1S) 0.76171 0.09778 98 H 10 S Ryd( 2S) 0.00086 0.65255 99 H 11 S Val( 1S) 0.76818 0.09209 100 H 11 S Ryd( 2S) 0.00126 0.66262 101 H 12 S Val( 1S) 0.77104 0.08790 102 H 12 S Ryd( 2S) 0.00104 0.65785 103 H 13 S Val( 1S) 0.73792 0.09830 104 H 13 S Ryd( 2S) 0.00211 0.65342 105 H 14 S Val( 1S) 0.74451 0.08424 106 H 14 S Ryd( 2S) 0.00104 0.63908 107 H 15 S Val( 1S) 0.74451 0.08425 108 H 15 S Ryd( 2S) 0.00104 0.63910 109 H 16 S Val( 1S) 0.74448 0.08427 110 H 16 S Ryd( 2S) 0.00105 0.63907 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.73484 1.99934 4.72929 0.00621 6.73484 C 2 -0.01971 1.99850 4.01053 0.01068 6.01971 C 3 -0.03082 1.99857 4.01756 0.01470 6.03082 C 4 -0.31096 1.99915 4.30140 0.01041 6.31096 C 5 -0.65942 1.99943 4.65200 0.00799 6.65942 H 6 0.23747 0.00000 0.76167 0.00086 0.76253 H 7 0.22792 0.00000 0.77104 0.00104 0.77208 H 8 0.23052 0.00000 0.76822 0.00126 0.76948 C 9 -0.65941 1.99943 4.65199 0.00799 6.65941 H 10 0.23743 0.00000 0.76171 0.00086 0.76257 H 11 0.23056 0.00000 0.76818 0.00126 0.76944 H 12 0.22791 0.00000 0.77104 0.00104 0.77209 H 13 0.25997 0.00000 0.73792 0.00211 0.74003 H 14 0.25446 0.00000 0.74451 0.00104 0.74554 H 15 0.25445 0.00000 0.74451 0.00104 0.74555 H 16 0.25447 0.00000 0.74448 0.00105 0.74553 ======================================================================= * Total * 0.00000 11.99441 33.93605 0.06954 46.00000 Natural Population -------------------------------------------------------- Core 11.99441 ( 99.9534% of 12) Valence 33.93605 ( 99.8119% of 34) Natural Minimal Basis 45.93046 ( 99.8488% of 46) Natural Rydberg Basis 0.06954 ( 0.1512% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.62) C 2 [core]2S( 0.88)2p( 3.13)3p( 0.01) C 3 [core]2S( 0.87)2p( 3.15)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.32) C 5 [core]2S( 1.10)2p( 3.55) H 6 1S( 0.76) H 7 1S( 0.77) H 8 1S( 0.77) C 9 [core]2S( 1.10)2p( 3.55) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.74) H 14 1S( 0.74) H 15 1S( 0.74) H 16 1S( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 45.65558 0.34442 6 17 0 0 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 11.99442 ( 99.954% of 12) Valence Lewis 33.66116 ( 99.003% of 34) ================== ============================ Total Lewis 45.65558 ( 99.251% of 46) ----------------------------------------------------- Valence non-Lewis 0.29400 ( 0.639% of 46) Rydberg non-Lewis 0.05043 ( 0.110% of 46) ================== ============================ Total non-Lewis 0.34442 ( 0.749% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98775) BD ( 1) C 1 - C 2 ( 50.09%) 0.7077* C 1 s( 27.68%)p 2.61( 72.26%)d 0.00( 0.06%) 0.0001 0.5257 -0.0211 -0.0007 0.8426 0.0155 0.0003 0.0000 -0.1115 -0.0020 0.0000 -0.0055 0.0000 0.0206 -0.0114 ( 49.91%) 0.7065* C 2 s( 47.59%)p 1.10( 52.38%)d 0.00( 0.03%) -0.0006 0.6898 0.0060 -0.0062 -0.7174 0.0073 -0.0002 0.0000 0.0954 -0.0011 0.0000 -0.0039 0.0000 0.0152 -0.0085 2. (1.97705) BD ( 1) C 1 - H 14 ( 62.70%) 0.7918* C 1 s( 24.12%)p 3.14( 75.82%)d 0.00( 0.06%) -0.0001 0.4911 0.0050 0.0002 -0.2276 -0.0064 -0.5984 0.0050 0.5901 -0.0038 0.0060 -0.0059 -0.0198 -0.0090 0.0046 ( 37.30%) 0.6107* H 14 s(100.00%) 1.0000 0.0020 3. (1.97706) BD ( 1) C 1 - H 15 ( 62.70%) 0.7918* C 1 s( 24.12%)p 3.14( 75.83%)d 0.00( 0.06%) -0.0001 0.4911 0.0050 0.0002 -0.2694 -0.0061 0.7798 -0.0065 0.2785 -0.0012 -0.0097 -0.0034 0.0120 -0.0156 -0.0085 ( 37.30%) 0.6107* H 15 s(100.00%) 1.0000 0.0020 4. (1.97705) BD ( 1) C 1 - H 16 ( 62.70%) 0.7919* C 1 s( 24.13%)p 3.14( 75.81%)d 0.00( 0.06%) -0.0001 0.4912 0.0051 0.0002 -0.4051 -0.0050 -0.1816 0.0015 -0.7490 0.0073 0.0036 0.0151 0.0078 0.0029 0.0159 ( 37.30%) 0.6107* H 16 s(100.00%) 1.0000 0.0020 5. (1.98159) BD ( 1) C 2 - C 3 ( 49.91%) 0.7065* C 2 s( 52.35%)p 0.91( 47.60%)d 0.00( 0.04%) -0.0002 0.7235 -0.0095 0.0060 0.6839 0.0046 -0.0002 0.0000 -0.0913 -0.0012 0.0000 -0.0047 0.0000 0.0173 -0.0096 ( 50.09%) 0.7077* C 3 s( 52.11%)p 0.92( 47.85%)d 0.00( 0.04%) -0.0002 0.7215 -0.0214 0.0038 -0.6850 -0.0125 0.0003 0.0000 0.0952 0.0018 0.0000 -0.0050 0.0000 0.0176 -0.0098 6. (1.96599) BD ( 2) C 2 - C 3 ( 49.92%) 0.7066* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0003 0.0016 0.0012 0.1321 -0.0015 -0.0081 0.0000 0.9909 -0.0009 -0.0001 0.0245 0.0005 0.0037 -0.0053 ( 50.08%) 0.7077* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0001 -0.0044 0.0049 0.0008 0.1330 -0.0037 -0.0081 0.0000 0.9907 0.0042 0.0002 -0.0247 0.0000 -0.0026 0.0069 7. (1.96569) BD ( 3) C 2 - C 3 ( 49.93%) 0.7066* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 0.0011 0.0000 0.9996 -0.0012 0.0080 0.0000 0.0251 0.0003 -0.0041 0.0003 0.0004 ( 50.07%) 0.7076* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0002 0.0000 0.0000 0.0013 0.0000 0.9996 0.0010 0.0080 0.0000 -0.0255 -0.0002 0.0029 0.0000 0.0001 8. (1.97626) BD ( 1) C 3 - C 4 ( 49.81%) 0.7058* C 3 s( 47.81%)p 1.09( 52.15%)d 0.00( 0.03%) -0.0004 0.6913 0.0166 -0.0042 0.7156 -0.0268 0.0000 0.0000 -0.0931 -0.0050 0.0000 -0.0033 0.0000 0.0155 -0.0086 ( 50.19%) 0.7084* C 4 s( 25.58%)p 2.91( 74.35%)d 0.00( 0.06%) 0.0000 0.5056 -0.0145 -0.0003 -0.8551 -0.0104 0.0001 0.0000 0.1102 -0.0103 0.0000 -0.0056 0.0000 0.0218 -0.0117 9. (1.97488) BD ( 1) C 4 - C 5 ( 51.55%) 0.7180* C 4 s( 26.18%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0000 0.5116 -0.0045 0.0004 0.3466 0.0032 -0.7069 -0.0064 0.3433 -0.0100 -0.0091 0.0040 -0.0121 -0.0100 -0.0046 ( 48.45%) 0.6961* C 5 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0005 0.5274 -0.0071 0.0027 -0.3509 0.0011 0.6992 0.0005 -0.3306 -0.0097 -0.0122 0.0056 -0.0110 -0.0088 -0.0057 10. (1.97486) BD ( 1) C 4 - C 9 ( 51.55%) 0.7180* C 4 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0000 0.5116 -0.0045 0.0004 0.3468 0.0032 0.7069 0.0064 0.3432 -0.0100 0.0091 0.0040 0.0121 -0.0100 -0.0046 ( 48.45%) 0.6961* C 9 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0005 0.5273 -0.0071 0.0027 -0.3511 0.0011 -0.6991 -0.0005 -0.3306 -0.0097 0.0122 0.0056 0.0110 -0.0087 -0.0057 11. (1.96116) BD ( 1) C 4 - H 13 ( 63.12%) 0.7945* C 4 s( 22.11%)p 3.52( 77.82%)d 0.00( 0.07%) 0.0002 -0.4699 -0.0170 0.0003 -0.1655 0.0031 0.0000 0.0000 0.8664 -0.0129 0.0000 0.0054 0.0000 -0.0013 -0.0253 ( 36.88%) 0.6073* H 13 s(100.00%) -1.0000 -0.0046 12. (1.99054) BD ( 1) C 5 - H 6 ( 61.89%) 0.7867* C 5 s( 24.34%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0000 -0.4933 -0.0001 0.0006 0.3424 -0.0094 0.7136 0.0045 0.3596 -0.0092 -0.0144 -0.0068 -0.0150 0.0110 0.0060 ( 38.11%) 0.6173* H 6 s(100.00%) -1.0000 -0.0004 13. (1.98891) BD ( 1) C 5 - H 7 ( 61.44%) 0.7838* C 5 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.06%) -0.0001 0.4883 0.0016 -0.0009 0.8604 -0.0008 -0.0036 -0.0149 -0.1426 0.0059 0.0002 -0.0071 0.0003 0.0215 -0.0114 ( 38.56%) 0.6210* H 7 s(100.00%) 1.0000 0.0010 14. (1.99144) BD ( 1) C 5 - H 8 ( 61.66%) 0.7853* C 5 s( 23.97%)p 3.17( 75.96%)d 0.00( 0.06%) 0.0000 0.4896 0.0029 -0.0007 -0.1354 0.0064 -0.0302 -0.0153 0.8603 0.0004 0.0006 -0.0068 -0.0013 0.0006 0.0243 ( 38.34%) 0.6192* H 8 s(100.00%) 1.0000 0.0015 15. (1.99055) BD ( 1) C 9 - H 10 ( 61.89%) 0.7867* C 9 s( 24.34%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0000 0.4933 0.0001 -0.0006 -0.3420 0.0094 0.7137 0.0045 -0.3599 0.0092 -0.0144 0.0068 -0.0150 -0.0110 -0.0060 ( 38.11%) 0.6173* H 10 s(100.00%) 1.0000 0.0004 16. (1.99145) BD ( 1) C 9 - H 11 ( 61.67%) 0.7853* C 9 s( 23.98%)p 3.17( 75.96%)d 0.00( 0.06%) 0.0000 0.4897 0.0029 -0.0007 -0.1357 0.0064 0.0304 0.0153 0.8602 0.0004 -0.0007 -0.0068 0.0013 0.0006 0.0243 ( 38.33%) 0.6191* H 11 s(100.00%) 1.0000 0.0015 17. (1.98891) BD ( 1) C 9 - H 12 ( 61.44%) 0.7838* C 9 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.06%) -0.0001 0.4883 0.0016 -0.0009 0.8605 -0.0007 0.0032 0.0148 -0.1424 0.0059 -0.0002 -0.0071 -0.0003 0.0215 -0.0114 ( 38.56%) 0.6210* H 12 s(100.00%) 1.0000 0.0010 18. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99851) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99857) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99943) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 -0.0004 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99943) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0004 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00119) RY*( 1) C 1 s( 52.42%)p 0.90( 47.21%)d 0.01( 0.37%) 0.0000 0.0023 0.7239 -0.0152 0.0273 -0.6802 0.0000 -0.0011 -0.0032 0.0930 0.0007 0.0056 0.0022 0.0533 -0.0292 25. (0.00071) RY*( 2) C 1 s( 0.00%)p 1.00( 37.33%)d 1.68( 62.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0196 0.6106 -0.0002 -0.0055 0.7553 0.0044 -0.2187 0.0451 0.0796 26. (0.00071) RY*( 3) C 1 s( 0.02%)p99.99( 36.99%)d99.99( 62.99%) 0.0000 0.0000 0.0119 -0.0033 -0.0022 -0.0916 -0.0002 -0.0057 -0.0195 -0.6009 -0.0198 -0.7691 -0.0887 -0.1565 0.0755 27. (0.00008) RY*( 4) C 1 s( 39.64%)p 1.19( 47.25%)d 0.33( 13.11%) 28. (0.00001) RY*( 5) C 1 s( 0.39%)p99.99( 61.62%)d96.49( 37.98%) 29. (0.00000) RY*( 6) C 1 s( 99.46%)p 0.00( 0.38%)d 0.00( 0.15%) 30. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 60.49%)d 0.65( 39.51%) 31. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 2.27%)d43.09( 97.73%) 32. (0.00000) RY*( 9) C 1 s( 6.55%)p 0.82( 5.35%)d13.46( 88.11%) 33. (0.00000) RY*(10) C 1 s( 1.47%)p 0.95( 1.40%)d66.23( 97.14%) 34. (0.00421) RY*( 1) C 2 s( 52.44%)p 0.90( 47.37%)d 0.00( 0.20%) 0.0000 0.0067 0.7240 0.0143 0.0061 -0.6664 0.0000 0.0011 -0.0024 0.1719 -0.0005 -0.0240 -0.0011 0.0333 -0.0164 35. (0.00213) RY*( 2) C 2 s( 0.00%)p 1.00( 80.77%)d 0.24( 19.23%) 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0025 -0.0122 -0.8986 -0.0001 -0.0103 0.4254 0.0096 -0.1003 0.0185 0.0287 36. (0.00211) RY*( 3) C 2 s( 0.34%)p99.99( 80.10%)d58.26( 19.56%) 0.0000 0.0002 0.0578 0.0037 -0.0014 -0.1735 0.0001 0.0107 -0.0122 -0.8779 -0.0005 0.4290 0.0359 0.0805 -0.0619 37. (0.00030) RY*( 4) C 2 s( 47.50%)p 1.10( 52.48%)d 0.00( 0.02%) 0.0000 -0.0039 0.6824 0.0967 0.0080 0.7183 0.0000 0.0003 -0.0015 -0.0936 -0.0003 0.0087 0.0004 -0.0117 0.0025 38. (0.00005) RY*( 5) C 2 s( 96.25%)p 0.01( 0.88%)d 0.03( 2.86%) 39. (0.00001) RY*( 6) C 2 s( 0.00%)p 1.00( 19.18%)d 4.21( 80.82%) 40. (0.00001) RY*( 7) C 2 s( 2.92%)p 6.23( 18.17%)d27.05( 78.92%) 41. (0.00001) RY*( 8) C 2 s( 0.52%)p 1.34( 0.69%)d99.99( 98.79%) 42. (0.00000) RY*( 9) C 2 s( 0.01%)p 1.00( 0.10%)d99.99( 99.89%) 43. (0.00001) RY*(10) C 2 s( 0.10%)p 4.12( 0.40%)d99.99( 99.50%) 44. (0.00388) RY*( 1) C 3 s( 64.84%)p 0.49( 31.56%)d 0.06( 3.60%) 0.0000 0.0056 0.8043 0.0387 -0.0228 0.1515 0.0000 -0.0043 -0.0029 -0.5405 -0.0014 -0.1780 0.0002 0.0185 0.0626 45. (0.00348) RY*( 2) C 3 s( 0.00%)p 1.00( 87.58%)d 0.14( 12.42%) 0.0000 -0.0001 0.0027 0.0004 -0.0001 -0.0019 0.0081 0.9358 0.0000 -0.0043 0.3522 -0.0017 0.0103 -0.0001 0.0004 46. (0.00273) RY*( 3) C 3 s( 13.07%)p 5.96( 77.93%)d 0.69( 9.01%) 0.0000 0.0196 0.3592 -0.0351 0.0005 0.6392 0.0000 0.0031 0.0059 0.6088 0.0014 0.2706 -0.0003 0.0315 -0.1258 47. (0.00115) RY*( 4) C 3 s( 22.70%)p 3.19( 72.44%)d 0.21( 4.87%) 0.0000 -0.0180 0.4610 0.1186 -0.0178 -0.7456 0.0000 -0.0004 0.0012 0.4101 -0.0004 0.2082 -0.0003 0.0194 -0.0704 48. (0.00004) RY*( 5) C 3 s( 37.46%)p 0.02( 0.73%)d 1.65( 61.81%) 49. (0.00002) RY*( 6) C 3 s( 0.00%)p 1.00( 12.47%)d 7.02( 87.53%) 50. (0.00001) RY*( 7) C 3 s( 14.72%)p 0.86( 12.59%)d 4.94( 72.70%) 51. (0.00001) RY*( 8) C 3 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 52. (0.00001) RY*( 9) C 3 s( 43.81%)p 0.06( 2.43%)d 1.23( 53.76%) 53. (0.00001) RY*(10) C 3 s( 3.48%)p 0.69( 2.40%)d27.06( 94.12%) 54. (0.00226) RY*( 1) C 4 s( 8.41%)p 8.57( 72.13%)d 2.31( 19.45%) 0.0000 0.0069 0.2883 0.0306 -0.0070 -0.2833 0.0000 0.0005 0.0342 0.7999 0.0002 -0.1186 -0.0001 0.0229 0.4242 55. (0.00201) RY*( 2) C 4 s( 25.85%)p 2.66( 68.75%)d 0.21( 5.40%) 0.0000 0.0057 0.5084 0.0042 -0.0098 0.8208 0.0000 0.0004 0.0095 0.1166 -0.0001 0.0572 -0.0001 0.2247 -0.0146 56. (0.00116) RY*( 3) C 4 s( 0.00%)p 1.00( 92.93%)d 0.08( 7.07%) 0.0000 0.0000 0.0004 -0.0001 0.0000 -0.0004 -0.0032 0.9640 0.0000 -0.0010 -0.1102 -0.0009 -0.2420 -0.0005 -0.0001 57. (0.00069) RY*( 4) C 4 s( 40.16%)p 0.32( 12.84%)d 1.17( 47.00%) 0.0000 -0.0008 0.6333 -0.0221 -0.0131 -0.1820 0.0000 -0.0011 0.0056 -0.3084 0.0004 -0.4699 0.0006 -0.4936 -0.0743 58. (0.00059) RY*( 5) C 4 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 0.0113 -0.0812 0.0000 0.0001 -0.9886 -0.0002 0.1263 -0.0002 0.0003 59. (0.00028) RY*( 6) C 4 s( 10.91%)p 0.28( 3.06%)d 7.88( 86.03%) 0.0000 0.0019 0.3267 -0.0486 -0.0159 -0.1698 0.0000 0.0003 -0.0014 -0.0385 -0.0001 0.8705 -0.0002 -0.3204 0.0009 60. (0.00017) RY*( 7) C 4 s( 14.81%)p 1.72( 25.54%)d 4.03( 59.64%) 0.0000 -0.0039 0.3712 -0.1019 0.0198 -0.3983 -0.0001 0.0013 0.0080 -0.3104 0.0006 0.0471 0.0057 0.7694 0.0459 61. (0.00015) RY*( 8) C 4 s( 0.00%)p 1.00( 6.44%)d14.52( 93.56%) 0.0000 0.0000 0.0023 -0.0004 0.0001 -0.0023 0.0200 -0.2530 0.0001 -0.0021 -0.1018 0.0000 -0.9619 0.0044 0.0009 62. (0.00002) RY*( 9) C 4 s( 98.91%)p 0.01( 0.64%)d 0.00( 0.45%) 63. (0.00002) RY*(10) C 4 s( 0.90%)p19.25( 17.23%)d91.48( 81.88%) 64. (0.00221) RY*( 1) C 5 s( 3.27%)p26.17( 85.59%)d 3.41( 11.14%) 0.0000 -0.0067 0.1807 0.0039 -0.0090 -0.3544 -0.0099 -0.6685 -0.0124 -0.5321 -0.0797 0.0766 -0.1399 0.2145 0.1834 65. (0.00140) RY*( 2) C 5 s( 0.38%)p99.99( 82.76%)d43.90( 16.86%) 0.0000 -0.0034 0.0618 0.0038 0.0140 0.7362 -0.0014 0.0637 -0.0077 -0.5304 0.1999 -0.0203 -0.1663 -0.1941 0.2507 66. (0.00046) RY*( 3) C 5 s( 45.23%)p 1.06( 48.13%)d 0.15( 6.63%) 0.0000 -0.0097 0.6725 0.0009 -0.0031 0.2706 0.0154 -0.4439 -0.0051 0.4591 0.0590 -0.0649 0.0448 -0.2261 -0.0742 67. (0.00014) RY*( 4) C 5 s( 47.07%)p 0.94( 44.32%)d 0.18( 8.61%) 0.0000 0.0121 0.6545 0.2053 0.0008 -0.2221 -0.0045 0.5085 0.0090 -0.3677 -0.0787 -0.0065 0.1423 0.0249 -0.2429 68. (0.00006) RY*( 5) C 5 s( 0.18%)p97.34( 17.78%)d99.99( 82.04%) 69. (0.00001) RY*( 6) C 5 s( 0.22%)p12.02( 2.65%)d99.99( 97.13%) 70. (0.00000) RY*( 7) C 5 s( 0.24%)p 6.07( 1.47%)d99.99( 98.28%) 71. (0.00001) RY*( 8) C 5 s( 2.00%)p 3.25( 6.49%)d45.77( 91.51%) 72. (0.00001) RY*( 9) C 5 s( 4.46%)p 2.01( 8.98%)d19.41( 86.56%) 73. (0.00000) RY*(10) C 5 s( 96.97%)p 0.02( 2.04%)d 0.01( 1.00%) 74. (0.00086) RY*( 1) H 6 s(100.00%) -0.0004 1.0000 75. (0.00104) RY*( 1) H 7 s(100.00%) -0.0010 1.0000 76. (0.00126) RY*( 1) H 8 s(100.00%) -0.0015 1.0000 77. (0.00221) RY*( 1) C 9 s( 3.28%)p26.07( 85.58%)d 3.39( 11.13%) 0.0000 -0.0067 0.1810 0.0039 -0.0090 -0.3535 0.0099 0.6687 -0.0124 -0.5323 0.0794 0.0766 0.1399 0.2143 0.1834 78. (0.00140) RY*( 2) C 9 s( 0.38%)p99.99( 82.76%)d44.10( 16.86%) 0.0000 -0.0034 0.0616 0.0038 0.0140 0.7365 0.0014 -0.0644 -0.0077 -0.5298 -0.1998 -0.0204 0.1663 -0.1944 0.2506 79. (0.00046) RY*( 3) C 9 s( 45.19%)p 1.07( 48.17%)d 0.15( 6.63%) 0.0000 -0.0097 0.6722 0.0008 -0.0031 0.2710 -0.0153 0.4437 -0.0051 0.4595 -0.0588 -0.0653 -0.0448 -0.2261 -0.0740 80. (0.00014) RY*( 4) C 9 s( 47.09%)p 0.94( 44.31%)d 0.18( 8.60%) 0.0000 0.0121 0.6547 0.2051 0.0008 -0.2224 0.0045 -0.5083 0.0090 -0.3676 0.0780 -0.0066 -0.1424 0.0244 -0.2430 81. (0.00006) RY*( 5) C 9 s( 0.19%)p92.94( 17.73%)d99.99( 82.08%) 82. (0.00001) RY*( 6) C 9 s( 0.22%)p12.06( 2.64%)d99.99( 97.14%) 83. (0.00000) RY*( 7) C 9 s( 0.25%)p 6.04( 1.48%)d99.99( 98.27%) 84. (0.00001) RY*( 8) C 9 s( 2.00%)p 3.25( 6.49%)d45.75( 91.51%) 85. (0.00001) RY*( 9) C 9 s( 4.46%)p 2.02( 9.01%)d19.39( 86.53%) 86. (0.00000) RY*(10) C 9 s( 96.96%)p 0.02( 2.03%)d 0.01( 1.00%) 87. (0.00086) RY*( 1) H 10 s(100.00%) -0.0004 1.0000 88. (0.00126) RY*( 1) H 11 s(100.00%) -0.0015 1.0000 89. (0.00104) RY*( 1) H 12 s(100.00%) -0.0010 1.0000 90. (0.00213) RY*( 1) H 13 s(100.00%) -0.0046 1.0000 91. (0.00104) RY*( 1) H 14 s(100.00%) -0.0020 1.0000 92. (0.00104) RY*( 1) H 15 s(100.00%) -0.0020 1.0000 93. (0.00106) RY*( 1) H 16 s(100.00%) -0.0020 1.0000 94. (0.01086) BD*( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 27.68%)p 2.61( 72.26%)d 0.00( 0.06%) -0.0001 -0.5257 0.0211 0.0007 -0.8426 -0.0155 -0.0003 0.0000 0.1115 0.0020 0.0000 0.0055 0.0000 -0.0206 0.0114 ( 50.09%) -0.7077* C 2 s( 47.59%)p 1.10( 52.38%)d 0.00( 0.03%) 0.0006 -0.6898 -0.0060 0.0062 0.7174 -0.0073 0.0002 0.0000 -0.0954 0.0011 0.0000 0.0039 0.0000 -0.0152 0.0085 95. (0.01134) BD*( 1) C 1 - H 14 ( 37.30%) 0.6107* C 1 s( 24.12%)p 3.14( 75.82%)d 0.00( 0.06%) 0.0001 -0.4911 -0.0050 -0.0002 0.2276 0.0064 0.5984 -0.0050 -0.5901 0.0038 -0.0060 0.0059 0.0198 0.0090 -0.0046 ( 62.70%) -0.7918* H 14 s(100.00%) -1.0000 -0.0020 96. (0.01134) BD*( 1) C 1 - H 15 ( 37.30%) 0.6107* C 1 s( 24.12%)p 3.14( 75.83%)d 0.00( 0.06%) 0.0001 -0.4911 -0.0050 -0.0002 0.2694 0.0061 -0.7798 0.0065 -0.2785 0.0012 0.0097 0.0034 -0.0120 0.0156 0.0085 ( 62.70%) -0.7918* H 15 s(100.00%) -1.0000 -0.0020 97. (0.01136) BD*( 1) C 1 - H 16 ( 37.30%) 0.6107* C 1 s( 24.13%)p 3.14( 75.81%)d 0.00( 0.06%) 0.0001 -0.4912 -0.0051 -0.0002 0.4051 0.0050 0.1816 -0.0015 0.7490 -0.0073 -0.0036 -0.0151 -0.0078 -0.0029 -0.0159 ( 62.70%) -0.7919* H 16 s(100.00%) -1.0000 -0.0020 98. (0.02385) BD*( 1) C 2 - C 3 ( 50.09%) 0.7077* C 2 s( 52.35%)p 0.91( 47.60%)d 0.00( 0.04%) -0.0002 0.7235 -0.0095 0.0060 0.6839 0.0046 -0.0002 0.0000 -0.0913 -0.0012 0.0000 -0.0047 0.0000 0.0173 -0.0096 ( 49.91%) -0.7065* C 3 s( 52.11%)p 0.92( 47.85%)d 0.00( 0.04%) -0.0002 0.7215 -0.0214 0.0038 -0.6850 -0.0125 0.0003 0.0000 0.0952 0.0018 0.0000 -0.0050 0.0000 0.0176 -0.0098 99. (0.05198) BD*( 2) C 2 - C 3 ( 50.08%) 0.7077* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0003 0.0016 0.0012 0.1321 -0.0015 -0.0081 0.0000 0.9909 -0.0009 -0.0001 0.0245 0.0005 0.0037 -0.0053 ( 49.92%) -0.7066* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0001 -0.0044 0.0049 0.0008 0.1330 -0.0037 -0.0081 0.0000 0.9907 0.0042 0.0002 -0.0247 0.0000 -0.0026 0.0069 100. (0.04966) BD*( 3) C 2 - C 3 ( 50.07%) 0.7076* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 0.0011 0.0000 0.9996 -0.0012 0.0080 0.0000 0.0251 0.0003 -0.0041 0.0003 0.0004 ( 49.93%) -0.7066* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0002 0.0000 0.0000 0.0013 0.0000 0.9996 0.0010 0.0080 0.0000 -0.0255 -0.0002 0.0029 0.0000 0.0001 101. (0.02492) BD*( 1) C 3 - C 4 ( 50.19%) 0.7084* C 3 s( 47.81%)p 1.09( 52.15%)d 0.00( 0.03%) -0.0004 0.6913 0.0166 -0.0042 0.7156 -0.0268 0.0000 0.0000 -0.0931 -0.0050 0.0000 -0.0033 0.0000 0.0155 -0.0086 ( 49.81%) -0.7058* C 4 s( 25.58%)p 2.91( 74.35%)d 0.00( 0.06%) 0.0000 0.5056 -0.0145 -0.0003 -0.8551 -0.0104 0.0001 0.0000 0.1102 -0.0103 0.0000 -0.0056 0.0000 0.0218 -0.0117 102. (0.01837) BD*( 1) C 4 - C 5 ( 48.45%) 0.6961* C 4 s( 26.18%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0000 -0.5116 0.0045 -0.0004 -0.3466 -0.0032 0.7069 0.0064 -0.3433 0.0100 0.0091 -0.0040 0.0121 0.0100 0.0046 ( 51.55%) -0.7180* C 5 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) -0.0005 -0.5274 0.0071 -0.0027 0.3509 -0.0011 -0.6992 -0.0005 0.3306 0.0097 0.0122 -0.0056 0.0110 0.0088 0.0057 103. (0.01838) BD*( 1) C 4 - C 9 ( 48.45%) 0.6961* C 4 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0000 -0.5116 0.0045 -0.0004 -0.3468 -0.0032 -0.7069 -0.0064 -0.3432 0.0100 -0.0091 -0.0040 -0.0121 0.0100 0.0046 ( 51.55%) -0.7180* C 9 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) -0.0005 -0.5273 0.0071 -0.0027 0.3511 -0.0011 0.6991 0.0005 0.3306 0.0097 -0.0122 -0.0056 -0.0110 0.0087 0.0057 104. (0.02315) BD*( 1) C 4 - H 13 ( 36.88%) 0.6073* C 4 s( 22.11%)p 3.52( 77.82%)d 0.00( 0.07%) -0.0002 0.4699 0.0170 -0.0003 0.1655 -0.0031 0.0000 0.0000 -0.8664 0.0129 0.0000 -0.0054 0.0000 0.0013 0.0253 ( 63.12%) -0.7945* H 13 s(100.00%) 1.0000 0.0046 105. (0.00502) BD*( 1) C 5 - H 6 ( 38.11%) 0.6173* C 5 s( 24.34%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0000 0.4933 0.0001 -0.0006 -0.3424 0.0094 -0.7136 -0.0045 -0.3596 0.0092 0.0144 0.0068 0.0150 -0.0110 -0.0060 ( 61.89%) -0.7867* H 6 s(100.00%) 1.0000 0.0004 106. (0.00660) BD*( 1) C 5 - H 7 ( 38.56%) 0.6210* C 5 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.06%) 0.0001 -0.4883 -0.0016 0.0009 -0.8604 0.0008 0.0036 0.0149 0.1426 -0.0059 -0.0002 0.0071 -0.0003 -0.0215 0.0114 ( 61.44%) -0.7838* H 7 s(100.00%) -1.0000 -0.0010 107. (0.00777) BD*( 1) C 5 - H 8 ( 38.34%) 0.6192* C 5 s( 23.97%)p 3.17( 75.96%)d 0.00( 0.06%) 0.0000 -0.4896 -0.0029 0.0007 0.1354 -0.0064 0.0302 0.0153 -0.8603 -0.0004 -0.0006 0.0068 0.0013 -0.0006 -0.0243 ( 61.66%) -0.7853* H 8 s(100.00%) -1.0000 -0.0015 108. (0.00502) BD*( 1) C 9 - H 10 ( 38.11%) 0.6173* C 9 s( 24.34%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0000 -0.4933 -0.0001 0.0006 0.3420 -0.0094 -0.7137 -0.0045 0.3599 -0.0092 0.0144 -0.0068 0.0150 0.0110 0.0060 ( 61.89%) -0.7867* H 10 s(100.00%) -1.0000 -0.0004 109. (0.00777) BD*( 1) C 9 - H 11 ( 38.33%) 0.6191* C 9 s( 23.98%)p 3.17( 75.96%)d 0.00( 0.06%) 0.0000 -0.4897 -0.0029 0.0007 0.1357 -0.0064 -0.0304 -0.0153 -0.8602 -0.0004 0.0007 0.0068 -0.0013 -0.0006 -0.0243 ( 61.67%) -0.7853* H 11 s(100.00%) -1.0000 -0.0015 110. (0.00659) BD*( 1) C 9 - H 12 ( 38.56%) 0.6210* C 9 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.06%) 0.0001 -0.4883 -0.0016 0.0009 -0.8605 0.0007 -0.0032 -0.0148 0.1424 -0.0059 0.0002 0.0071 0.0003 -0.0215 0.0114 ( 61.44%) -0.7838* H 12 s(100.00%) -1.0000 -0.0010 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. BD ( 2) C 2 - C 3 97.8 0.0 7.5 356.5 90.3 7.4 356.4 89.6 7. BD ( 3) C 2 - C 3 97.8 0.0 89.5 89.9 90.0 90.5 269.9 90.0 8. BD ( 1) C 3 - C 4 96.9 0.0 98.1 0.0 1.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 44. RY*( 1) C 3 2.20 2.03 0.060 1. BD ( 1) C 1 - C 2 / 46. RY*( 3) C 3 1.74 2.02 0.053 1. BD ( 1) C 1 - C 2 / 95. BD*( 1) C 1 - H 14 0.61 1.11 0.023 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 1 - H 15 0.61 1.11 0.023 1. BD ( 1) C 1 - C 2 / 97. BD*( 1) C 1 - H 16 0.61 1.11 0.023 1. BD ( 1) C 1 - C 2 / 98. BD*( 1) C 2 - C 3 10.96 1.69 0.122 1. BD ( 1) C 1 - C 2 /101. BD*( 1) C 3 - C 4 4.74 1.15 0.066 2. BD ( 1) C 1 - H 14 / 35. RY*( 2) C 2 0.77 1.47 0.030 2. BD ( 1) C 1 - H 14 / 36. RY*( 3) C 2 0.72 1.49 0.029 2. BD ( 1) C 1 - H 14 / 94. BD*( 1) C 1 - C 2 0.75 0.98 0.024 2. BD ( 1) C 1 - H 14 / 98. BD*( 1) C 2 - C 3 2.95 1.53 0.060 2. BD ( 1) C 1 - H 14 / 99. BD*( 2) C 2 - C 3 2.65 0.66 0.038 2. BD ( 1) C 1 - H 14 /100. BD*( 3) C 2 - C 3 2.99 0.66 0.040 3. BD ( 1) C 1 - H 15 / 35. RY*( 2) C 2 1.35 1.47 0.040 3. BD ( 1) C 1 - H 15 / 94. BD*( 1) C 1 - C 2 0.75 0.98 0.024 3. BD ( 1) C 1 - H 15 / 98. BD*( 1) C 2 - C 3 2.96 1.53 0.060 3. BD ( 1) C 1 - H 15 /100. BD*( 3) C 2 - C 3 5.17 0.66 0.052 4. BD ( 1) C 1 - H 16 / 36. RY*( 3) C 2 1.31 1.49 0.040 4. BD ( 1) C 1 - H 16 / 94. BD*( 1) C 1 - C 2 0.75 0.98 0.024 4. BD ( 1) C 1 - H 16 / 98. BD*( 1) C 2 - C 3 2.94 1.53 0.060 4. BD ( 1) C 1 - H 16 / 99. BD*( 2) C 2 - C 3 5.33 0.66 0.053 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 1.04 1.80 0.039 5. BD ( 1) C 2 - C 3 / 55. RY*( 2) C 4 1.51 1.78 0.046 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 1 - C 2 6.85 1.30 0.085 5. BD ( 1) C 2 - C 3 /101. BD*( 1) C 3 - C 4 8.07 1.31 0.092 6. BD ( 2) C 2 - C 3 / 26. RY*( 3) C 1 0.61 1.79 0.030 6. BD ( 2) C 2 - C 3 / 95. BD*( 1) C 1 - H 14 1.55 0.70 0.030 6. BD ( 2) C 2 - C 3 / 97. BD*( 1) C 1 - H 16 3.11 0.70 0.042 6. BD ( 2) C 2 - C 3 /102. BD*( 1) C 4 - C 5 0.87 0.63 0.021 6. BD ( 2) C 2 - C 3 /103. BD*( 1) C 4 - C 9 0.82 0.63 0.020 6. BD ( 2) C 2 - C 3 /104. BD*( 1) C 4 - H 13 3.02 0.71 0.041 7. BD ( 3) C 2 - C 3 / 25. RY*( 2) C 1 0.61 1.79 0.030 7. BD ( 3) C 2 - C 3 / 95. BD*( 1) C 1 - H 14 1.75 0.70 0.031 7. BD ( 3) C 2 - C 3 / 96. BD*( 1) C 1 - H 15 3.03 0.70 0.041 7. BD ( 3) C 2 - C 3 /102. BD*( 1) C 4 - C 5 2.57 0.63 0.036 7. BD ( 3) C 2 - C 3 /103. BD*( 1) C 4 - C 9 2.62 0.63 0.036 8. BD ( 1) C 3 - C 4 / 34. RY*( 1) C 2 4.61 2.58 0.098 8. BD ( 1) C 3 - C 4 / 65. RY*( 2) C 5 0.75 1.60 0.031 8. BD ( 1) C 3 - C 4 / 78. RY*( 2) C 9 0.75 1.60 0.031 8. BD ( 1) C 3 - C 4 / 94. BD*( 1) C 1 - C 2 4.54 1.13 0.064 8. BD ( 1) C 3 - C 4 / 98. BD*( 1) C 2 - C 3 11.39 1.68 0.123 8. BD ( 1) C 3 - C 4 /102. BD*( 1) C 4 - C 5 0.77 1.03 0.025 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 4 - C 9 0.77 1.03 0.025 8. BD ( 1) C 3 - C 4 /104. BD*( 1) C 4 - H 13 0.69 1.10 0.025 8. BD ( 1) C 3 - C 4 /106. BD*( 1) C 5 - H 7 1.57 1.10 0.037 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 9 - H 12 1.56 1.10 0.037 9. BD ( 1) C 4 - C 5 / 45. RY*( 2) C 3 1.27 1.51 0.039 9. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 9 1.00 1.49 0.035 9. BD ( 1) C 4 - C 5 / 98. BD*( 1) C 2 - C 3 2.95 1.61 0.062 9. BD ( 1) C 4 - C 5 / 99. BD*( 2) C 2 - C 3 0.93 0.74 0.023 9. BD ( 1) C 4 - C 5 /100. BD*( 3) C 2 - C 3 2.60 0.74 0.039 9. BD ( 1) C 4 - C 5 /101. BD*( 1) C 3 - C 4 1.30 1.06 0.033 9. BD ( 1) C 4 - C 5 /103. BD*( 1) C 4 - C 9 0.67 0.96 0.023 9. BD ( 1) C 4 - C 5 /104. BD*( 1) C 4 - H 13 0.63 1.03 0.023 9. BD ( 1) C 4 - C 5 /108. BD*( 1) C 9 - H 10 1.60 1.04 0.037 10. BD ( 1) C 4 - C 9 / 45. RY*( 2) C 3 1.25 1.51 0.039 10. BD ( 1) C 4 - C 9 / 64. RY*( 1) C 5 1.00 1.49 0.035 10. BD ( 1) C 4 - C 9 / 98. BD*( 1) C 2 - C 3 2.95 1.61 0.061 10. BD ( 1) C 4 - C 9 / 99. BD*( 2) C 2 - C 3 0.88 0.74 0.023 10. BD ( 1) C 4 - C 9 /100. BD*( 3) C 2 - C 3 2.66 0.74 0.040 10. BD ( 1) C 4 - C 9 /101. BD*( 1) C 3 - C 4 1.30 1.06 0.033 10. BD ( 1) C 4 - C 9 /102. BD*( 1) C 4 - C 5 0.67 0.96 0.023 10. BD ( 1) C 4 - C 9 /104. BD*( 1) C 4 - H 13 0.63 1.03 0.023 10. BD ( 1) C 4 - C 9 /105. BD*( 1) C 5 - H 6 1.61 1.04 0.037 11. BD ( 1) C 4 - H 13 / 46. RY*( 3) C 3 0.84 1.84 0.035 11. BD ( 1) C 4 - H 13 / 98. BD*( 1) C 2 - C 3 3.00 1.51 0.060 11. BD ( 1) C 4 - H 13 / 99. BD*( 2) C 2 - C 3 5.62 0.64 0.054 11. BD ( 1) C 4 - H 13 /101. BD*( 1) C 3 - C 4 0.71 0.96 0.023 11. BD ( 1) C 4 - H 13 /107. BD*( 1) C 5 - H 8 2.76 0.94 0.046 11. BD ( 1) C 4 - H 13 /109. BD*( 1) C 9 - H 11 2.76 0.94 0.046 12. BD ( 1) C 5 - H 6 /103. BD*( 1) C 4 - C 9 2.93 0.87 0.045 13. BD ( 1) C 5 - H 7 /101. BD*( 1) C 3 - C 4 2.95 0.97 0.048 14. BD ( 1) C 5 - H 8 / 56. RY*( 3) C 4 0.57 1.36 0.025 14. BD ( 1) C 5 - H 8 /104. BD*( 1) C 4 - H 13 2.40 0.94 0.043 15. BD ( 1) C 9 - H 10 /102. BD*( 1) C 4 - C 5 2.93 0.87 0.045 16. BD ( 1) C 9 - H 11 / 56. RY*( 3) C 4 0.57 1.36 0.025 16. BD ( 1) C 9 - H 11 /104. BD*( 1) C 4 - H 13 2.39 0.94 0.043 17. BD ( 1) C 9 - H 12 /101. BD*( 1) C 3 - C 4 2.95 0.97 0.048 18. CR ( 1) C 1 / 37. RY*( 4) C 2 1.31 11.15 0.108 18. CR ( 1) C 1 / 98. BD*( 1) C 2 - C 3 3.48 11.10 0.176 19. CR ( 1) C 2 / 24. RY*( 1) C 1 1.32 10.99 0.107 19. CR ( 1) C 2 / 44. RY*( 1) C 3 1.59 11.39 0.120 19. CR ( 1) C 2 / 46. RY*( 3) C 3 1.80 11.38 0.128 19. CR ( 1) C 2 / 47. RY*( 4) C 3 0.84 11.29 0.087 19. CR ( 1) C 2 / 98. BD*( 1) C 2 - C 3 2.50 11.05 0.149 19. CR ( 1) C 2 /101. BD*( 1) C 3 - C 4 6.48 10.50 0.234 20. CR ( 1) C 3 / 34. RY*( 1) C 2 3.39 11.94 0.180 20. CR ( 1) C 3 / 55. RY*( 2) C 4 1.75 10.96 0.124 20. CR ( 1) C 3 / 94. BD*( 1) C 1 - C 2 6.25 10.49 0.229 20. CR ( 1) C 3 / 98. BD*( 1) C 2 - C 3 2.22 11.04 0.141 21. CR ( 1) C 4 / 47. RY*( 4) C 3 0.99 11.34 0.095 21. CR ( 1) C 4 / 66. RY*( 3) C 5 0.83 11.06 0.085 21. CR ( 1) C 4 / 79. RY*( 3) C 9 0.83 11.06 0.085 21. CR ( 1) C 4 / 98. BD*( 1) C 2 - C 3 3.34 11.10 0.173 22. CR ( 1) C 5 / 56. RY*( 3) C 4 0.88 10.92 0.087 23. CR ( 1) C 9 / 56. RY*( 3) C 4 0.88 10.92 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98775 -0.66304 98(g),101(v),44(v),46(v) 95(g),96(g),97(g) 2. BD ( 1) C 1 - H 14 1.97705 -0.50060 100(v),98(v),99(v),35(v) 94(g),36(v) 3. BD ( 1) C 1 - H 15 1.97706 -0.50058 100(v),98(v),35(v),94(g) 4. BD ( 1) C 1 - H 16 1.97705 -0.50059 99(v),98(v),36(v),94(g) 5. BD ( 1) C 2 - C 3 1.98159 -0.82380 101(g),94(g),55(v),24(v) 6. BD ( 2) C 2 - C 3 1.96599 -0.25458 97(v),104(v),95(v),102(v) 103(v),26(v) 7. BD ( 3) C 2 - C 3 1.96569 -0.25419 96(v),103(v),102(v),95(v) 25(v) 8. BD ( 1) C 3 - C 4 1.97626 -0.64730 98(g),34(v),94(v),106(v) 110(v),102(g),103(g),65(v) 78(v),104(g) 9. BD ( 1) C 4 - C 5 1.97488 -0.57905 98(v),100(v),108(v),101(g) 45(v),77(v),99(v),103(g) 104(g) 10. BD ( 1) C 4 - C 9 1.97486 -0.57894 98(v),100(v),105(v),101(g) 45(v),64(v),99(v),102(g) 104(g) 11. BD ( 1) C 4 - H 13 1.96116 -0.48022 99(v),98(v),107(v),109(v) 46(v),101(g) 12. BD ( 1) C 5 - H 6 1.99054 -0.48847 103(v) 13. BD ( 1) C 5 - H 7 1.98891 -0.48871 101(v) 14. BD ( 1) C 5 - H 8 1.99144 -0.48770 104(v),56(v) 15. BD ( 1) C 9 - H 10 1.99055 -0.48848 102(v) 16. BD ( 1) C 9 - H 11 1.99145 -0.48771 104(v),56(v) 17. BD ( 1) C 9 - H 12 1.98891 -0.48872 101(v) 18. CR ( 1) C 1 1.99934 -10.06772 98(v),37(v) 19. CR ( 1) C 2 1.99851 -10.01627 101(v),98(g),46(v),44(v) 24(v),47(v) 20. CR ( 1) C 3 1.99857 -10.00730 94(v),34(v),98(g),55(v) 21. CR ( 1) C 4 1.99915 -10.06688 98(v),47(v),66(v),79(v) 22. CR ( 1) C 5 1.99943 -10.04572 56(v) 23. CR ( 1) C 9 1.99943 -10.04575 56(v) 24. RY*( 1) C 1 0.00119 0.97383 25. RY*( 2) C 1 0.00071 1.53545 26. RY*( 3) C 1 0.00071 1.53880 27. RY*( 4) C 1 0.00008 1.18639 28. RY*( 5) C 1 0.00001 1.15364 29. RY*( 6) C 1 0.00000 4.07383 30. RY*( 7) C 1 0.00001 1.16026 31. RY*( 8) C 1 0.00000 1.93547 32. RY*( 9) C 1 0.00000 2.07104 33. RY*( 10) C 1 0.00000 1.98021 34. RY*( 1) C 2 0.00421 1.93168 35. RY*( 2) C 2 0.00213 0.97432 36. RY*( 3) C 2 0.00211 0.98532 37. RY*( 4) C 2 0.00030 1.08117 38. RY*( 5) C 2 0.00005 3.25012 39. RY*( 6) C 2 0.00001 1.87667 40. RY*( 7) C 2 0.00001 1.92721 41. RY*( 8) C 2 0.00001 2.74181 42. RY*( 9) C 2 0.00000 1.77339 43. RY*( 10) C 2 0.00001 2.08418 44. RY*( 1) C 3 0.00388 1.36979 45. RY*( 2) C 3 0.00348 0.93071 46. RY*( 3) C 3 0.00273 1.36024 47. RY*( 4) C 3 0.00115 1.26881 48. RY*( 5) C 3 0.00004 3.70028 49. RY*( 6) C 3 0.00002 2.01139 50. RY*( 7) C 3 0.00001 2.14284 51. RY*( 8) C 3 0.00001 1.81135 52. RY*( 9) C 3 0.00001 2.58820 53. RY*( 10) C 3 0.00001 1.90421 54. RY*( 1) C 4 0.00226 1.26982 55. RY*( 2) C 4 0.00201 0.95142 56. RY*( 3) C 4 0.00116 0.87139 57. RY*( 4) C 4 0.00069 1.63070 58. RY*( 5) C 4 0.00059 2.06633 59. RY*( 6) C 4 0.00028 2.01186 60. RY*( 7) C 4 0.00017 1.81551 61. RY*( 8) C 4 0.00015 1.99125 62. RY*( 9) C 4 0.00002 4.36937 63. RY*( 10) C 4 0.00002 1.93599 64. RY*( 1) C 5 0.00221 0.90811 65. RY*( 2) C 5 0.00140 0.95731 66. RY*( 3) C 5 0.00046 0.99369 67. RY*( 4) C 5 0.00014 1.20061 68. RY*( 5) C 5 0.00006 1.85893 69. RY*( 6) C 5 0.00001 2.02636 70. RY*( 7) C 5 0.00000 1.90388 71. RY*( 8) C 5 0.00001 1.95640 72. RY*( 9) C 5 0.00001 1.99850 73. RY*( 10) C 5 0.00000 3.96256 74. RY*( 1) H 6 0.00086 0.65233 75. RY*( 1) H 7 0.00104 0.65727 76. RY*( 1) H 8 0.00126 0.66176 77. RY*( 1) C 9 0.00221 0.90798 78. RY*( 2) C 9 0.00140 0.95731 79. RY*( 3) C 9 0.00046 0.99340 80. RY*( 4) C 9 0.00014 1.20050 81. RY*( 5) C 9 0.00006 1.85973 82. RY*( 6) C 9 0.00001 2.02642 83. RY*( 7) C 9 0.00000 1.90369 84. RY*( 8) C 9 0.00001 1.95636 85. RY*( 9) C 9 0.00001 1.99824 86. RY*( 10) C 9 0.00000 3.96234 87. RY*( 1) H 10 0.00086 0.65229 88. RY*( 1) H 11 0.00126 0.66175 89. RY*( 1) H 12 0.00104 0.65727 90. RY*( 1) H 13 0.00213 0.65073 91. RY*( 1) H 14 0.00104 0.63794 92. RY*( 1) H 15 0.00104 0.63796 93. RY*( 1) H 16 0.00106 0.63790 94. BD*( 1) C 1 - C 2 0.01086 0.48099 95. BD*( 1) C 1 - H 14 0.01134 0.44628 96. BD*( 1) C 1 - H 15 0.01134 0.44628 97. BD*( 1) C 1 - H 16 0.01136 0.44633 98. BD*( 1) C 2 - C 3 0.02385 1.02994 99. BD*( 2) C 2 - C 3 0.05198 0.15764 100. BD*( 3) C 2 - C 3 0.04966 0.15958 101. BD*( 1) C 3 - C 4 0.02492 0.48318 102. BD*( 1) C 4 - C 5 0.01837 0.37849 103. BD*( 1) C 4 - C 9 0.01838 0.37833 104. BD*( 1) C 4 - H 13 0.02315 0.45373 105. BD*( 1) C 5 - H 6 0.00502 0.46557 106. BD*( 1) C 5 - H 7 0.00660 0.45702 107. BD*( 1) C 5 - H 8 0.00777 0.45810 108. BD*( 1) C 9 - H 10 0.00502 0.46554 109. BD*( 1) C 9 - H 11 0.00777 0.45815 110. BD*( 1) C 9 - H 12 0.00659 0.45703 ------------------------------- Total Lewis 45.65558 ( 99.2513%) Valence non-Lewis 0.29400 ( 0.6391%) Rydberg non-Lewis 0.05043 ( 0.1096%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H10\SBLOCK\23-Jan-2018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\4-met hyl-2-pentyne\\0,1\C,0,0.,0.,0.\C,0,1.448863,0.000566,-0.191961\C,0,2. 647939,0.00012,-0.355716\C,0,4.107235,0.000009,-0.532074\C,0,4.739473, -1.273192,0.066707\H,0,4.309061,-2.174885,-0.380325\H,0,5.821297,-1.28 0979,-0.110706\H,0,4.568386,-1.316396,1.148136\C,0,4.739885,1.273182,0 .066769\H,0,4.310016,2.174933,-0.380669\H,0,4.5685,1.316654,1.148127\H ,0,5.821728,1.280474,-0.110468\H,0,4.318127,-0.000047,-1.612294\H,0,-0 .305072,-0.749058,0.741294\H,0,-0.357188,0.976081,0.351204\H,0,-0.5272 84,-0.227345,-0.934863\\Version=EM64L-G09RevD.01\State=1-A\HF=-234.606 7518\RMSD=6.089e-09\Dipole=-0.041651,-0.0001874,0.0107798\Quadrupole=2 .8327306,-1.5236418,-1.3090888,0.0004808,-0.6632294,0.0004066\PG=C01 [ X(C6H10)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:32:58 2018.