Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610673/Gau-1314.inp" -scrdir="/scratch/webmo-5066/610673/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1315. Copyright (c) 1988-2017, 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). 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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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; -------- C5H9(+1) -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 1 D3 0 H 5 B6 2 A5 1 D4 0 H 5 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.67514 B2 1.56692 B3 1.09075 B4 1.519 B5 1.11355 B6 1.11351 B7 1.11352 B8 1.11512 B9 1.519 B10 1.11352 B11 1.11351 B12 1.11355 B13 1.11512 A1 57.68766 A2 122.59579 A3 117.15194 A4 109.97866 A5 110.02151 A6 112.6599 A7 112.84644 A8 117.15194 A9 112.6599 A10 110.02151 A11 109.97866 A12 112.84644 D1 -113.85474 D2 -106.13932 D3 174.19683 D4 -66.97645 D5 54.52273 D6 106.52821 D7 106.13932 D8 -54.52273 D9 66.97645 D10 -174.19683 D11 -106.52821 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.675144 3 6 0 1.324276 0.000000 0.837572 4 1 0 2.019537 0.840447 0.837572 5 6 0 -0.375710 -1.298334 2.368341 6 1 0 -0.236092 -1.196530 3.468405 7 1 0 -1.446837 -1.535905 2.178227 8 1 0 0.246344 -2.159050 2.033456 9 1 0 -0.292350 0.985174 2.108103 10 6 0 -0.375710 -1.298334 -0.693197 11 1 0 0.246344 -2.159050 -0.358312 12 1 0 -1.446837 -1.535905 -0.503083 13 1 0 -0.236092 -1.196530 -1.793261 14 1 0 -0.292350 0.985174 -0.432959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.675144 0.000000 3 C 1.566919 1.566919 0.000000 4 H 2.342309 2.342309 1.090752 0.000000 5 C 2.726879 1.518997 2.630376 3.557366 0.000000 6 H 3.676582 2.168688 3.284466 4.019754 1.113552 7 H 3.032658 2.169201 3.440266 4.411367 1.113506 8 H 2.976092 2.202401 2.693246 3.683929 1.113522 9 H 2.345237 1.115119 2.279977 2.641972 2.299801 10 C 1.518997 2.726879 2.630376 3.557366 3.061538 11 H 2.202401 2.976092 2.693246 3.683929 2.926161 12 H 2.169201 3.032658 3.440266 4.411367 3.073895 13 H 2.168688 3.676582 3.284466 4.019754 4.165188 14 H 1.115119 2.345237 2.279977 2.641972 3.615058 6 7 8 9 10 6 H 0.000000 7 H 1.801565 0.000000 8 H 1.793953 1.810008 0.000000 9 H 2.571657 2.773734 3.190910 0.000000 10 C 4.165188 3.073895 2.926161 3.615058 0.000000 11 H 3.975293 3.112748 2.391768 4.032312 1.113522 12 H 4.165789 2.681310 3.112748 3.808802 1.113506 13 H 5.261666 4.165789 3.975293 4.470307 1.113552 14 H 4.470307 3.808802 4.032312 2.541062 2.299801 11 12 13 14 11 H 0.000000 12 H 1.810008 0.000000 13 H 1.793953 1.801565 0.000000 14 H 3.190910 2.773734 2.571657 0.000000 Stoichiometry C5H9(1+) Framework group CS[SG(CH),X(C4H8)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209973 0.541224 0.837572 2 6 0 0.209973 0.541224 -0.837572 3 6 0 -1.062112 0.909339 -0.000000 4 1 0 -1.496349 1.909927 -0.000000 5 6 0 0.209973 -0.810378 -1.530769 6 1 0 0.104156 -0.673776 -2.630833 7 1 0 1.172846 -1.336331 -1.340655 8 1 0 -0.626822 -1.464257 -1.195884 9 1 0 0.764653 1.406306 -1.270531 10 6 0 0.209973 -0.810378 1.530769 11 1 0 -0.626822 -1.464257 1.195884 12 1 0 1.172846 -1.336331 1.340655 13 1 0 0.104156 -0.673776 2.630833 14 1 0 0.764653 1.406306 1.270531 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0395034 4.4875249 3.3086897 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 **** 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 **** There are 51 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 51 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 168.7048885972 Hartrees. NAtoms= 14 NActive= 14 NUniq= 8 SFac= 3.06D+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= 93 RedAO= T EigKep= 4.15D-03 NBF= 51 42 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 51 42 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=14346128. 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) = -195.515010335 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0127 ********************************************************************** 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') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.51662 -10.46861 -10.46853 -10.38543 -10.38542 Alpha occ. eigenvalues -- -1.08055 -0.93161 -0.90323 -0.79403 -0.76801 Alpha occ. eigenvalues -- -0.72411 -0.62953 -0.62258 -0.61592 -0.58530 Alpha occ. eigenvalues -- -0.57961 -0.56615 -0.52129 -0.49691 Alpha virt. eigenvalues -- -0.38955 -0.12708 -0.10637 -0.07422 -0.06822 Alpha virt. eigenvalues -- -0.06302 -0.04220 -0.02861 -0.01784 -0.00473 Alpha virt. eigenvalues -- 0.00870 0.03155 0.05465 0.06469 0.09255 Alpha virt. eigenvalues -- 0.28370 0.30080 0.31232 0.32991 0.34246 Alpha virt. eigenvalues -- 0.34715 0.37927 0.38237 0.43100 0.47177 Alpha virt. eigenvalues -- 0.49333 0.49391 0.55779 0.59972 0.62989 Alpha virt. eigenvalues -- 0.66471 0.67826 0.68251 0.69016 0.70546 Alpha virt. eigenvalues -- 0.72107 0.73691 0.77723 0.78389 0.82375 Alpha virt. eigenvalues -- 0.92724 1.01690 1.03056 1.27895 1.31305 Alpha virt. eigenvalues -- 1.32824 1.36634 1.46692 1.46897 1.53340 Alpha virt. eigenvalues -- 1.59766 1.67477 1.71929 1.75663 1.76826 Alpha virt. eigenvalues -- 1.79787 1.84949 1.94279 2.03417 2.05055 Alpha virt. eigenvalues -- 2.06640 2.12562 2.14533 2.16827 2.32102 Alpha virt. eigenvalues -- 2.34590 2.36996 2.43160 2.46276 3.77679 Alpha virt. eigenvalues -- 3.98918 4.04554 4.15473 4.27664 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.51662 -10.46861 -10.46853 -10.38543 -10.38542 1 1 C 1S 0.00183 0.70216 0.70234 0.00106 -0.00105 2 2S 0.00007 0.03475 0.03514 0.00018 -0.00019 3 2PX 0.00012 -0.00036 -0.00036 -0.00001 0.00005 4 2PY -0.00008 0.00002 -0.00002 -0.00011 0.00018 5 2PZ 0.00003 -0.00057 -0.00044 0.00015 0.00001 6 3S 0.00262 -0.00996 -0.01665 -0.00378 0.00265 7 3PX -0.00145 0.00181 0.00131 -0.00004 0.00002 8 3PY 0.00133 0.00055 0.00187 0.00205 -0.00121 9 3PZ -0.00072 0.00055 0.00320 -0.00080 0.00064 10 4XX -0.00029 -0.00640 -0.00602 0.00007 -0.00014 11 4YY -0.00009 -0.00620 -0.00607 0.00027 -0.00037 12 4ZZ -0.00027 -0.00654 -0.00604 0.00013 -0.00018 13 4XY 0.00003 0.00005 0.00003 -0.00001 0.00000 14 4XZ -0.00014 0.00002 0.00006 -0.00001 0.00001 15 4YZ 0.00008 0.00005 -0.00005 -0.00017 0.00014 16 2 C 1S 0.00183 0.70216 -0.70234 -0.00106 -0.00105 17 2S 0.00007 0.03475 -0.03514 -0.00018 -0.00019 18 2PX 0.00012 -0.00036 0.00036 0.00001 0.00005 19 2PY -0.00008 0.00002 0.00002 0.00011 0.00018 20 2PZ -0.00003 0.00057 -0.00044 0.00015 -0.00001 21 3S 0.00262 -0.00996 0.01665 0.00378 0.00265 22 3PX -0.00145 0.00181 -0.00131 0.00004 0.00002 23 3PY 0.00133 0.00055 -0.00187 -0.00205 -0.00121 24 3PZ 0.00072 -0.00055 0.00320 -0.00080 -0.00064 25 4XX -0.00029 -0.00640 0.00602 -0.00007 -0.00014 26 4YY -0.00009 -0.00620 0.00607 -0.00027 -0.00037 27 4ZZ -0.00027 -0.00654 0.00604 -0.00013 -0.00018 28 4XY 0.00003 0.00005 -0.00003 0.00001 0.00000 29 4XZ 0.00014 -0.00002 0.00006 -0.00001 -0.00001 30 4YZ -0.00008 -0.00005 -0.00005 -0.00017 -0.00014 31 3 C 1S 0.99300 -0.00280 0.00000 0.00000 -0.00002 32 2S 0.04829 -0.00015 0.00000 0.00000 -0.00024 33 2PX 0.00027 -0.00003 0.00000 0.00000 -0.00011 34 2PY -0.00009 -0.00010 0.00000 0.00000 0.00012 35 2PZ 0.00000 0.00000 0.00005 0.00013 0.00000 36 3S -0.01366 0.00588 0.00000 0.00000 0.00055 37 3PX -0.00271 0.00173 0.00000 0.00000 0.00046 38 3PY -0.00048 -0.00036 0.00000 0.00000 -0.00025 39 3PZ 0.00000 0.00000 0.00232 -0.00017 0.00000 40 4XX -0.00913 -0.00058 0.00000 0.00000 -0.00005 41 4YY -0.00891 -0.00003 0.00000 0.00000 -0.00012 42 4ZZ -0.00916 -0.00021 0.00000 0.00000 -0.00013 43 4XY -0.00019 0.00004 0.00000 0.00000 0.00001 44 4XZ 0.00000 0.00000 -0.00018 -0.00002 0.00000 45 4YZ 0.00000 0.00000 -0.00006 0.00002 0.00000 46 4 H 1S -0.00025 -0.00029 0.00000 0.00000 0.00004 47 2S 0.00234 -0.00020 0.00000 0.00000 0.00016 48 5 C 1S -0.00007 0.00084 -0.00089 0.70217 0.70207 49 2S -0.00022 -0.00025 0.00022 0.03541 0.03505 50 2PX 0.00005 0.00005 -0.00002 -0.00001 -0.00003 51 2PY -0.00008 -0.00014 -0.00000 0.00026 0.00033 52 2PZ -0.00002 -0.00013 -0.00005 0.00033 0.00012 53 3S 0.00095 0.00306 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-0.001685 4 H -0.019067 -0.019067 0.326892 0.436959 0.001646 0.000062 5 C -0.022948 0.348226 -0.034727 0.001646 5.080442 0.370268 6 H 0.002813 -0.023785 -0.001685 0.000062 0.370268 0.459313 7 H -0.006534 -0.034210 0.004875 -0.000102 0.368816 -0.020610 8 H -0.003106 -0.032946 -0.004168 0.000191 0.379935 -0.024045 9 H -0.028594 0.360788 -0.017345 -0.002425 -0.020099 -0.004264 10 C 0.348226 -0.022948 -0.034727 0.001646 -0.006994 0.000228 11 H -0.032946 -0.003106 -0.004168 0.000191 0.001385 0.000005 12 H -0.034210 -0.006534 0.004875 -0.000102 0.000684 -0.000045 13 H -0.023785 0.002813 -0.001685 0.000062 0.000228 -0.000004 14 H 0.360788 -0.028594 -0.017345 -0.002425 0.001471 -0.000053 7 8 9 10 11 12 1 C -0.006534 -0.003106 -0.028594 0.348226 -0.032946 -0.034210 2 C -0.034210 -0.032946 0.360788 -0.022948 -0.003106 -0.006534 3 C 0.004875 -0.004168 -0.017345 -0.034727 -0.004168 0.004875 4 H -0.000102 0.000191 -0.002425 0.001646 0.000191 -0.000102 5 C 0.368816 0.379935 -0.020099 -0.006994 0.001385 0.000684 6 H -0.020610 -0.024045 -0.004264 0.000228 0.000005 -0.000045 7 H 0.488797 -0.022714 0.000583 0.000684 -0.000013 0.001943 8 H -0.022714 0.496101 0.002611 0.001385 0.001575 -0.000013 9 H 0.000583 0.002611 0.449366 0.001471 -0.000041 0.000236 10 C 0.000684 0.001385 0.001471 5.080442 0.379935 0.368816 11 H -0.000013 0.001575 -0.000041 0.379935 0.496101 -0.022714 12 H 0.001943 -0.000013 0.000236 0.368816 -0.022714 0.488797 13 H -0.000045 0.000005 -0.000053 0.370268 -0.024045 -0.020610 14 H 0.000236 -0.000041 -0.002006 -0.020099 0.002611 0.000583 13 14 1 C -0.023785 0.360788 2 C 0.002813 -0.028594 3 C -0.001685 -0.017345 4 H 0.000062 -0.002425 5 C 0.000228 0.001471 6 H -0.000004 -0.000053 7 H -0.000045 0.000236 8 H 0.000005 -0.000041 9 H -0.000053 -0.002006 10 C 0.370268 -0.020099 11 H -0.024045 0.002611 12 H -0.020610 0.000583 13 H 0.459313 -0.004264 14 H -0.004264 0.449366 Mulliken charges: 1 1 C -0.113480 2 C -0.113480 3 C 0.037893 4 H 0.275539 5 C -0.468333 6 H 0.241802 7 H 0.218294 8 H 0.205229 9 H 0.259773 10 C -0.468333 11 H 0.205229 12 H 0.218294 13 H 0.241802 14 H 0.259773 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.146293 2 C 0.146293 3 C 0.313432 5 C 0.196991 10 C 0.196991 Electronic spatial extent (au): = 435.9363 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6262 Y= 1.8808 Z= 0.0000 Tot= 1.9823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5377 YY= -22.2332 ZZ= -21.8257 XY= -1.5200 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3389 YY= 0.9657 ZZ= 1.3732 XY= -1.5200 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6412 YYY= 8.4452 ZZZ= 0.0000 XYY= -2.1448 XXY= 3.6897 XXZ= 0.0000 XZZ= 3.8042 YZZ= -3.6265 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.2486 YYYY= -152.1352 ZZZZ= -250.8930 XXXY= 12.1542 XXXZ= 0.0000 YYYX= 14.1491 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.1475 XXZZ= -66.9201 YYZZ= -72.1397 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 9.5302 N-N= 1.687048885972D+02 E-N=-7.799663633889D+02 KE= 1.930564069636D+02 Symmetry A' KE= 1.145297043869D+02 Symmetry A" KE= 7.852670257669D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.516622 15.889319 2 O -10.468611 15.886971 3 O -10.468526 15.891580 4 O -10.385426 15.884299 5 O -10.385417 15.882438 6 O -1.080548 1.394043 7 O -0.931607 1.432768 8 O -0.903228 1.366421 9 O -0.794028 1.345487 10 O -0.768012 1.379435 11 O -0.724106 0.997761 12 O -0.629528 1.227074 13 O -0.622577 0.963080 14 O -0.615916 1.066710 15 O -0.585297 1.183443 16 O -0.579612 1.023435 17 O -0.566149 1.133035 18 O -0.521291 1.292082 19 O -0.496912 1.288823 20 V -0.389549 1.327989 21 V -0.127079 1.639369 22 V -0.106366 0.916258 23 V -0.074215 1.012990 24 V -0.068224 1.700455 25 V -0.063021 1.420935 26 V -0.042199 0.970237 27 V -0.028608 1.100087 28 V -0.017839 0.996674 29 V -0.004729 1.252987 30 V 0.008698 1.377774 31 V 0.031554 1.089059 32 V 0.054648 1.459961 33 V 0.064693 1.224507 34 V 0.092552 1.596633 35 V 0.283703 1.698999 36 V 0.300799 1.755576 37 V 0.312320 2.287480 38 V 0.329907 2.139816 39 V 0.342463 1.716426 40 V 0.347145 1.623335 41 V 0.379271 2.107788 42 V 0.382369 2.071647 43 V 0.430996 1.864244 44 V 0.471770 2.144138 45 V 0.493331 2.486745 46 V 0.493908 2.162578 47 V 0.557787 2.169906 48 V 0.599722 2.326342 49 V 0.629887 2.461303 50 V 0.664713 2.422348 51 V 0.678258 2.469932 52 V 0.682506 2.430846 53 V 0.690160 2.199078 54 V 0.705463 2.388476 55 V 0.721069 2.354546 56 V 0.736909 2.389860 57 V 0.777231 2.440607 58 V 0.783888 2.245881 59 V 0.823754 2.542477 60 V 0.927239 2.150553 61 V 1.016895 2.223265 62 V 1.030564 2.299308 63 V 1.278954 2.700416 64 V 1.313049 2.560524 65 V 1.328237 2.755596 66 V 1.366342 2.737454 67 V 1.466924 2.968249 68 V 1.468967 2.985879 69 V 1.533400 3.048530 70 V 1.597660 3.062317 71 V 1.674773 3.220518 72 V 1.719288 3.174695 73 V 1.756631 3.452040 74 V 1.768259 3.457133 75 V 1.797872 3.272150 76 V 1.849494 3.370611 77 V 1.942792 3.389634 78 V 2.034168 3.628705 79 V 2.050553 3.642612 80 V 2.066403 3.634494 81 V 2.125621 3.636446 82 V 2.145327 3.640982 83 V 2.168267 3.761264 84 V 2.321020 4.074859 85 V 2.345903 4.014543 86 V 2.369959 4.235344 87 V 2.431598 4.152449 88 V 2.462761 4.239992 89 V 3.776785 10.004404 90 V 3.989185 10.127753 91 V 4.045540 10.322463 92 V 4.154727 10.170723 93 V 4.276636 10.466318 Total kinetic energy from orbitals= 1.930564069636D+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: C5H9(+1) Storage needed: 26642 in NPA, 35086 in NBO ( 104856480 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.34879 2 C 1 S Val( 2S) 1.06530 -0.51760 3 C 1 S Ryd( 3S) 0.00127 1.02592 4 C 1 S Ryd( 4S) 0.00002 3.98746 5 C 1 px Val( 2p) 0.99270 -0.33445 6 C 1 px Ryd( 3p) 0.00167 0.49167 7 C 1 py Val( 2p) 1.19231 -0.32492 8 C 1 py Ryd( 3p) 0.00253 0.58492 9 C 1 pz Val( 2p) 0.93087 -0.32071 10 C 1 pz Ryd( 3p) 0.00282 0.45909 11 C 1 dxy Ryd( 3d) 0.00080 1.77018 12 C 1 dxz Ryd( 3d) 0.00084 1.82150 13 C 1 dyz Ryd( 3d) 0.00064 1.90108 14 C 1 dx2y2 Ryd( 3d) 0.00078 1.89275 15 C 1 dz2 Ryd( 3d) 0.00166 1.87734 16 C 2 S Cor( 1S) 1.99927 -10.34879 17 C 2 S Val( 2S) 1.06530 -0.51760 18 C 2 S Ryd( 3S) 0.00127 1.02592 19 C 2 S Ryd( 4S) 0.00002 3.98746 20 C 2 px Val( 2p) 0.99270 -0.33445 21 C 2 px Ryd( 3p) 0.00167 0.49167 22 C 2 py Val( 2p) 1.19231 -0.32492 23 C 2 py Ryd( 3p) 0.00253 0.58492 24 C 2 pz Val( 2p) 0.93087 -0.32071 25 C 2 pz Ryd( 3p) 0.00282 0.45909 26 C 2 dxy Ryd( 3d) 0.00080 1.77018 27 C 2 dxz Ryd( 3d) 0.00084 1.82150 28 C 2 dyz Ryd( 3d) 0.00064 1.90108 29 C 2 dx2y2 Ryd( 3d) 0.00078 1.89275 30 C 2 dz2 Ryd( 3d) 0.00166 1.87734 31 C 3 S Cor( 1S) 1.99891 -10.40828 32 C 3 S Val( 2S) 1.18054 -0.57265 33 C 3 S Ryd( 3S) 0.00200 0.81493 34 C 3 S Ryd( 4S) 0.00001 3.87993 35 C 3 px Val( 2p) 0.59198 -0.31808 36 C 3 px Ryd( 3p) 0.00149 0.32103 37 C 3 py Val( 2p) 0.87977 -0.32295 38 C 3 py Ryd( 3p) 0.00406 0.52267 39 C 3 pz Val( 2p) 1.08952 -0.34192 40 C 3 pz Ryd( 3p) 0.00074 0.35514 41 C 3 dxy Ryd( 3d) 0.00064 1.78372 42 C 3 dxz Ryd( 3d) 0.00107 1.90918 43 C 3 dyz Ryd( 3d) 0.00018 1.66906 44 C 3 dx2y2 Ryd( 3d) 0.00114 1.90223 45 C 3 dz2 Ryd( 3d) 0.00113 1.63186 46 H 4 S Val( 1S) 0.74588 -0.13343 47 H 4 S Ryd( 2S) 0.00054 0.37296 48 C 5 S Cor( 1S) 1.99934 -10.25768 49 C 5 S Val( 2S) 1.12864 -0.47410 50 C 5 S Ryd( 3S) 0.00070 1.07456 51 C 5 S Ryd( 4S) 0.00001 4.03824 52 C 5 px Val( 2p) 1.28352 -0.28763 53 C 5 px Ryd( 3p) 0.00190 0.48055 54 C 5 py Val( 2p) 1.08571 -0.27626 55 C 5 py Ryd( 3p) 0.00193 0.39559 56 C 5 pz Val( 2p) 1.21411 -0.28694 57 C 5 pz Ryd( 3p) 0.00309 0.53066 58 C 5 dxy Ryd( 3d) 0.00081 1.91287 59 C 5 dxz Ryd( 3d) 0.00037 1.67708 60 C 5 dyz Ryd( 3d) 0.00050 1.85384 61 C 5 dx2y2 Ryd( 3d) 0.00059 1.84824 62 C 5 dz2 Ryd( 3d) 0.00089 1.98258 63 H 6 S Val( 1S) 0.69059 -0.07777 64 H 6 S Ryd( 2S) 0.00051 0.48292 65 H 7 S Val( 1S) 0.71947 -0.08640 66 H 7 S Ryd( 2S) 0.00072 0.50561 67 H 8 S Val( 1S) 0.72956 -0.09709 68 H 8 S Ryd( 2S) 0.00064 0.51873 69 H 9 S Val( 1S) 0.69213 -0.09949 70 H 9 S Ryd( 2S) 0.00096 0.39776 71 C 10 S Cor( 1S) 1.99934 -10.25768 72 C 10 S Val( 2S) 1.12864 -0.47410 73 C 10 S Ryd( 3S) 0.00070 1.07456 74 C 10 S Ryd( 4S) 0.00001 4.03824 75 C 10 px Val( 2p) 1.28352 -0.28763 76 C 10 px Ryd( 3p) 0.00190 0.48055 77 C 10 py Val( 2p) 1.08571 -0.27626 78 C 10 py Ryd( 3p) 0.00193 0.39559 79 C 10 pz Val( 2p) 1.21411 -0.28694 80 C 10 pz Ryd( 3p) 0.00309 0.53066 81 C 10 dxy Ryd( 3d) 0.00081 1.91287 82 C 10 dxz Ryd( 3d) 0.00037 1.67708 83 C 10 dyz Ryd( 3d) 0.00050 1.85384 84 C 10 dx2y2 Ryd( 3d) 0.00059 1.84824 85 C 10 dz2 Ryd( 3d) 0.00089 1.98258 86 H 11 S Val( 1S) 0.72956 -0.09709 87 H 11 S Ryd( 2S) 0.00064 0.51873 88 H 12 S Val( 1S) 0.71947 -0.08640 89 H 12 S Ryd( 2S) 0.00072 0.50561 90 H 13 S Val( 1S) 0.69059 -0.07777 91 H 13 S Ryd( 2S) 0.00051 0.48292 92 H 14 S Val( 1S) 0.69213 -0.09949 93 H 14 S Ryd( 2S) 0.00096 0.39776 WARNING: 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 -0.19348 1.99927 4.18118 0.01303 6.19348 C 2 -0.19348 1.99927 4.18118 0.01303 6.19348 C 3 0.24681 1.99891 3.74182 0.01246 5.75319 H 4 0.25358 0.00000 0.74588 0.00054 0.74642 C 5 -0.72213 1.99934 4.71198 0.01080 6.72213 H 6 0.30890 0.00000 0.69059 0.00051 0.69110 H 7 0.27981 0.00000 0.71947 0.00072 0.72019 H 8 0.26980 0.00000 0.72956 0.00064 0.73020 H 9 0.30691 0.00000 0.69213 0.00096 0.69309 C 10 -0.72213 1.99934 4.71198 0.01080 6.72213 H 11 0.26980 0.00000 0.72956 0.00064 0.73020 H 12 0.27981 0.00000 0.71947 0.00072 0.72019 H 13 0.30890 0.00000 0.69059 0.00051 0.69110 H 14 0.30691 0.00000 0.69213 0.00096 0.69309 ======================================================================= * Total * 1.00000 9.99613 27.93753 0.06634 38.00000 Natural Population -------------------------------------------------------- Core 9.99613 ( 99.9613% of 10) Valence 27.93753 ( 99.7769% of 28) Natural Minimal Basis 37.93366 ( 99.8254% of 38) Natural Rydberg Basis 0.06634 ( 0.1746% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.12)3p( 0.01) C 2 [core]2S( 1.07)2p( 3.12)3p( 0.01) C 3 [core]2S( 1.18)2p( 2.56)3p( 0.01) H 4 1S( 0.75) C 5 [core]2S( 1.13)2p( 3.58)3p( 0.01) H 6 1S( 0.69) H 7 1S( 0.72) H 8 1S( 0.73) H 9 1S( 0.69) C 10 [core]2S( 1.13)2p( 3.58)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.72) H 13 1S( 0.69) H 14 1S( 0.69) 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 36.57509 1.42491 5 13 0 1 1 2 0.72 2(2) 1.90 36.57509 1.42491 5 13 0 1 1 2 0.72 3(1) 1.80 36.57509 1.42491 5 13 0 1 1 2 0.72 4(2) 1.80 36.57509 1.42491 5 13 0 1 1 2 0.72 5(1) 1.70 37.40408 0.59592 5 14 0 0 0 1 0.22 6(2) 1.70 37.40408 0.59592 5 14 0 0 0 1 0.22 7(1) 1.60 37.40408 0.59592 5 14 0 0 0 1 0.22 8(2) 1.60 37.40408 0.59592 5 14 0 0 0 1 0.22 9(1) 1.50 37.40408 0.59592 5 14 0 0 0 1 0.22 10(2) 1.50 37.40408 0.59592 5 14 0 0 0 1 0.22 11(1) 1.70 37.40408 0.59592 5 14 0 0 0 1 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 9.99613 ( 99.961% of 10) Valence Lewis 27.40795 ( 97.886% of 28) ================== ============================ Total Lewis 37.40408 ( 98.432% of 38) ----------------------------------------------------- Valence non-Lewis 0.55922 ( 1.472% of 38) Rydberg non-Lewis 0.03670 ( 0.097% of 38) ================== ============================ Total non-Lewis 0.59592 ( 1.568% of 38) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.70797) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 18.62%)p 4.36( 81.25%)d 0.01( 0.13%) -0.0004 0.4314 -0.0069 -0.0019 0.2344 0.0061 -0.0968 0.0125 -0.8649 0.0070 -0.0052 0.0033 -0.0049 -0.0060 0.0350 ( 50.00%) 0.7071* C 2 s( 18.62%)p 4.36( 81.25%)d 0.01( 0.13%) -0.0004 0.4314 -0.0069 -0.0019 0.2344 0.0061 -0.0968 0.0125 0.8649 -0.0070 -0.0052 -0.0033 0.0049 -0.0060 0.0350 2. (1.98418) BD ( 1) C 1 - C 3 ( 47.31%) 0.6878* C 1 s( 15.52%)p 5.44( 84.38%)d 0.01( 0.10%) -0.0000 0.3939 0.0061 -0.0010 -0.8899 -0.0035 0.2160 0.0146 -0.0690 0.0166 -0.0085 0.0191 -0.0039 0.0199 -0.0108 ( 52.69%) 0.7259* C 3 s( 31.93%)p 2.13( 68.00%)d 0.00( 0.07%) 0.0001 0.5651 0.0011 -0.0000 0.2318 -0.0061 -0.3553 0.0230 0.7067 0.0124 -0.0069 0.0216 -0.0028 0.0115 0.0031 3. (1.96920) BD ( 1) C 1 - C 10 ( 53.52%) 0.7316* C 1 s( 32.42%)p 2.08( 67.55%)d 0.00( 0.03%) 0.0001 0.5693 -0.0076 0.0023 0.0464 0.0211 -0.7272 0.0052 0.3783 0.0306 0.0050 -0.0009 -0.0096 -0.0131 -0.0066 ( 46.48%) 0.6817* C 10 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0004 0.5122 -0.0204 0.0005 0.0049 0.0026 0.7559 0.0233 -0.4057 -0.0043 0.0005 -0.0005 -0.0174 -0.0164 -0.0036 4. (1.97968) BD ( 1) C 1 - H 14 ( 65.61%) 0.8100* C 1 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) -0.0002 0.5770 0.0054 -0.0004 0.3866 -0.0017 0.6434 -0.0207 0.3200 0.0126 0.0154 0.0080 0.0101 -0.0107 -0.0084 ( 34.39%) 0.5864* H 14 s(100.00%) 1.0000 0.0035 5. (1.98418) BD ( 1) C 2 - C 3 ( 47.31%) 0.6878* C 2 s( 15.52%)p 5.44( 84.38%)d 0.01( 0.10%) -0.0000 0.3939 0.0061 -0.0010 -0.8899 -0.0035 0.2160 0.0146 0.0690 -0.0166 -0.0085 -0.0191 0.0039 0.0199 -0.0108 ( 52.69%) 0.7259* C 3 s( 31.93%)p 2.13( 68.00%)d 0.00( 0.07%) 0.0001 0.5651 0.0011 -0.0000 0.2318 -0.0061 -0.3553 0.0230 -0.7067 -0.0124 -0.0069 -0.0216 0.0028 0.0115 0.0031 6. (1.96920) BD ( 1) C 2 - C 5 ( 53.52%) 0.7316* C 2 s( 32.42%)p 2.08( 67.55%)d 0.00( 0.03%) 0.0001 0.5693 -0.0076 0.0023 0.0464 0.0211 -0.7272 0.0052 -0.3783 -0.0306 0.0050 0.0009 0.0096 -0.0131 -0.0066 ( 46.48%) 0.6817* C 5 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0004 0.5122 -0.0204 0.0005 0.0049 0.0026 0.7559 0.0233 0.4057 0.0043 0.0005 0.0005 0.0174 -0.0164 -0.0036 7. (1.97968) BD ( 1) C 2 - H 9 ( 65.61%) 0.8100* C 2 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) -0.0002 0.5770 0.0054 -0.0004 0.3866 -0.0017 0.6434 -0.0207 -0.3200 -0.0126 0.0154 -0.0080 -0.0101 -0.0107 -0.0084 ( 34.39%) 0.5864* H 9 s(100.00%) 1.0000 0.0035 8. (1.99126) BD ( 1) C 3 - H 4 ( 63.14%) 0.7946* C 3 s( 36.04%)p 1.77( 63.88%)d 0.00( 0.08%) -0.0002 0.6003 -0.0054 0.0000 -0.4369 -0.0221 0.6687 -0.0131 -0.0000 0.0000 -0.0131 -0.0000 0.0000 -0.0198 -0.0157 ( 36.86%) 0.6071* H 4 s(100.00%) 1.0000 0.0022 9. (1.95292) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.85%)p 3.02( 75.10%)d 0.00( 0.06%) 0.0004 -0.4985 -0.0031 0.0004 0.0850 0.0003 -0.1217 0.0177 0.8535 -0.0072 0.0015 -0.0043 0.0092 0.0019 -0.0213 ( 35.22%) 0.5935* H 6 s(100.00%) -1.0000 -0.0007 10. (1.97999) BD ( 1) C 5 - H 7 ( 63.92%) 0.7995* C 5 s( 23.72%)p 3.21( 76.22%)d 0.00( 0.06%) 0.0000 0.4870 0.0053 -0.0000 0.7532 -0.0084 -0.4145 -0.0127 0.1503 -0.0151 -0.0143 0.0087 -0.0034 0.0137 -0.0099 ( 36.08%) 0.6007* H 7 s(100.00%) 1.0000 0.0011 11. (1.98839) BD ( 1) C 5 - H 8 ( 63.45%) 0.7965* C 5 s( 25.18%)p 2.97( 74.77%)d 0.00( 0.06%) -0.0001 0.5017 0.0065 0.0000 -0.6515 0.0084 -0.4894 -0.0142 0.2880 -0.0208 0.0165 -0.0125 -0.0071 0.0068 -0.0071 ( 36.55%) 0.6046* H 8 s(100.00%) 1.0000 0.0004 12. (1.98839) BD ( 1) C 10 - H 11 ( 63.45%) 0.7965* C 10 s( 25.18%)p 2.97( 74.77%)d 0.00( 0.06%) -0.0001 0.5017 0.0065 0.0000 -0.6515 0.0084 -0.4894 -0.0142 -0.2880 0.0208 0.0165 0.0125 0.0071 0.0068 -0.0071 ( 36.55%) 0.6046* H 11 s(100.00%) 1.0000 0.0004 13. (1.97999) BD ( 1) C 10 - H 12 ( 63.92%) 0.7995* C 10 s( 23.72%)p 3.21( 76.22%)d 0.00( 0.06%) 0.0000 0.4870 0.0053 -0.0000 0.7532 -0.0084 -0.4145 -0.0127 -0.1503 0.0151 -0.0143 -0.0087 0.0034 0.0137 -0.0099 ( 36.08%) 0.6007* H 12 s(100.00%) 1.0000 0.0011 14. (1.95292) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.85%)p 3.02( 75.10%)d 0.00( 0.06%) -0.0004 0.4985 0.0031 -0.0004 -0.0850 -0.0003 0.1217 -0.0177 0.8535 -0.0072 -0.0015 -0.0043 0.0092 -0.0019 0.0213 ( 35.22%) 0.5935* H 13 s(100.00%) 1.0000 0.0007 15. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 16. (1.99927) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 17. (1.99891) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 18. (1.99934) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0003 -0.0000 -0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 19. (1.99934) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0003 -0.0000 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 20. (0.36868) LP*( 1) C 3 s( 0.36%)p99.99( 99.37%)d 0.75( 0.27%) -0.0000 -0.0003 0.0598 0.0007 -0.8349 -0.0002 -0.5443 0.0196 -0.0000 -0.0000 0.0026 -0.0000 0.0000 -0.0313 0.0413 21. (0.00237) RY*( 1) C 1 s( 1.87%)p43.06( 80.39%)d 9.50( 17.74%) 0.0000 0.0207 0.1311 0.0324 -0.0146 -0.4537 -0.0306 -0.6200 -0.0127 -0.4609 0.2629 0.1162 0.2966 -0.0390 -0.0728 22. (0.00178) RY*( 2) C 1 s( 25.62%)p 2.13( 54.51%)d 0.78( 19.87%) 0.0000 -0.0140 0.5060 -0.0053 0.0009 0.2232 -0.0044 -0.4374 -0.0229 0.5508 -0.1511 -0.2223 0.2271 0.0821 -0.2611 23. (0.00127) RY*( 3) C 1 s( 43.09%)p 1.12( 48.21%)d 0.20( 8.70%) 0.0000 0.0148 0.6563 -0.0036 0.0132 -0.4122 -0.0068 0.5277 0.0022 -0.1831 -0.0234 -0.2353 -0.0341 -0.0154 -0.1722 24. (0.00102) RY*( 4) C 1 s( 1.66%)p36.76( 61.00%)d22.50( 37.34%) 0.0000 0.0118 0.1280 0.0083 0.0085 0.5598 -0.0025 0.0632 -0.0079 -0.5409 -0.3015 0.2655 0.1490 0.0229 -0.4351 25. (0.00037) RY*( 5) C 1 s( 12.02%)p 0.26( 3.18%)d 7.05( 84.80%) -0.0000 0.0020 0.3445 0.0393 0.0103 -0.0571 -0.0049 -0.1554 0.0252 -0.0603 -0.4586 0.3948 -0.2268 0.3098 0.5783 26. (0.00015) RY*( 6) C 1 s( 13.34%)p 1.93( 25.74%)d 4.57( 60.92%) -0.0000 -0.0029 0.3391 0.1356 -0.0184 0.4534 0.0078 -0.1268 -0.0004 -0.1880 0.5601 -0.1652 -0.4175 -0.1617 0.2602 27. (0.00013) RY*( 7) C 1 s( 3.69%)p 3.70( 13.65%)d22.42( 82.66%) 0.0000 -0.0243 0.1566 0.1085 0.0100 -0.0941 -0.0046 0.1113 -0.0131 0.3391 0.2781 0.7747 -0.1117 -0.2713 -0.2511 28. (0.00004) RY*( 8) C 1 s( 3.29%)p 3.84( 12.62%)d25.55( 84.09%) 29. (0.00000) RY*( 9) C 1 s( 0.45%)p 0.63( 0.29%)d99.99( 99.26%) 30. (0.00000) RY*(10) C 1 s( 95.11%)p 0.01( 0.58%)d 0.05( 4.30%) 31. (0.00237) RY*( 1) C 2 s( 1.87%)p43.06( 80.39%)d 9.50( 17.74%) 0.0000 0.0207 0.1311 0.0324 -0.0146 -0.4537 -0.0306 -0.6200 0.0127 0.4609 0.2629 -0.1162 -0.2966 -0.0390 -0.0728 32. (0.00178) RY*( 2) C 2 s( 25.62%)p 2.13( 54.51%)d 0.78( 19.87%) 0.0000 -0.0140 0.5060 -0.0053 0.0009 0.2232 -0.0044 -0.4374 0.0229 -0.5508 -0.1511 0.2223 -0.2271 0.0821 -0.2611 33. (0.00127) RY*( 3) C 2 s( 43.09%)p 1.12( 48.21%)d 0.20( 8.70%) 0.0000 0.0148 0.6563 -0.0036 0.0132 -0.4122 -0.0068 0.5277 -0.0022 0.1831 -0.0234 0.2353 0.0341 -0.0154 -0.1722 34. (0.00102) RY*( 4) C 2 s( 1.66%)p36.76( 61.00%)d22.50( 37.34%) 0.0000 0.0118 0.1280 0.0083 0.0085 0.5598 -0.0025 0.0632 0.0079 0.5409 -0.3015 -0.2655 -0.1490 0.0229 -0.4351 35. (0.00037) RY*( 5) C 2 s( 12.02%)p 0.26( 3.18%)d 7.05( 84.80%) -0.0000 0.0020 0.3445 0.0393 0.0103 -0.0571 -0.0049 -0.1554 -0.0252 0.0603 -0.4586 -0.3948 0.2268 0.3098 0.5783 36. (0.00015) RY*( 6) C 2 s( 13.34%)p 1.93( 25.74%)d 4.57( 60.92%) -0.0000 -0.0029 0.3391 0.1356 -0.0184 0.4534 0.0078 -0.1268 0.0004 0.1880 0.5601 0.1652 0.4175 -0.1617 0.2602 37. (0.00013) RY*( 7) C 2 s( 3.69%)p 3.70( 13.65%)d22.42( 82.66%) 0.0000 -0.0243 0.1566 0.1085 0.0100 -0.0941 -0.0046 0.1113 0.0131 -0.3391 0.2781 -0.7747 0.1117 -0.2713 -0.2511 38. (0.00004) RY*( 8) C 2 s( 3.29%)p 3.84( 12.62%)d25.55( 84.09%) 39. (0.00000) RY*( 9) C 2 s( 0.45%)p 0.63( 0.29%)d99.99( 99.26%) 40. (0.00000) RY*(10) C 2 s( 95.11%)p 0.01( 0.58%)d 0.05( 4.30%) 41. (0.00378) RY*( 1) C 3 s( 14.17%)p 5.23( 74.09%)d 0.83( 11.74%) 0.0000 -0.0072 0.3761 -0.0139 0.0198 0.0983 0.0541 0.8532 -0.0000 0.0000 0.2790 -0.0000 0.0000 0.0579 0.1903 42. (0.00089) RY*( 2) C 3 s( 4.62%)p18.83( 86.97%)d 1.82( 8.42%) -0.0000 0.0194 0.2084 0.0487 -0.0100 0.9208 0.0054 -0.1473 0.0000 -0.0000 -0.0580 0.0000 -0.0000 0.2019 -0.2001 43. (0.00053) RY*( 3) C 3 s( 0.00%)p 1.00( 82.30%)d 0.22( 17.70%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0203 0.9070 -0.0000 0.0888 -0.4113 0.0000 0.0000 44. (0.00015) RY*( 4) C 3 s( 57.97%)p 0.40( 23.26%)d 0.32( 18.77%) 0.0000 0.0109 0.7570 -0.0810 0.0454 -0.1549 0.0257 -0.4538 -0.0000 -0.0000 0.1158 -0.0000 0.0000 0.0574 0.4135 45. (0.00011) RY*( 5) C 3 s( 0.00%)p 1.00( 11.27%)d 7.88( 88.73%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0159 0.3353 -0.0000 0.4371 0.8345 -0.0000 0.0000 46. (0.00007) RY*( 6) C 3 s( 23.65%)p 0.37( 8.74%)d 2.86( 67.61%) 47. (0.00003) RY*( 7) C 3 s( 0.00%)p 1.00( 6.53%)d14.31( 93.47%) 48. (0.00001) RY*( 8) C 3 s( 0.03%)p99.99( 3.44%)d99.99( 96.53%) 49. (0.00001) RY*( 9) C 3 s( 11.55%)p 0.28( 3.22%)d 7.38( 85.23%) 50. (0.00000) RY*(10) C 3 s( 87.75%)p 0.01( 0.93%)d 0.13( 11.32%) 51. (0.00054) RY*( 1) H 4 s(100.00%) -0.0022 1.0000 52. (0.00320) RY*( 1) C 5 s( 4.80%)p19.11( 91.71%)d 0.73( 3.49%) -0.0000 -0.0071 0.2187 0.0096 0.0092 0.5316 0.0143 0.2152 -0.0160 -0.7666 0.1000 0.0118 -0.0558 -0.0644 -0.1324 53. (0.00145) RY*( 2) C 5 s( 0.06%)p99.99( 82.75%)d99.99( 17.19%) -0.0000 -0.0033 0.0247 0.0027 -0.0138 -0.7574 0.0111 0.1168 -0.0098 -0.4897 -0.3204 -0.1500 -0.0682 0.0103 -0.2049 54. (0.00050) RY*( 3) C 5 s( 9.74%)p 9.01( 87.75%)d 0.26( 2.50%) -0.0000 -0.0109 0.3014 -0.0804 0.0025 -0.0756 0.0346 -0.9079 0.0176 -0.2144 0.1217 0.0795 0.0328 -0.0171 0.0504 55. (0.00010) RY*( 4) C 5 s( 24.44%)p 0.68( 16.60%)d 2.41( 58.96%) 0.0000 0.0040 0.4552 0.1927 0.0017 -0.2923 -0.0082 0.2821 0.0018 -0.0308 0.4088 0.2840 0.4485 -0.0030 0.3750 56. (0.00004) RY*( 5) C 5 s( 20.45%)p 0.17( 3.41%)d 3.72( 76.14%) 57. (0.00000) RY*( 6) C 5 s( 86.46%)p 0.02( 1.79%)d 0.14( 11.74%) 58. (0.00000) RY*( 7) C 5 s( 3.20%)p 0.11( 0.35%)d30.16( 96.45%) 59. (0.00000) RY*( 8) C 5 s( 26.13%)p 0.26( 6.89%)d 2.56( 66.98%) 60. (0.00000) RY*( 9) C 5 s( 6.05%)p 0.22( 1.33%)d15.31( 92.62%) 61. (0.00000) RY*(10) C 5 s( 18.65%)p 0.41( 7.66%)d 3.95( 73.69%) 62. (0.00051) RY*( 1) H 6 s(100.00%) -0.0007 1.0000 63. (0.00072) RY*( 1) H 7 s(100.00%) -0.0011 1.0000 64. (0.00064) RY*( 1) H 8 s(100.00%) -0.0004 1.0000 65. (0.00097) RY*( 1) H 9 s(100.00%) -0.0035 1.0000 66. (0.00320) RY*( 1) C 10 s( 4.80%)p19.11( 91.71%)d 0.73( 3.49%) -0.0000 -0.0071 0.2187 0.0096 0.0092 0.5316 0.0143 0.2152 0.0160 0.7666 0.1000 -0.0118 0.0558 -0.0644 -0.1324 67. (0.00145) RY*( 2) C 10 s( 0.06%)p99.99( 82.75%)d99.99( 17.19%) -0.0000 -0.0033 0.0247 0.0027 -0.0138 -0.7574 0.0111 0.1168 0.0098 0.4897 -0.3204 0.1500 0.0682 0.0103 -0.2049 68. (0.00050) RY*( 3) C 10 s( 9.74%)p 9.01( 87.75%)d 0.26( 2.50%) -0.0000 -0.0109 0.3014 -0.0804 0.0025 -0.0756 0.0346 -0.9079 -0.0176 0.2144 0.1217 -0.0795 -0.0328 -0.0171 0.0504 69. (0.00010) RY*( 4) C 10 s( 24.44%)p 0.68( 16.60%)d 2.41( 58.96%) 0.0000 0.0040 0.4552 0.1927 0.0017 -0.2923 -0.0082 0.2821 -0.0018 0.0308 0.4088 -0.2840 -0.4485 -0.0030 0.3750 70. (0.00004) RY*( 5) C 10 s( 20.45%)p 0.17( 3.41%)d 3.72( 76.14%) 71. (0.00000) RY*( 6) C 10 s( 86.46%)p 0.02( 1.79%)d 0.14( 11.74%) 72. (0.00000) RY*( 7) C 10 s( 3.20%)p 0.11( 0.35%)d30.16( 96.45%) 73. (0.00000) RY*( 8) C 10 s( 26.13%)p 0.26( 6.89%)d 2.56( 66.98%) 74. (0.00000) RY*( 9) C 10 s( 6.05%)p 0.22( 1.33%)d15.31( 92.62%) 75. (0.00000) RY*(10) C 10 s( 18.65%)p 0.41( 7.66%)d 3.95( 73.69%) 76. (0.00064) RY*( 1) H 11 s(100.00%) -0.0004 1.0000 77. (0.00072) RY*( 1) H 12 s(100.00%) -0.0011 1.0000 78. (0.00051) RY*( 1) H 13 s(100.00%) -0.0007 1.0000 79. (0.00097) RY*( 1) H 14 s(100.00%) -0.0035 1.0000 80. (0.03644) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 18.62%)p 4.36( 81.25%)d 0.01( 0.13%) -0.0004 0.4314 -0.0069 -0.0019 0.2344 0.0061 -0.0968 0.0125 -0.8649 0.0070 -0.0052 0.0033 -0.0049 -0.0060 0.0350 ( 50.00%) -0.7071* C 2 s( 18.62%)p 4.36( 81.25%)d 0.01( 0.13%) -0.0004 0.4314 -0.0069 -0.0019 0.2344 0.0061 -0.0968 0.0125 0.8649 -0.0070 -0.0052 -0.0033 0.0049 -0.0060 0.0350 81. (0.02628) BD*( 1) C 1 - C 3 ( 52.69%) 0.7259* C 1 s( 15.52%)p 5.44( 84.38%)d 0.01( 0.10%) -0.0000 0.3939 0.0061 -0.0010 -0.8899 -0.0035 0.2160 0.0146 -0.0690 0.0166 -0.0085 0.0191 -0.0039 0.0199 -0.0108 ( 47.31%) -0.6878* C 3 s( 31.93%)p 2.13( 68.00%)d 0.00( 0.07%) 0.0001 0.5651 0.0011 -0.0000 0.2318 -0.0061 -0.3553 0.0230 0.7067 0.0124 -0.0069 0.0216 -0.0028 0.0115 0.0031 82. (0.00758) BD*( 1) C 1 - C 10 ( 46.48%) 0.6817* C 1 s( 32.42%)p 2.08( 67.55%)d 0.00( 0.03%) -0.0001 -0.5693 0.0076 -0.0023 -0.0464 -0.0211 0.7272 -0.0052 -0.3783 -0.0306 -0.0050 0.0009 0.0096 0.0131 0.0066 ( 53.52%) -0.7316* C 10 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) -0.0004 -0.5122 0.0204 -0.0005 -0.0049 -0.0026 -0.7559 -0.0233 0.4057 0.0043 -0.0005 0.0005 0.0174 0.0164 0.0036 83. (0.01725) BD*( 1) C 1 - H 14 ( 34.39%) 0.5864* C 1 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0002 -0.5770 -0.0054 0.0004 -0.3866 0.0017 -0.6434 0.0207 -0.3200 -0.0126 -0.0154 -0.0080 -0.0101 0.0107 0.0084 ( 65.61%) -0.8100* H 14 s(100.00%) -1.0000 -0.0035 84. (0.02628) BD*( 1) C 2 - C 3 ( 52.69%) 0.7259* C 2 s( 15.52%)p 5.44( 84.38%)d 0.01( 0.10%) -0.0000 0.3939 0.0061 -0.0010 -0.8899 -0.0035 0.2160 0.0146 0.0690 -0.0166 -0.0085 -0.0191 0.0039 0.0199 -0.0108 ( 47.31%) -0.6878* C 3 s( 31.93%)p 2.13( 68.00%)d 0.00( 0.07%) 0.0001 0.5651 0.0011 -0.0000 0.2318 -0.0061 -0.3553 0.0230 -0.7067 -0.0124 -0.0069 -0.0216 0.0028 0.0115 0.0031 85. (0.00758) BD*( 1) C 2 - C 5 ( 46.48%) 0.6817* C 2 s( 32.42%)p 2.08( 67.55%)d 0.00( 0.03%) -0.0001 -0.5693 0.0076 -0.0023 -0.0464 -0.0211 0.7272 -0.0052 0.3783 0.0306 -0.0050 -0.0009 -0.0096 0.0131 0.0066 ( 53.52%) -0.7316* C 5 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) -0.0004 -0.5122 0.0204 -0.0005 -0.0049 -0.0026 -0.7559 -0.0233 -0.4057 -0.0043 -0.0005 -0.0005 -0.0174 0.0164 0.0036 86. (0.01725) BD*( 1) C 2 - H 9 ( 34.39%) 0.5864* C 2 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0002 -0.5770 -0.0054 0.0004 -0.3866 0.0017 -0.6434 0.0207 0.3200 0.0126 -0.0154 0.0080 0.0101 0.0107 0.0084 ( 65.61%) -0.8100* H 9 s(100.00%) -1.0000 -0.0035 87. (0.01877) BD*( 1) C 3 - H 4 ( 36.86%) 0.6071* C 3 s( 36.04%)p 1.77( 63.88%)d 0.00( 0.08%) 0.0002 -0.6003 0.0054 -0.0000 0.4369 0.0221 -0.6687 0.0131 0.0000 -0.0000 0.0131 0.0000 -0.0000 0.0198 0.0157 ( 63.14%) -0.7946* H 4 s(100.00%) -1.0000 -0.0022 88. (0.00425) BD*( 1) C 5 - H 6 ( 35.22%) 0.5935* C 5 s( 24.85%)p 3.02( 75.10%)d 0.00( 0.06%) -0.0004 0.4985 0.0031 -0.0004 -0.0850 -0.0003 0.1217 -0.0177 -0.8535 0.0072 -0.0015 0.0043 -0.0092 -0.0019 0.0213 ( 64.78%) -0.8049* H 6 s(100.00%) 1.0000 0.0007 89. (0.00798) BD*( 1) C 5 - H 7 ( 36.08%) 0.6007* C 5 s( 23.72%)p 3.21( 76.22%)d 0.00( 0.06%) -0.0000 -0.4870 -0.0053 0.0000 -0.7532 0.0084 0.4145 0.0127 -0.1503 0.0151 0.0143 -0.0087 0.0034 -0.0137 0.0099 ( 63.92%) -0.7995* H 7 s(100.00%) -1.0000 -0.0011 90. (0.00432) BD*( 1) C 5 - H 8 ( 36.55%) 0.6046* C 5 s( 25.18%)p 2.97( 74.77%)d 0.00( 0.06%) 0.0001 -0.5017 -0.0065 -0.0000 0.6515 -0.0084 0.4894 0.0142 -0.2880 0.0208 -0.0165 0.0125 0.0071 -0.0068 0.0071 ( 63.45%) -0.7965* H 8 s(100.00%) -1.0000 -0.0004 91. (0.00432) BD*( 1) C 10 - H 11 ( 36.55%) 0.6046* C 10 s( 25.18%)p 2.97( 74.77%)d 0.00( 0.06%) 0.0001 -0.5017 -0.0065 -0.0000 0.6515 -0.0084 0.4894 0.0142 0.2880 -0.0208 -0.0165 -0.0125 -0.0071 -0.0068 0.0071 ( 63.45%) -0.7965* H 11 s(100.00%) -1.0000 -0.0004 92. (0.00798) BD*( 1) C 10 - H 12 ( 36.08%) 0.6007* C 10 s( 23.72%)p 3.21( 76.22%)d 0.00( 0.06%) -0.0000 -0.4870 -0.0053 0.0000 -0.7532 0.0084 0.4145 0.0127 0.1503 -0.0151 0.0143 0.0087 -0.0034 -0.0137 0.0099 ( 63.92%) -0.7995* H 12 s(100.00%) -1.0000 -0.0011 93. (0.00425) BD*( 1) C 10 - H 13 ( 35.22%) 0.5935* C 10 s( 24.85%)p 3.02( 75.10%)d 0.00( 0.06%) 0.0004 -0.4985 -0.0031 0.0004 0.0850 0.0003 -0.1217 0.0177 -0.8535 0.0072 0.0015 0.0043 -0.0092 0.0019 -0.0213 ( 64.78%) -0.8049* H 13 s(100.00%) -1.0000 -0.0007 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 180.0 0.0 163.5 340.7 16.5 16.5 340.7 16.5 2. BD ( 1) C 1 - C 3 122.3 163.9 93.2 165.5 29.1 29.2 304.2 38.4 3. BD ( 1) C 1 - C 10 62.8 270.0 60.6 275.3 5.2 -- -- -- 4. BD ( 1) C 1 - H 14 67.2 57.3 65.6 58.3 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 57.7 163.9 86.8 165.5 29.1 150.8 304.2 38.4 6. BD ( 1) C 2 - C 5 117.2 270.0 119.4 275.3 5.2 -- -- -- 7. BD ( 1) C 2 - H 9 112.8 57.3 114.4 58.3 1.8 -- -- -- 8. BD ( 1) C 3 - H 4 90.0 113.5 90.0 125.0 11.5 -- -- -- 10. BD ( 1) C 5 - H 7 80.2 331.4 81.1 330.2 1.5 -- -- -- 13. BD ( 1) C 10 - H 12 99.8 331.4 98.9 330.2 1.5 -- -- -- 20. LP*( 1) C 3 -- -- 90.0 212.1 -- -- -- -- 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 / 20. LP*( 1) C 3 76.46 0.38 0.155 1. BD ( 1) C 1 - C 2 / 41. RY*( 1) C 3 0.56 1.37 0.027 1. BD ( 1) C 1 - C 2 / 44. RY*( 4) C 3 1.64 1.60 0.050 1. BD ( 1) C 1 - C 2 / 52. RY*( 1) C 5 0.59 1.33 0.027 1. BD ( 1) C 1 - C 2 / 66. RY*( 1) C 10 0.59 1.33 0.027 1. BD ( 1) C 1 - C 2 / 81. BD*( 1) C 1 - C 3 4.35 0.71 0.053 1. BD ( 1) C 1 - C 2 / 84. BD*( 1) C 2 - C 3 4.35 0.71 0.053 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 3 - H 4 4.48 0.96 0.063 1. BD ( 1) C 1 - C 2 / 88. BD*( 1) C 5 - H 6 1.30 0.97 0.034 1. BD ( 1) C 1 - C 2 / 93. BD*( 1) C 10 - H 13 1.30 0.97 0.034 2. BD ( 1) C 1 - C 3 / 20. LP*( 1) C 3 5.78 0.43 0.049 2. BD ( 1) C 1 - C 3 / 33. RY*( 3) C 2 0.56 1.49 0.026 2. BD ( 1) C 1 - C 3 / 66. RY*( 1) C 10 0.56 1.38 0.025 2. BD ( 1) C 1 - C 3 / 67. RY*( 2) C 10 0.55 1.52 0.026 2. BD ( 1) C 1 - C 3 / 82. BD*( 1) C 1 - C 10 0.55 0.94 0.020 2. BD ( 1) C 1 - C 3 / 85. BD*( 1) C 2 - C 5 0.86 0.94 0.025 2. BD ( 1) C 1 - C 3 / 86. BD*( 1) C 2 - H 9 2.11 1.00 0.041 2. BD ( 1) C 1 - C 3 / 92. BD*( 1) C 10 - H 12 2.26 1.01 0.043 3. BD ( 1) C 1 - C 10 / 87. BD*( 1) C 3 - H 4 0.57 1.09 0.022 4. BD ( 1) C 1 - H 14 / 20. LP*( 1) C 3 8.45 0.42 0.058 4. BD ( 1) C 1 - H 14 / 66. RY*( 1) C 10 0.70 1.38 0.028 4. BD ( 1) C 1 - H 14 / 85. BD*( 1) C 2 - C 5 1.04 0.93 0.028 4. BD ( 1) C 1 - H 14 / 91. BD*( 1) C 10 - H 11 1.35 1.00 0.033 5. BD ( 1) C 2 - C 3 / 20. LP*( 1) C 3 5.78 0.43 0.049 5. BD ( 1) C 2 - C 3 / 23. RY*( 3) C 1 0.56 1.49 0.026 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 5 0.56 1.38 0.025 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 5 0.55 1.52 0.026 5. BD ( 1) C 2 - C 3 / 82. BD*( 1) C 1 - C 10 0.86 0.94 0.025 5. BD ( 1) C 2 - C 3 / 83. BD*( 1) C 1 - H 14 2.11 1.00 0.041 5. BD ( 1) C 2 - C 3 / 85. BD*( 1) C 2 - C 5 0.55 0.94 0.020 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 5 - H 7 2.26 1.01 0.043 6. BD ( 1) C 2 - C 5 / 87. BD*( 1) C 3 - H 4 0.57 1.09 0.022 7. BD ( 1) C 2 - H 9 / 20. LP*( 1) C 3 8.45 0.42 0.058 7. BD ( 1) C 2 - H 9 / 52. RY*( 1) C 5 0.70 1.38 0.028 7. BD ( 1) C 2 - H 9 / 82. BD*( 1) C 1 - C 10 1.04 0.93 0.028 7. BD ( 1) C 2 - H 9 / 90. BD*( 1) C 5 - H 8 1.35 1.00 0.033 8. BD ( 1) C 3 - H 4 / 21. RY*( 1) C 1 0.68 1.76 0.031 8. BD ( 1) C 3 - H 4 / 31. RY*( 1) C 2 0.68 1.76 0.031 8. BD ( 1) C 3 - H 4 / 81. BD*( 1) C 1 - C 3 0.70 0.79 0.021 8. BD ( 1) C 3 - H 4 / 82. BD*( 1) C 1 - C 10 0.86 0.98 0.026 8. BD ( 1) C 3 - H 4 / 84. BD*( 1) C 2 - C 3 0.70 0.79 0.021 8. BD ( 1) C 3 - H 4 / 85. BD*( 1) C 2 - C 5 0.86 0.98 0.026 9. BD ( 1) C 5 - H 6 / 20. LP*( 1) C 3 0.58 0.34 0.014 9. BD ( 1) C 5 - H 6 / 80. BD*( 1) C 1 - C 2 4.95 0.67 0.052 10. BD ( 1) C 5 - H 7 / 34. RY*( 4) C 2 0.72 1.65 0.031 10. BD ( 1) C 5 - H 7 / 84. BD*( 1) C 2 - C 3 3.60 0.67 0.044 11. BD ( 1) C 5 - H 8 / 84. BD*( 1) C 2 - C 3 0.82 0.68 0.021 11. BD ( 1) C 5 - H 8 / 86. BD*( 1) C 2 - H 9 3.25 0.92 0.049 12. BD ( 1) C 10 - H 11 / 81. BD*( 1) C 1 - C 3 0.82 0.68 0.021 12. BD ( 1) C 10 - H 11 / 83. BD*( 1) C 1 - H 14 3.25 0.92 0.049 13. BD ( 1) C 10 - H 12 / 24. RY*( 4) C 1 0.72 1.65 0.031 13. BD ( 1) C 10 - H 12 / 81. BD*( 1) C 1 - C 3 3.60 0.67 0.044 14. BD ( 1) C 10 - H 13 / 20. LP*( 1) C 3 0.58 0.34 0.014 14. BD ( 1) C 10 - H 13 / 80. BD*( 1) C 1 - C 2 4.95 0.67 0.052 15. CR ( 1) C 1 / 20. LP*( 1) C 3 2.69 10.02 0.162 15. CR ( 1) C 1 / 32. RY*( 2) C 2 0.53 11.16 0.069 15. CR ( 1) C 1 / 68. RY*( 3) C 10 1.48 10.84 0.113 15. CR ( 1) C 1 / 79. RY*( 1) H 14 0.62 10.74 0.073 16. CR ( 1) C 2 / 20. LP*( 1) C 3 2.69 10.02 0.162 16. CR ( 1) C 2 / 22. RY*( 2) C 1 0.53 11.16 0.069 16. CR ( 1) C 2 / 54. RY*( 3) C 5 1.48 10.84 0.113 16. CR ( 1) C 2 / 65. RY*( 1) H 9 0.62 10.74 0.073 17. CR ( 1) C 3 / 20. LP*( 1) C 3 0.61 10.08 0.077 17. CR ( 1) C 3 / 22. RY*( 2) C 1 0.73 11.21 0.081 17. CR ( 1) C 3 / 32. RY*( 2) C 2 0.73 11.21 0.081 17. CR ( 1) C 3 / 51. RY*( 1) H 4 0.73 10.78 0.079 18. CR ( 1) C 5 / 33. RY*( 3) C 2 1.11 10.99 0.099 18. CR ( 1) C 5 / 62. RY*( 1) H 6 0.55 10.74 0.069 19. CR ( 1) C 10 / 23. RY*( 3) C 1 1.11 10.99 0.099 19. CR ( 1) C 10 / 78. RY*( 1) H 13 0.55 10.74 0.069 20. LP*( 1) C 3 / 22. RY*( 2) C 1 0.62 1.14 0.055 20. LP*( 1) C 3 / 32. RY*( 2) C 2 0.62 1.14 0.055 20. LP*( 1) C 3 / 42. RY*( 2) C 3 1.55 0.80 0.073 20. LP*( 1) C 3 / 44. RY*( 4) C 3 3.06 1.22 0.127 20. LP*( 1) C 3 / 49. RY*( 9) C 3 0.59 2.36 0.077 20. LP*( 1) C 3 / 81. BD*( 1) C 1 - C 3 12.94 0.33 0.131 20. LP*( 1) C 3 / 82. BD*( 1) C 1 - C 10 1.31 0.51 0.053 20. LP*( 1) C 3 / 84. BD*( 1) C 2 - C 3 12.94 0.33 0.131 20. LP*( 1) C 3 / 85. BD*( 1) C 2 - C 5 1.31 0.51 0.053 20. LP*( 1) C 3 / 87. BD*( 1) C 3 - H 4 1.55 0.58 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H9) 1. BD ( 1) C 1 - C 2 1.70797 -0.70780 20(v),87(v),81(g),84(g) 44(v),88(v),93(v),52(v) 66(v),41(v) 2. BD ( 1) C 1 - C 3 1.98418 -0.75624 20(g),92(v),86(v),85(v) 33(v),66(v),67(v),82(g) 3. BD ( 1) C 1 - C 10 1.96920 -0.83609 87(v) 4. BD ( 1) C 1 - H 14 1.97968 -0.74954 20(v),91(v),85(v),66(v) 5. BD ( 1) C 2 - C 3 1.98418 -0.75624 20(g),89(v),83(v),82(v) 23(v),52(v),53(v),85(g) 6. BD ( 1) C 2 - C 5 1.96920 -0.83609 87(v) 7. BD ( 1) C 2 - H 9 1.97968 -0.74954 20(v),90(v),82(v),52(v) 8. BD ( 1) C 3 - H 4 1.99126 -0.79475 82(v),85(v),81(g),84(g) 21(v),31(v) 9. BD ( 1) C 5 - H 6 1.95292 -0.67437 80(v),20(r) 10. BD ( 1) C 5 - H 7 1.97999 -0.67241 84(v),34(v),20(r) 11. BD ( 1) C 5 - H 8 1.98839 -0.68282 86(v),84(v) 12. BD ( 1) C 10 - H 11 1.98839 -0.68282 83(v),81(v) 13. BD ( 1) C 10 - H 12 1.97999 -0.67241 81(v),24(v),20(r) 14. BD ( 1) C 10 - H 13 1.95292 -0.67437 80(v),20(r) 15. CR ( 1) C 1 1.99927 -10.34917 20(v),68(v),79(v),32(v) 16. CR ( 1) C 2 1.99927 -10.34917 20(v),54(v),65(v),22(v) 17. CR ( 1) C 3 1.99891 -10.40833 20(g),51(v),22(v),32(v) 18. CR ( 1) C 5 1.99934 -10.25766 33(v),62(v) 19. CR ( 1) C 10 1.99934 -10.25766 23(v),78(v) 20. LP*( 1) C 3 0.36868 -0.32971 81(g),84(g),44(g),42(g) 87(g),82(v),85(v),22(v) 32(v),49(g) 21. RY*( 1) C 1 0.00237 0.96673 22. RY*( 2) C 1 0.00178 0.80643 23. RY*( 3) C 1 0.00127 0.73092 24. RY*( 4) C 1 0.00102 0.97926 25. RY*( 5) C 1 0.00037 1.84570 26. RY*( 6) C 1 0.00015 1.45138 27. RY*( 7) C 1 0.00013 1.68093 28. RY*( 8) C 1 0.00004 1.73072 29. RY*( 9) C 1 0.00000 1.77351 30. RY*( 10) C 1 0.00000 3.83289 31. RY*( 1) C 2 0.00237 0.96673 32. RY*( 2) C 2 0.00178 0.80643 33. RY*( 3) C 2 0.00127 0.73092 34. RY*( 4) C 2 0.00102 0.97926 35. RY*( 5) C 2 0.00037 1.84570 36. RY*( 6) C 2 0.00015 1.45138 37. RY*( 7) C 2 0.00013 1.68093 38. RY*( 8) C 2 0.00004 1.73072 39. RY*( 9) C 2 0.00000 1.77351 40. RY*( 10) C 2 0.00000 3.83289 41. RY*( 1) C 3 0.00378 0.66017 42. RY*( 2) C 3 0.00089 0.47063 43. RY*( 3) C 3 0.00053 0.58465 44. RY*( 4) C 3 0.00015 0.89298 45. RY*( 5) C 3 0.00011 1.48993 46. RY*( 6) C 3 0.00007 1.49856 47. RY*( 7) C 3 0.00003 1.85250 48. RY*( 8) C 3 0.00001 1.63382 49. RY*( 9) C 3 0.00001 2.02635 50. RY*( 10) C 3 0.00000 3.65643 51. RY*( 1) H 4 0.00054 0.37176 52. RY*( 1) C 5 0.00320 0.62575 53. RY*( 2) C 5 0.00145 0.76300 54. RY*( 3) C 5 0.00050 0.48650 55. RY*( 4) C 5 0.00010 1.49208 56. RY*( 5) C 5 0.00004 2.01200 57. RY*( 6) C 5 0.00000 3.58808 58. RY*( 7) C 5 0.00000 1.72790 59. RY*( 8) C 5 0.00000 1.55948 60. RY*( 9) C 5 0.00000 1.85222 61. RY*( 10) C 5 0.00000 1.66694 62. RY*( 1) H 6 0.00051 0.48250 63. RY*( 1) H 7 0.00072 0.50496 64. RY*( 1) H 8 0.00064 0.51850 65. RY*( 1) H 9 0.00097 0.39577 66. RY*( 1) C 10 0.00320 0.62575 67. RY*( 2) C 10 0.00145 0.76300 68. RY*( 3) C 10 0.00050 0.48650 69. RY*( 4) C 10 0.00010 1.49208 70. RY*( 5) C 10 0.00004 2.01200 71. RY*( 6) C 10 0.00000 3.58808 72. RY*( 7) C 10 0.00000 1.72790 73. RY*( 8) C 10 0.00000 1.55948 74. RY*( 9) C 10 0.00000 1.85222 75. RY*( 10) C 10 0.00000 1.66694 76. RY*( 1) H 11 0.00064 0.51850 77. RY*( 1) H 12 0.00072 0.50496 78. RY*( 1) H 13 0.00051 0.48250 79. RY*( 1) H 14 0.00097 0.39577 80. BD*( 1) C 1 - C 2 0.03644 -0.00552 81. BD*( 1) C 1 - C 3 0.02628 -0.00025 82. BD*( 1) C 1 - C 10 0.00758 0.18321 83. BD*( 1) C 1 - H 14 0.01725 0.24210 84. BD*( 1) C 2 - C 3 0.02628 -0.00025 85. BD*( 1) C 2 - C 5 0.00758 0.18321 86. BD*( 1) C 2 - H 9 0.01725 0.24210 87. BD*( 1) C 3 - H 4 0.01877 0.25091 88. BD*( 1) C 5 - H 6 0.00425 0.25968 89. BD*( 1) C 5 - H 7 0.00798 0.25365 90. BD*( 1) C 5 - H 8 0.00432 0.24849 91. BD*( 1) C 10 - H 11 0.00432 0.24849 92. BD*( 1) C 10 - H 12 0.00798 0.25365 93. BD*( 1) C 10 - H 13 0.00425 0.25968 ------------------------------- Total Lewis 37.40408 ( 98.4318%) Valence non-Lewis 0.55922 ( 1.4716%) Rydberg non-Lewis 0.03670 ( 0.0966%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C5H9(1+)\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C5H9(+1)\\1,1\C\C,1,1.675144079\C,1,1.56691896,2,57.68766095\H,3,1 .090751683,1,122.5957874,2,-113.8547402,0\C,2,1.5189969,1,117.1519388, 3,-106.1393236,0\H,5,1.113552339,2,109.9786625,1,174.1968325,0\H,5,1.1 13505711,2,110.021508,1,-66.97644721,0\H,5,1.113522081,2,112.6598976,1 ,54.52272604,0\H,2,1.115118929,1,112.8464366,3,106.5282054,0\C,1,1.518 9969,2,117.1519388,3,106.1393236,0\H,10,1.113522081,1,112.6598976,2,-5 4.52272604,0\H,10,1.113505711,1,110.021508,2,66.97644721,0\H,10,1.1135 52339,1,109.9786625,2,-174.1968325,0\H,1,1.115118929,2,112.8464366,3,- 106.5282054,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-195.5150103\RMS D=4.794e-09\Dipole=0.4423626,0.6423037,0.\Quadrupole=-0.9455434,-0.075 3613,1.0209047,1.6114727,0.,0.\PG=CS [SG(C1H1),X(C4H8)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 28.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:03:42 2019.