Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/115084/Gau-24261.inp" -scrdir="/scratch/webmo-13362/115084/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24262. 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 27-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------- C4H10 eclipsed butane C2v ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53306 B2 1.55152 B3 1.53306 B4 1.09638 B5 1.09724 B6 1.09698 B7 1.09749 B8 1.09862 B9 1.09862 B10 1.09749 B11 1.09638 B12 1.09724 B13 1.09698 A1 113.54635 A2 113.54635 A3 111.57819 A4 111.09246 A5 111.13963 A6 110.01874 A7 109.39771 A8 108.91253 A9 109.01343 A10 111.57819 A11 111.09246 A12 111.13963 D1 118.68037 D2 -179.13293 D3 -58.95261 D4 60.64778 D5 -118.8398 D6 -3.20904 D7 122.15887 D8 -123.03365 D9 -179.13293 D10 -58.95261 D11 60.64778 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 1.533064 3 6 0 1.422337 0.000000 2.152883 4 6 0 1.714335 1.232987 3.015881 5 1 0 2.731356 1.207398 3.424620 6 1 0 1.612776 2.156540 2.432203 7 1 0 1.017226 1.298943 3.860308 8 1 0 1.568049 -0.903287 2.758960 9 1 0 2.170162 -0.058009 1.350159 10 1 0 -0.553194 0.879857 1.889155 11 1 0 -0.565637 -0.869885 1.890616 12 1 0 -1.019427 0.015428 -0.403217 13 1 0 0.527985 0.877071 -0.394869 14 1 0 0.501529 -0.891809 -0.395618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533064 0.000000 3 C 2.580300 1.551521 0.000000 4 C 3.681676 2.580300 1.533064 0.000000 5 H 4.543802 3.534982 2.188300 1.096382 0.000000 6 H 3.628680 2.839042 2.182876 1.097243 1.771153 7 H 4.198093 2.852730 2.183271 1.096982 1.771002 8 H 3.299480 2.185755 1.097492 2.156635 2.500275 9 H 2.556541 2.178629 1.098623 2.156172 2.493909 10 H 2.156172 1.098623 2.178629 2.556541 3.640495 11 H 2.156635 1.097492 2.185755 3.299480 4.187892 12 H 1.096382 2.188300 3.534982 4.543802 5.490128 13 H 1.097243 2.182876 2.839042 3.628680 4.421816 14 H 1.096982 2.183271 2.852730 4.198093 4.896225 6 7 8 9 10 6 H 0.000000 7 H 1.769078 0.000000 8 H 3.077549 2.523131 0.000000 9 H 2.526999 3.077569 1.749787 0.000000 10 H 2.572206 2.554858 2.904451 2.930320 0.000000 11 H 3.768030 3.330009 2.303856 2.904451 1.749787 12 H 4.421816 4.896225 4.187892 3.640495 2.493909 13 H 3.287271 4.303937 3.768030 2.572206 2.526999 14 H 4.303937 4.814379 3.330009 2.554858 3.077569 11 12 13 14 11 H 0.000000 12 H 2.500275 0.000000 13 H 3.077549 1.771153 0.000000 14 H 2.523131 1.771002 1.769078 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378356 -1.801536 -0.336806 2 6 0 -0.378356 -0.677238 0.379872 3 6 0 0.378356 0.677238 0.379872 4 6 0 -0.378356 1.801536 -0.336806 5 1 0 0.191117 2.738403 -0.330900 6 1 0 -0.577276 1.538925 -1.383424 7 1 0 -1.345344 1.996149 0.143224 8 1 0 0.590185 0.989252 1.410534 9 1 0 1.359112 0.547274 -0.097830 10 1 0 -1.359112 -0.547274 -0.097830 11 1 0 -0.590185 -0.989252 1.410534 12 1 0 -0.191117 -2.738403 -0.330900 13 1 0 0.577276 -1.538925 -1.383424 14 1 0 1.345344 -1.996149 0.143224 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8919154 3.7411309 3.7296723 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3455053548 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 80 RedAO= T EigKep= 3.68D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. 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) = -158.452702019 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17574 -10.17556 -10.17019 -10.17019 -0.78459 Alpha occ. eigenvalues -- -0.71726 -0.62688 -0.57040 -0.45534 -0.43209 Alpha occ. eigenvalues -- -0.41722 -0.39264 -0.36008 -0.35998 -0.32439 Alpha occ. eigenvalues -- -0.31612 -0.31398 Alpha virt. eigenvalues -- 0.09470 0.12710 0.13712 0.14493 0.16495 Alpha virt. eigenvalues -- 0.17314 0.17746 0.18180 0.19241 0.19580 Alpha virt. eigenvalues -- 0.24791 0.27681 0.28885 0.51835 0.52052 Alpha virt. eigenvalues -- 0.53327 0.57360 0.59256 0.60574 0.63595 Alpha virt. eigenvalues -- 0.67326 0.67992 0.72648 0.81533 0.84169 Alpha virt. eigenvalues -- 0.87879 0.88084 0.88359 0.90602 0.90841 Alpha virt. eigenvalues -- 0.94237 0.95958 0.96966 0.98760 0.99215 Alpha virt. eigenvalues -- 1.02254 1.20611 1.42117 1.47047 1.51486 Alpha virt. eigenvalues -- 1.64747 1.68064 1.76148 1.88069 1.90261 Alpha virt. eigenvalues -- 1.95791 1.98553 2.01504 2.11102 2.14166 Alpha virt. eigenvalues -- 2.26045 2.29678 2.30718 2.37394 2.38967 Alpha virt. eigenvalues -- 2.42829 2.55053 2.66063 2.70506 4.11753 Alpha virt. eigenvalues -- 4.21762 4.38339 4.52389 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17574 -10.17556 -10.17019 -10.17019 -0.78459 1 1 C 1S 0.01278 0.01415 0.70200 0.70195 -0.08464 2 2S 0.00031 0.00062 0.03532 0.03523 0.15893 3 2PX 0.00007 0.00004 0.00001 0.00003 -0.01887 4 2PY -0.00013 0.00008 0.00002 -0.00001 0.03857 5 2PZ -0.00006 0.00000 -0.00003 0.00000 0.02030 6 3S 0.00371 0.00314 -0.01236 -0.01168 0.13134 7 3PX -0.00078 -0.00082 0.00028 0.00023 -0.00219 8 3PY 0.00146 0.00105 -0.00078 -0.00035 0.00779 9 3PZ 0.00086 0.00064 -0.00025 -0.00031 0.00342 10 4XX -0.00033 -0.00024 -0.00640 -0.00649 -0.00035 11 4YY -0.00034 -0.00028 -0.00646 -0.00647 0.00250 12 4ZZ -0.00030 -0.00019 -0.00644 -0.00646 -0.00030 13 4XY 0.00010 0.00008 0.00005 0.00003 -0.00262 14 4XZ 0.00005 0.00011 0.00003 0.00002 -0.00153 15 4YZ -0.00008 -0.00010 -0.00002 -0.00004 0.00264 16 2 C 1S 0.70198 0.70216 -0.01301 -0.01425 -0.12538 17 2S 0.03514 0.03564 -0.00094 -0.00070 0.23797 18 2PX 0.00000 0.00005 -0.00011 -0.00004 0.02872 19 2PY -0.00007 0.00000 -0.00002 0.00013 0.01874 20 2PZ -0.00001 -0.00003 0.00008 0.00004 -0.01409 21 3S -0.01033 -0.01770 0.00343 0.00250 0.18593 22 3PX -0.00039 -0.00132 0.00106 0.00045 0.00139 23 3PY 0.00157 -0.00169 -0.00116 -0.00140 0.00465 24 3PZ 0.00038 0.00051 -0.00082 -0.00065 -0.00108 25 4XX -0.00648 -0.00611 -0.00005 0.00003 -0.00074 26 4YY -0.00661 -0.00608 -0.00012 -0.00007 0.00285 27 4ZZ -0.00634 -0.00612 -0.00009 0.00009 -0.00192 28 4XY -0.00012 0.00008 0.00008 0.00007 0.00142 29 4XZ 0.00004 0.00004 0.00009 0.00003 -0.00049 30 4YZ -0.00006 -0.00002 -0.00010 -0.00007 0.00037 31 3 C 1S 0.70198 -0.70216 -0.01301 0.01425 -0.12538 32 2S 0.03514 -0.03564 -0.00094 0.00070 0.23797 33 2PX 0.00000 0.00005 0.00011 -0.00004 -0.02872 34 2PY 0.00007 0.00000 0.00002 0.00013 -0.01874 35 2PZ -0.00001 0.00003 0.00008 -0.00004 -0.01409 36 3S -0.01033 0.01770 0.00343 -0.00250 0.18593 37 3PX 0.00039 -0.00132 -0.00106 0.00045 -0.00139 38 3PY -0.00157 -0.00169 0.00116 -0.00140 -0.00465 39 3PZ 0.00038 -0.00051 -0.00082 0.00065 -0.00108 40 4XX -0.00648 0.00611 -0.00005 -0.00003 -0.00074 41 4YY -0.00661 0.00608 -0.00012 0.00007 0.00285 42 4ZZ -0.00634 0.00612 -0.00009 -0.00009 -0.00192 43 4XY -0.00012 -0.00008 0.00008 -0.00007 0.00142 44 4XZ -0.00004 0.00004 -0.00009 0.00003 0.00049 45 4YZ 0.00006 -0.00002 0.00010 -0.00007 -0.00037 46 4 C 1S 0.01278 -0.01415 0.70200 -0.70195 -0.08464 47 2S 0.00031 -0.00062 0.03532 -0.03523 0.15893 48 2PX -0.00007 0.00004 -0.00001 0.00003 0.01887 49 2PY 0.00013 0.00008 -0.00002 -0.00001 -0.03857 50 2PZ -0.00006 0.00000 -0.00003 0.00000 0.02030 51 3S 0.00371 -0.00314 -0.01236 0.01168 0.13134 52 3PX 0.00078 -0.00082 -0.00028 0.00023 0.00219 53 3PY -0.00146 0.00105 0.00078 -0.00035 -0.00779 54 3PZ 0.00086 -0.00064 -0.00025 0.00031 0.00342 55 4XX -0.00033 0.00024 -0.00640 0.00649 -0.00035 56 4YY -0.00034 0.00028 -0.00646 0.00647 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1.20611 1.42117 1 1 C 1S -0.02479 0.00454 -0.02786 -0.08876 -0.03841 2 2S 0.57103 -0.45766 -1.02712 -1.30081 -0.38593 3 2PX 0.07209 -0.06138 -0.01716 0.01499 -0.03350 4 2PY -0.22554 0.22479 0.05774 -0.12829 0.02260 5 2PZ -0.09521 0.00369 -0.00231 -0.04534 -0.02307 6 3S -1.62146 1.28442 2.06602 3.67422 1.59400 7 3PX 0.07970 -0.40790 0.28070 -0.14053 -0.34982 8 3PY 0.46808 -0.33249 -0.37273 0.31624 0.25305 9 3PZ -0.17778 -0.45938 -0.28618 0.24858 0.09489 10 4XX 0.02881 0.01761 -0.03547 -0.12911 -0.13183 11 4YY 0.01777 -0.09151 -0.07794 -0.01773 -0.07361 12 4ZZ -0.00095 0.02100 -0.06560 -0.06498 0.15378 13 4XY 0.03307 0.02475 0.05125 -0.03696 0.11398 14 4XZ 0.00917 0.09152 0.02782 0.01855 0.13763 15 4YZ 0.05189 0.08218 -0.00892 -0.05608 0.27200 16 2 C 1S 0.00434 -0.00639 -0.03907 -0.01040 0.02788 17 2S -0.63505 -0.05761 -0.97420 -0.41369 0.47757 18 2PX 0.23620 0.04788 -0.03846 -0.05959 0.00939 19 2PY 0.14816 0.03365 0.03689 -0.08292 0.04431 20 2PZ -0.04866 -0.03340 -0.01006 0.03472 0.02818 21 3S 1.66210 0.30807 1.86565 0.52739 -1.37704 22 3PX -0.31649 0.11295 -0.23952 -0.03297 -0.30907 23 3PY -0.52936 0.06461 -0.26910 1.25355 0.47690 24 3PZ 0.14740 0.88091 0.16749 0.42728 0.17251 25 4XX 0.02208 0.13201 -0.05010 0.01321 0.22833 26 4YY -0.07034 -0.03137 -0.08477 -0.09661 0.06123 27 4ZZ -0.03582 -0.11579 -0.05414 0.02008 -0.23544 28 4XY -0.04451 -0.01169 -0.00413 0.07609 -0.12776 29 4XZ 0.07289 0.06817 0.03057 -0.04116 -0.16440 30 4YZ -0.00198 -0.00231 -0.02980 0.01204 -0.33196 31 3 C 1S 0.00434 0.00639 -0.03907 0.01040 0.02788 32 2S -0.63505 0.05761 -0.97420 0.41369 0.47757 33 2PX -0.23620 0.04788 0.03846 -0.05959 -0.00939 34 2PY -0.14816 0.03365 -0.03689 -0.08292 -0.04431 35 2PZ -0.04866 0.03340 -0.01006 -0.03472 0.02818 36 3S 1.66210 -0.30807 1.86565 -0.52739 -1.37704 37 3PX 0.31649 0.11295 0.23952 -0.03297 0.30907 38 3PY 0.52936 0.06461 0.26910 1.25355 -0.47690 39 3PZ 0.14740 -0.88091 0.16749 -0.42728 0.17251 40 4XX 0.02208 -0.13201 -0.05010 -0.01321 0.22833 41 4YY -0.07034 0.03137 -0.08477 0.09661 0.06123 42 4ZZ -0.03582 0.11579 -0.05414 -0.02008 -0.23544 43 4XY -0.04451 0.01169 -0.00413 -0.07609 -0.12776 44 4XZ -0.07289 0.06817 -0.03057 -0.04116 0.16440 45 4YZ 0.00198 -0.00231 0.02980 0.01204 0.33196 46 4 C 1S -0.02479 -0.00454 -0.02786 0.08876 -0.03841 47 2S 0.57103 0.45766 -1.02712 1.30081 -0.38593 48 2PX -0.07209 -0.06138 0.01716 0.01499 0.03350 49 2PY 0.22554 0.22479 -0.05774 -0.12829 -0.02260 50 2PZ -0.09521 -0.00369 -0.00231 0.04534 -0.02307 51 3S -1.62146 -1.28442 2.06602 -3.67422 1.59400 52 3PX -0.07970 -0.40790 -0.28070 -0.14053 0.34982 53 3PY -0.46808 -0.33249 0.37273 0.31624 -0.25305 54 3PZ -0.17778 0.45938 -0.28618 -0.24858 0.09489 55 4XX 0.02881 -0.01761 -0.03547 0.12911 -0.13183 56 4YY 0.01777 0.09151 -0.07794 0.01773 -0.07361 57 4ZZ -0.00095 -0.02100 -0.06560 0.06498 0.15378 58 4XY 0.03307 -0.02475 0.05125 0.03696 0.11398 59 4XZ -0.00917 0.09152 -0.02782 0.01855 -0.13763 60 4YZ -0.05189 0.08218 0.00892 -0.05608 -0.27200 61 5 H 1S -0.16084 0.02035 0.00357 0.34357 -0.18202 62 2S 0.60304 0.49362 -0.67942 0.37860 -0.16470 63 6 H 1S -0.39659 0.04939 -0.10665 0.27531 -0.20721 64 2S 0.48957 0.34709 -0.52102 0.54587 -0.08601 65 7 H 1S -0.23301 -0.48313 0.00317 0.38063 -0.00204 66 2S 0.57019 0.42550 -0.64681 0.45599 -0.10086 67 8 H 1S 0.06771 0.44573 -0.16972 0.01648 0.04730 68 2S -0.49090 -0.06105 -0.52785 0.24892 0.21010 69 9 H 1S 0.48561 -0.42509 -0.11204 0.05723 0.05797 70 2S -1.02636 0.42946 -0.50835 0.04200 -0.00591 71 10 H 1S 0.48561 0.42509 -0.11204 -0.05723 0.05797 72 2S -1.02636 -0.42946 -0.50835 -0.04200 -0.00591 73 11 H 1S 0.06771 -0.44573 -0.16972 -0.01648 0.04730 74 2S -0.49090 0.06105 -0.52785 -0.24892 0.21010 75 12 H 1S -0.16084 -0.02035 0.00357 -0.34357 -0.18202 76 2S 0.60304 -0.49362 -0.67942 -0.37860 -0.16470 77 13 H 1S -0.39659 -0.04939 -0.10665 -0.27531 -0.20721 78 2S 0.48957 -0.34709 -0.52102 -0.54587 -0.08601 79 14 H 1S -0.23301 0.48313 0.00317 -0.38063 -0.00204 80 2S 0.57019 -0.42550 -0.64681 -0.45599 -0.10086 56 57 58 59 60 V V V V V Eigenvalues -- 1.47047 1.51486 1.64747 1.68064 1.76148 1 1 C 1S -0.00819 -0.09144 0.05379 -0.01499 0.00179 2 2S -0.30971 -1.06462 0.45012 -0.37728 0.14949 3 2PX 0.00577 0.03298 -0.00110 -0.04480 0.05776 4 2PY -0.09360 -0.01653 -0.17198 -0.18508 0.05081 5 2PZ -0.07148 0.00990 -0.05019 0.02223 0.06558 6 3S 0.56698 3.96873 -2.68170 0.68860 -0.25725 7 3PX 0.18489 -0.44359 0.70490 0.23653 -0.31172 8 3PY 0.30128 0.80727 -0.45370 0.46520 -0.13271 9 3PZ -0.03565 0.55127 -0.36889 -0.09222 -0.27580 10 4XX 0.20570 0.13789 -0.04781 -0.31456 0.37179 11 4YY -0.25191 -0.11919 -0.00239 0.36995 -0.11271 12 4ZZ 0.03308 -0.12036 0.08395 -0.05556 -0.26179 13 4XY 0.10879 -0.01623 0.02505 -0.11608 -0.10281 14 4XZ -0.17858 -0.12104 0.14709 0.32003 -0.27652 15 4YZ 0.11696 -0.04065 -0.00641 -0.07039 -0.34186 16 2 C 1S -0.01729 0.07681 -0.14880 0.00169 -0.04014 17 2S -0.23348 0.96503 -1.71143 0.34700 -0.28155 18 2PX 0.05737 0.11106 -0.00813 0.01644 -0.00127 19 2PY -0.00577 0.07991 0.05727 0.22201 0.04560 20 2PZ -0.00851 -0.05334 0.03713 -0.02540 -0.08603 21 3S 0.61434 -3.10056 6.55628 -0.42363 1.59383 22 3PX 0.08558 -0.79995 0.66114 0.00617 0.56447 23 3PY 0.34923 1.12456 0.44085 -0.45104 0.55753 24 3PZ -0.00210 0.42718 -0.57840 0.21840 0.89315 25 4XX -0.34060 -0.05610 -0.01711 0.20324 -0.01851 26 4YY 0.32536 0.09596 -0.01332 -0.30286 -0.10141 27 4ZZ -0.01659 0.05657 -0.07141 0.10387 0.09723 28 4XY -0.19909 0.09703 0.01739 0.00712 0.21811 29 4XZ 0.26943 0.15234 0.01834 -0.05735 0.14191 30 4YZ -0.12996 0.08017 -0.02742 0.20125 0.22228 31 3 C 1S 0.01729 0.07681 0.14880 0.00169 0.04014 32 2S 0.23348 0.96503 1.71143 0.34700 0.28155 33 2PX 0.05737 -0.11106 -0.00813 -0.01644 -0.00127 34 2PY -0.00577 -0.07991 0.05727 -0.22201 0.04560 35 2PZ 0.00851 -0.05334 -0.03713 -0.02540 0.08603 36 3S -0.61434 -3.10056 -6.55628 -0.42363 -1.59383 37 3PX 0.08558 0.79995 0.66114 -0.00617 0.56447 38 3PY 0.34923 -1.12456 0.44085 0.45104 0.55753 39 3PZ 0.00210 0.42718 0.57840 0.21840 -0.89315 40 4XX 0.34060 -0.05610 0.01711 0.20324 0.01851 41 4YY -0.32536 0.09596 0.01332 -0.30286 0.10141 42 4ZZ 0.01659 0.05657 0.07141 0.10387 -0.09723 43 4XY 0.19909 0.09703 -0.01739 0.00712 -0.21811 44 4XZ 0.26943 -0.15234 0.01834 0.05735 0.14191 45 4YZ -0.12996 -0.08017 -0.02742 -0.20125 0.22228 46 4 C 1S 0.00819 -0.09144 -0.05379 -0.01499 -0.00179 47 2S 0.30971 -1.06462 -0.45012 -0.37728 -0.14949 48 2PX 0.00577 -0.03298 -0.00110 0.04480 0.05776 49 2PY -0.09360 0.01653 -0.17198 0.18508 0.05081 50 2PZ 0.07148 0.00990 0.05019 0.02223 -0.06558 51 3S -0.56698 3.96873 2.68170 0.68860 0.25725 52 3PX 0.18489 0.44359 0.70490 -0.23653 -0.31172 53 3PY 0.30128 -0.80727 -0.45370 -0.46520 -0.13271 54 3PZ 0.03565 0.55127 0.36889 -0.09222 0.27580 55 4XX -0.20570 0.13789 0.04781 -0.31456 -0.37179 56 4YY 0.25191 -0.11919 0.00239 0.36995 0.11271 57 4ZZ -0.03308 -0.12036 -0.08395 -0.05556 0.26179 58 4XY -0.10879 -0.01623 -0.02505 -0.11608 0.10281 59 4XZ -0.17858 0.12104 0.14709 -0.32003 -0.27652 60 4YZ 0.11696 0.04065 -0.00641 0.07039 -0.34186 61 5 H 1S -0.05858 -0.27760 -0.23389 -0.08028 -0.01746 62 2S -0.10551 -0.26017 -0.38185 0.15798 0.05394 63 6 H 1S 0.15454 -0.32420 -0.13609 -0.01686 -0.02662 64 2S 0.14211 -0.23781 -0.12006 -0.21660 0.03809 65 7 H 1S 0.04918 -0.37893 -0.12026 -0.10023 0.03647 66 2S 0.16848 -0.34400 0.01181 -0.15648 -0.24135 67 8 H 1S -0.01538 0.34095 0.48712 -0.05281 0.28704 68 2S 0.04080 0.21729 0.39451 -0.03280 0.32560 69 9 H 1S 0.01545 0.28503 0.57537 0.01793 -0.01839 70 2S 0.00878 -0.11758 0.65057 0.07420 -0.13849 71 10 H 1S -0.01545 0.28503 -0.57537 0.01793 0.01839 72 2S -0.00878 -0.11758 -0.65057 0.07420 0.13849 73 11 H 1S 0.01538 0.34095 -0.48712 -0.05281 -0.28704 74 2S -0.04080 0.21729 -0.39451 -0.03280 -0.32560 75 12 H 1S 0.05858 -0.27760 0.23389 -0.08028 0.01746 76 2S 0.10551 -0.26017 0.38185 0.15798 -0.05394 77 13 H 1S -0.15454 -0.32420 0.13609 -0.01686 0.02662 78 2S -0.14211 -0.23781 0.12006 -0.21660 -0.03809 79 14 H 1S -0.04918 -0.37893 0.12026 -0.10023 -0.03647 80 2S -0.16848 -0.34400 -0.01181 -0.15648 0.24135 61 62 63 64 65 V V V V V Eigenvalues -- 1.88069 1.90261 1.95791 1.98553 2.01504 1 1 C 1S -0.01610 0.02521 0.01435 -0.00197 0.01126 2 2S 0.17704 -0.10186 -0.12697 -0.19184 -0.09228 3 2PX -0.06203 0.09266 0.04860 0.02121 0.03922 4 2PY 0.08406 -0.08555 -0.11486 -0.08895 -0.06526 5 2PZ 0.07436 -0.03432 -0.07430 -0.01297 -0.03761 6 3S -0.04773 -0.21774 -0.33596 0.17437 -0.16018 7 3PX -0.01653 -0.19100 0.00152 -0.35064 -0.14571 8 3PY -0.12381 0.16539 -0.21811 0.20128 -0.09125 9 3PZ -0.22140 -0.29088 0.44462 -0.37777 0.16308 10 4XX -0.04726 -0.18879 0.25825 0.03569 -0.03401 11 4YY 0.07143 0.31944 -0.16747 0.24539 0.12135 12 4ZZ -0.02488 -0.12262 -0.09737 -0.28394 -0.08543 13 4XY 0.12641 -0.41703 0.04904 -0.19629 -0.08545 14 4XZ 0.17931 -0.07359 -0.21727 -0.35790 -0.05977 15 4YZ -0.34110 -0.06149 0.43994 -0.30186 0.26121 16 2 C 1S 0.00636 0.01635 -0.01168 0.00802 0.02960 17 2S -0.05167 -0.26590 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-0.08543 58 4XY 0.12641 0.41703 -0.04904 -0.19629 -0.08545 59 4XZ -0.17931 -0.07359 -0.21727 0.35790 0.05977 60 4YZ 0.34110 -0.06149 0.43994 0.30186 -0.26121 61 5 H 1S -0.13654 -0.16293 0.00873 -0.06589 -0.01461 62 2S 0.03637 0.02619 0.01603 -0.01545 -0.02248 63 6 H 1S -0.11876 -0.06390 -0.25305 -0.07728 0.18696 64 2S -0.00653 0.14439 -0.18466 -0.15448 -0.00302 65 7 H 1S -0.05892 -0.18414 -0.03452 0.21370 0.07460 66 2S 0.04431 -0.07945 0.13077 0.11177 0.00734 67 8 H 1S -0.09901 0.10728 -0.19890 -0.10470 0.40505 68 2S -0.06915 0.25936 -0.14789 -0.12359 0.01209 69 9 H 1S 0.19037 -0.32530 0.01852 0.26720 0.15417 70 2S 0.10545 -0.00982 0.22973 0.24162 0.07499 71 10 H 1S 0.19037 0.32530 -0.01852 0.26720 0.15417 72 2S 0.10545 0.00982 -0.22973 0.24162 0.07499 73 11 H 1S -0.09901 -0.10728 0.19890 -0.10470 0.40505 74 2S -0.06915 -0.25936 0.14789 -0.12359 0.01209 75 12 H 1S -0.13654 0.16293 -0.00873 -0.06589 -0.01461 76 2S 0.03637 -0.02619 -0.01603 -0.01545 -0.02248 77 13 H 1S -0.11876 0.06390 0.25305 -0.07728 0.18696 78 2S -0.00653 -0.14439 0.18466 -0.15448 -0.00302 79 14 H 1S -0.05892 0.18414 0.03452 0.21370 0.07460 80 2S 0.04431 0.07945 -0.13077 0.11177 0.00734 66 67 68 69 70 V V V V V Eigenvalues -- 2.11102 2.14166 2.26045 2.29678 2.30718 1 1 C 1S 0.01031 -0.00770 0.01036 -0.00198 -0.01224 2 2S 0.03425 -0.06830 0.12265 0.01935 -0.22038 3 2PX -0.04145 0.04214 -0.04614 0.01041 -0.03439 4 2PY -0.06274 0.04402 0.01794 0.05634 -0.02014 5 2PZ -0.04334 -0.02979 -0.06324 -0.06540 -0.03905 6 3S -0.48105 0.30648 -0.27788 -0.07427 0.58643 7 3PX -0.26658 0.15665 -0.13882 0.13364 -0.10081 8 3PY -0.23763 0.48361 -0.34263 0.21485 0.38983 9 3PZ -0.29146 -0.19590 -0.11716 -0.07417 -0.11812 10 4XX -0.07399 -0.32278 -0.28195 -0.24614 -0.46325 11 4YY 0.18735 -0.04999 0.15587 -0.43201 0.05770 12 4ZZ -0.09253 0.35155 0.13143 0.66391 0.43617 13 4XY 0.20125 -0.43977 0.40613 -0.29551 0.10710 14 4XZ -0.42669 0.09329 -0.27520 -0.26207 -0.33138 15 4YZ -0.23114 -0.18703 -0.20015 -0.09580 0.10445 16 2 C 1S -0.02811 0.01361 -0.01810 -0.00009 0.01477 17 2S -0.28430 -0.05730 0.03782 0.03689 0.07485 18 2PX -0.02116 -0.00751 0.01235 -0.02341 -0.00487 19 2PY 0.03502 0.04948 -0.09061 0.08038 0.06738 20 2PZ -0.00224 -0.04181 -0.11462 0.01660 0.01410 21 3S 1.34280 0.02484 0.18516 -0.15363 -0.35779 22 3PX 0.51036 -0.38037 -0.02556 -0.01712 -0.07244 23 3PY 0.35147 -0.00765 0.11565 -0.00296 0.00513 24 3PZ -0.24775 0.17732 -0.21957 -0.24335 0.30495 25 4XX 0.21067 -0.11547 0.32837 0.12482 -0.34663 26 4YY 0.11637 0.35946 -0.07307 -0.07177 -0.00957 27 4ZZ -0.31096 -0.22485 -0.28528 -0.08665 0.34840 28 4XY -0.07661 -0.11268 -0.11632 0.07356 0.19506 29 4XZ -0.25762 0.25680 0.31803 -0.01677 -0.25379 30 4YZ -0.34468 -0.06449 0.14716 0.05737 0.04583 31 3 C 1S 0.02811 0.01361 -0.01810 0.00009 0.01477 32 2S 0.28430 -0.05730 0.03782 -0.03689 0.07485 33 2PX -0.02116 0.00751 -0.01235 -0.02341 0.00487 34 2PY 0.03502 -0.04948 0.09061 0.08038 -0.06738 35 2PZ 0.00224 -0.04181 -0.11462 -0.01660 0.01410 36 3S 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13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00002 0.00002 0.00000 0.00000 -0.00003 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S -0.00005 0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05070 47 2S -0.01178 0.30126 48 2PX 0.00000 0.00000 0.39464 49 2PY 0.00000 0.00000 0.00000 0.39336 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39522 51 3S -0.03277 0.22666 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10567 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10329 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10638 55 4XX -0.00142 -0.00086 0.00000 0.00000 0.00000 56 4YY -0.00138 -0.00172 0.00000 0.00000 0.00000 57 4ZZ -0.00143 -0.00070 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00168 0.02740 0.02701 0.06972 0.00001 62 2S -0.00071 0.01149 0.01729 0.04549 0.00000 63 6 H 1S -0.00168 0.02726 0.00290 0.00608 0.08706 64 2S -0.00073 0.01188 0.00180 0.00398 0.05601 65 7 H 1S -0.00168 0.02736 0.07421 0.00268 0.01927 66 2S -0.00073 0.01196 0.04752 0.00170 0.01257 67 8 H 1S 0.00000 -0.00014 -0.00008 -0.00005 -0.00037 68 2S 0.00014 -0.00230 -0.00121 -0.00076 -0.00553 69 9 H 1S 0.00000 -0.00014 -0.00035 -0.00016 0.00000 70 2S 0.00014 -0.00225 -0.00498 -0.00231 0.00004 71 10 H 1S 0.00000 -0.00002 0.00000 -0.00006 0.00000 72 2S 0.00004 -0.00082 0.00055 -0.00153 -0.00012 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00011 0.00000 0.00032 0.00002 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00001 0.00000 0.00006 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.27334 52 3PX 0.00000 0.08852 53 3PY 0.00000 0.00000 0.08485 54 3PZ 0.00000 0.00000 0.00000 0.08907 55 4XX -0.00033 0.00000 0.00000 0.00000 0.00118 56 4YY -0.00087 0.00000 0.00000 0.00000 -0.00006 57 4ZZ 0.00013 0.00000 0.00000 0.00000 -0.00013 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.03300 0.01699 0.04588 0.00000 -0.00040 62 2S 0.01020 0.01663 0.04625 0.00000 -0.00078 63 6 H 1S 0.03516 0.00189 0.00406 0.05780 -0.00085 64 2S 0.01442 0.00187 0.00421 0.05763 -0.00214 65 7 H 1S 0.03478 0.04923 0.00183 0.01280 0.00442 66 2S 0.01355 0.04916 0.00173 0.01290 0.00462 67 8 H 1S -0.00261 -0.00106 -0.00060 -0.00262 0.00000 68 2S -0.00820 -0.00294 -0.00142 -0.00986 -0.00014 69 9 H 1S -0.00273 -0.00291 -0.00139 -0.00010 0.00007 70 2S -0.00866 -0.00975 -0.00405 -0.00009 0.00082 71 10 H 1S -0.00101 0.00035 -0.00023 -0.00005 0.00000 72 2S -0.00490 0.00223 -0.00124 -0.00031 0.00005 73 11 H 1S 0.00007 -0.00001 0.00010 -0.00001 0.00000 74 2S 0.00098 -0.00009 0.00147 -0.00002 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00003 0.00000 -0.00010 0.00000 0.00000 77 13 H 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 78 2S 0.00002 0.00010 0.00028 0.00001 0.00000 79 14 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 80 2S -0.00002 -0.00002 0.00008 -0.00001 0.00000 56 57 58 59 60 56 4YY 0.00128 57 4ZZ -0.00021 0.00163 58 4XY 0.00000 0.00000 0.00107 59 4XZ 0.00000 0.00000 0.00000 0.00074 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 61 5 H 1S 0.00378 -0.00088 0.00324 0.00000 0.00000 62 2S 0.00421 -0.00247 0.00068 0.00000 0.00000 63 6 H 1S -0.00095 0.00624 0.00004 0.00053 0.00078 64 2S -0.00232 0.00590 0.00001 0.00014 0.00014 65 7 H 1S -0.00088 -0.00067 0.00043 0.00237 0.00013 66 2S -0.00213 -0.00143 0.00012 0.00049 0.00003 67 8 H 1S -0.00001 0.00008 0.00000 0.00004 0.00002 68 2S -0.00035 0.00093 -0.00004 0.00016 0.00002 69 9 H 1S 0.00000 -0.00001 0.00006 0.00000 0.00000 70 2S -0.00016 -0.00025 0.00020 -0.00003 -0.00002 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00007 0.00002 0.00003 0.00000 -0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00002 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21211 62 2S 0.11069 0.14877 63 6 H 1S -0.00043 -0.00649 0.21172 64 2S -0.00655 -0.01844 0.11016 0.14826 65 7 H 1S -0.00043 -0.00649 -0.00043 -0.00671 0.21184 66 2S -0.00654 -0.01828 -0.00672 -0.01944 0.11007 67 8 H 1S -0.00001 -0.00042 0.00000 0.00043 -0.00001 68 2S -0.00045 -0.00186 0.00038 0.00450 -0.00060 69 9 H 1S -0.00001 -0.00044 -0.00001 -0.00062 0.00000 70 2S -0.00049 -0.00197 -0.00055 -0.00307 0.00037 71 10 H 1S 0.00000 0.00003 0.00000 0.00015 0.00000 72 2S 0.00000 0.00028 0.00026 0.00242 0.00022 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00020 0.00001 -0.00001 0.00002 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 78 2S 0.00000 -0.00005 0.00003 0.00040 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00001 0.00000 0.00002 0.00000 66 67 68 69 70 66 2S 0.14775 67 8 H 1S -0.00065 0.21528 68 2S -0.00343 0.11550 0.15991 69 9 H 1S 0.00042 -0.00050 -0.00782 0.21472 70 2S 0.00441 -0.00756 -0.02257 0.11447 0.15988 71 10 H 1S 0.00013 0.00000 0.00028 0.00000 0.00030 72 2S 0.00216 0.00038 0.00326 0.00030 0.00313 73 11 H 1S 0.00004 -0.00004 -0.00155 0.00000 0.00038 74 2S 0.00048 -0.00155 -0.00621 0.00028 0.00326 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00001 0.00000 -0.00020 0.00003 0.00028 77 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00026 78 2S 0.00002 0.00000 -0.00001 0.00015 0.00242 79 14 H 1S 0.00000 0.00000 0.00002 0.00000 0.00022 80 2S 0.00000 0.00004 0.00048 0.00013 0.00216 71 72 73 74 75 71 10 H 1S 0.21472 72 2S 0.11447 0.15988 73 11 H 1S -0.00050 -0.00756 0.21528 74 2S -0.00782 -0.02257 0.11550 0.15991 75 12 H 1S -0.00001 -0.00049 -0.00001 -0.00045 0.21211 76 2S -0.00044 -0.00197 -0.00042 -0.00186 0.11069 77 13 H 1S -0.00001 -0.00055 0.00000 0.00038 -0.00043 78 2S -0.00062 -0.00307 0.00043 0.00450 -0.00655 79 14 H 1S 0.00000 0.00037 -0.00001 -0.00060 -0.00043 80 2S 0.00042 0.00441 -0.00065 -0.00343 -0.00654 76 77 78 79 80 76 2S 0.14877 77 13 H 1S -0.00649 0.21172 78 2S -0.01844 0.11016 0.14826 79 14 H 1S -0.00649 -0.00043 -0.00671 0.21184 80 2S -0.01828 -0.00672 -0.01944 0.11007 0.14775 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67823 3 2PX 0.70596 4 2PY 0.70392 5 2PZ 0.70655 6 3S 0.63473 7 3PX 0.33773 8 3PY 0.31702 9 3PZ 0.34174 10 4XX 0.00283 11 4YY 0.00171 12 4ZZ 0.00535 13 4XY 0.00831 14 4XZ 0.00564 15 4YZ 0.00380 16 2 C 1S 1.99208 17 2S 0.68013 18 2PX 0.69803 19 2PY 0.68580 20 2PZ 0.71131 21 3S 0.59451 22 3PX 0.29287 23 3PY 0.25256 24 3PZ 0.31496 25 4XX 0.00266 26 4YY -0.00330 27 4ZZ 0.00520 28 4XY 0.00747 29 4XZ 0.00656 30 4YZ 0.00670 31 3 C 1S 1.99208 32 2S 0.68013 33 2PX 0.69803 34 2PY 0.68580 35 2PZ 0.71131 36 3S 0.59451 37 3PX 0.29287 38 3PY 0.25256 39 3PZ 0.31496 40 4XX 0.00266 41 4YY -0.00330 42 4ZZ 0.00520 43 4XY 0.00747 44 4XZ 0.00656 45 4YZ 0.00670 46 4 C 1S 1.99186 47 2S 0.67823 48 2PX 0.70596 49 2PY 0.70392 50 2PZ 0.70655 51 3S 0.63473 52 3PX 0.33773 53 3PY 0.31702 54 3PZ 0.34174 55 4XX 0.00283 56 4YY 0.00171 57 4ZZ 0.00535 58 4XY 0.00831 59 4XZ 0.00564 60 4YZ 0.00380 61 5 H 1S 0.52732 62 2S 0.33292 63 6 H 1S 0.52690 64 2S 0.33093 65 7 H 1S 0.52707 66 2S 0.33014 67 8 H 1S 0.53198 68 2S 0.33484 69 9 H 1S 0.53104 70 2S 0.33395 71 10 H 1S 0.53104 72 2S 0.33395 73 11 H 1S 0.53198 74 2S 0.33484 75 12 H 1S 0.52732 76 2S 0.33292 77 13 H 1S 0.52690 78 2S 0.33093 79 14 H 1S 0.52707 80 2S 0.33014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054257 0.378304 -0.036686 0.001380 -0.000145 0.000492 2 C 0.378304 4.968241 0.366340 -0.036686 0.004520 -0.003918 3 C -0.036686 0.366340 4.968241 0.378304 -0.029520 -0.037276 4 C 0.001380 -0.036686 0.378304 5.054257 0.372373 0.379154 5 H -0.000145 0.004520 -0.029520 0.372373 0.582244 -0.031905 6 H 0.000492 -0.003918 -0.037276 0.379154 -0.031905 0.580297 7 H 0.000036 -0.005120 -0.034306 0.378334 -0.031746 -0.033307 8 H 0.002923 -0.033430 0.375727 -0.038917 -0.002736 0.005303 9 H -0.007107 -0.049497 0.384170 -0.039033 -0.002910 -0.004244 10 H -0.039033 0.384170 -0.049497 -0.007107 0.000316 0.002826 11 H -0.038917 0.375727 -0.033430 0.002923 -0.000211 -0.000009 12 H 0.372373 -0.029520 0.004520 -0.000145 0.000003 -0.000050 13 H 0.379154 -0.037276 -0.003918 0.000492 -0.000050 0.000453 14 H 0.378334 -0.034306 -0.005120 0.000036 0.000008 0.000017 7 8 9 10 11 12 1 C 0.000036 0.002923 -0.007107 -0.039033 -0.038917 0.372373 2 C -0.005120 -0.033430 -0.049497 0.384170 0.375727 -0.029520 3 C -0.034306 0.375727 0.384170 -0.049497 -0.033430 0.004520 4 C 0.378334 -0.038917 -0.039033 -0.007107 0.002923 -0.000145 5 H -0.031746 -0.002736 -0.002910 0.000316 -0.000211 0.000003 6 H -0.033307 0.005303 -0.004244 0.002826 -0.000009 -0.000050 7 H 0.579726 -0.004689 0.005206 0.002510 0.000539 0.000008 8 H -0.004689 0.606193 -0.038449 0.003924 -0.009352 -0.000211 9 H 0.005206 -0.038449 0.603549 0.003728 0.003924 0.000316 10 H 0.002510 0.003924 0.003728 0.603549 -0.038449 -0.002910 11 H 0.000539 -0.009352 0.003924 -0.038449 0.606193 -0.002736 12 H 0.000008 -0.000211 0.000316 -0.002910 -0.002736 0.582244 13 H 0.000017 -0.000009 0.002826 -0.004244 0.005303 -0.031905 14 H -0.000001 0.000539 0.002510 0.005206 -0.004689 -0.031746 13 14 1 C 0.379154 0.378334 2 C -0.037276 -0.034306 3 C -0.003918 -0.005120 4 C 0.000492 0.000036 5 H -0.000050 0.000008 6 H 0.000453 0.000017 7 H 0.000017 -0.000001 8 H -0.000009 0.000539 9 H 0.002826 0.002510 10 H -0.004244 0.005206 11 H 0.005303 -0.004689 12 H -0.031905 -0.031746 13 H 0.580297 -0.033307 14 H -0.033307 0.579726 Mulliken charges: 1 1 C -0.445365 2 C -0.247550 3 C -0.247550 4 C -0.445365 5 H 0.139760 6 H 0.142166 7 H 0.142793 8 H 0.133184 9 H 0.135012 10 H 0.135012 11 H 0.133184 12 H 0.139760 13 H 0.142166 14 H 0.142793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020645 2 C 0.020645 3 C 0.020645 4 C -0.020645 Electronic spatial extent (au): = 413.2008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0624 Tot= 0.0624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1717 YY= -28.6025 ZZ= -27.9204 XY= 0.2444 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0598 YY= -0.3709 ZZ= 0.3111 XY= 0.2444 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2752 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1695 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9521 XYZ= -0.4611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.3492 YYYY= -400.3255 ZZZZ= -78.7535 XXXY= 20.3679 XXXZ= 0.0000 YYYX= 27.0190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.1168 XXZZ= -28.6896 YYZZ= -81.9911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.2543 N-N= 1.303455053548D+02 E-N=-6.260583989696D+02 KE= 1.567929300339D+02 Symmetry A KE= 7.964274081800D+01 Symmetry B KE= 7.715018921592D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.175743 15.882596 2 O -10.175558 15.888387 3 O -10.170192 15.882922 4 O -10.170190 15.882409 5 O -0.784586 1.307376 6 O -0.717265 1.348520 7 O -0.626877 1.346942 8 O -0.570397 1.229176 9 O -0.455336 0.876164 10 O -0.432092 0.966169 11 O -0.417218 0.987164 12 O -0.392645 1.026865 13 O -0.360078 1.114152 14 O -0.359983 1.096471 15 O -0.324385 1.153096 16 O -0.316122 1.288639 17 O -0.313977 1.119416 18 V 0.094698 0.880930 19 V 0.127103 0.998140 20 V 0.137124 0.883619 21 V 0.144935 0.910918 22 V 0.164951 1.052754 23 V 0.173138 0.939737 24 V 0.177463 0.894130 25 V 0.181798 1.013146 26 V 0.192414 1.072910 27 V 0.195801 1.331775 28 V 0.247910 1.296495 29 V 0.276815 1.362520 30 V 0.288845 1.330746 31 V 0.518348 1.584343 32 V 0.520524 1.700958 33 V 0.533271 1.607107 34 V 0.573597 1.904276 35 V 0.592557 1.950284 36 V 0.605736 1.809384 37 V 0.635951 1.824201 38 V 0.673256 2.544383 39 V 0.679923 2.464170 40 V 0.726477 2.542683 41 V 0.815330 2.461438 42 V 0.841687 2.529182 43 V 0.878793 2.593945 44 V 0.880841 2.549832 45 V 0.883587 2.647622 46 V 0.906020 2.584227 47 V 0.908408 2.641189 48 V 0.942366 2.206030 49 V 0.959578 2.685152 50 V 0.969658 2.681200 51 V 0.987598 2.620936 52 V 0.992152 2.206490 53 V 1.022538 1.940158 54 V 1.206105 2.101025 55 V 1.421167 2.515877 56 V 1.470467 2.604665 57 V 1.514864 2.493234 58 V 1.647467 2.610904 59 V 1.680643 2.907228 60 V 1.761476 2.906895 61 V 1.880693 3.235246 62 V 1.902608 3.214125 63 V 1.957913 3.229036 64 V 1.985527 3.195848 65 V 2.015040 3.420114 66 V 2.111017 3.356562 67 V 2.141656 3.428499 68 V 2.260453 3.643075 69 V 2.296782 3.653768 70 V 2.307178 3.635606 71 V 2.373943 3.751005 72 V 2.389673 3.757346 73 V 2.428287 3.751232 74 V 2.550531 4.101111 75 V 2.660633 4.260373 76 V 2.705057 4.279108 77 V 4.117530 10.159961 78 V 4.217620 10.208215 79 V 4.383391 10.328695 80 V 4.523887 10.406362 Total kinetic energy from orbitals= 1.567929300339D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/115084/Gau-24262.EIn" output file "/scratch/webmo-13362/115084/Gau-24262.EOu" message file "/scratch/webmo-13362/115084/Gau-24262.EMs" fchk file "/scratch/webmo-13362/115084/Gau-24262.EFC" mat. el file "/scratch/webmo-13362/115084/Gau-24262.EUF" Writing Wrt12E file "/scratch/webmo-13362/115084/Gau-24262.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3240 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H10 eclipsed butane C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17017 2 C 1 s Val( 2s) 1.10857 -0.17738 3 C 1 s Ryd( 3s) 0.00025 1.25098 4 C 1 s Ryd( 4s) 0.00003 4.25313 5 C 1 px Val( 2p) 1.19934 -0.06381 6 C 1 px Ryd( 3p) 0.00100 0.63635 7 C 1 py Val( 2p) 1.15704 -0.05734 8 C 1 py Ryd( 3p) 0.00134 0.63884 9 C 1 pz Val( 2p) 1.20090 -0.06449 10 C 1 pz Ryd( 3p) 0.00093 0.62893 11 C 1 dxy Ryd( 3d) 0.00101 2.13285 12 C 1 dxz Ryd( 3d) 0.00072 2.00508 13 C 1 dyz Ryd( 3d) 0.00042 1.97770 14 C 1 dx2y2 Ryd( 3d) 0.00079 1.99018 15 C 1 dz2 Ryd( 3d) 0.00126 2.11646 16 C 2 s Cor( 1s) 2.00000 -10.17562 17 C 2 s Val( 2s) 1.04644 -0.15610 18 C 2 s Ryd( 3s) 0.00071 1.38448 19 C 2 s Ryd( 4s) 0.00004 4.32603 20 C 2 px Val( 2p) 1.15773 -0.05396 21 C 2 px Ryd( 3p) 0.00139 0.67122 22 C 2 py Val( 2p) 1.04287 -0.03534 23 C 2 py Ryd( 3p) 0.00166 0.66110 24 C 2 pz Val( 2p) 1.20467 -0.06110 25 C 2 pz Ryd( 3p) 0.00298 0.77805 26 C 2 dxy Ryd( 3d) 0.00066 2.15870 27 C 2 dxz Ryd( 3d) 0.00078 2.06396 28 C 2 dyz Ryd( 3d) 0.00061 2.02933 29 C 2 dx2y2 Ryd( 3d) 0.00088 2.07515 30 C 2 dz2 Ryd( 3d) 0.00107 2.13034 31 C 3 s Cor( 1s) 2.00000 -10.17562 32 C 3 s Val( 2s) 1.04644 -0.15610 33 C 3 s Ryd( 3s) 0.00071 1.38448 34 C 3 s Ryd( 4s) 0.00004 4.32603 35 C 3 px Val( 2p) 1.15773 -0.05396 36 C 3 px Ryd( 3p) 0.00139 0.67122 37 C 3 py Val( 2p) 1.04287 -0.03534 38 C 3 py Ryd( 3p) 0.00166 0.66110 39 C 3 pz Val( 2p) 1.20467 -0.06110 40 C 3 pz Ryd( 3p) 0.00298 0.77805 41 C 3 dxy Ryd( 3d) 0.00066 2.15870 42 C 3 dxz Ryd( 3d) 0.00078 2.06396 43 C 3 dyz Ryd( 3d) 0.00061 2.02933 44 C 3 dx2y2 Ryd( 3d) 0.00088 2.07515 45 C 3 dz2 Ryd( 3d) 0.00107 2.13034 46 C 4 s Cor( 1s) 2.00000 -10.17017 47 C 4 s Val( 2s) 1.10857 -0.17738 48 C 4 s Ryd( 3s) 0.00025 1.25098 49 C 4 s Ryd( 4s) 0.00003 4.25313 50 C 4 px Val( 2p) 1.19934 -0.06381 51 C 4 px Ryd( 3p) 0.00100 0.63635 52 C 4 py Val( 2p) 1.15704 -0.05734 53 C 4 py Ryd( 3p) 0.00134 0.63884 54 C 4 pz Val( 2p) 1.20090 -0.06449 55 C 4 pz Ryd( 3p) 0.00093 0.62893 56 C 4 dxy Ryd( 3d) 0.00101 2.13285 57 C 4 dxz Ryd( 3d) 0.00072 2.00508 58 C 4 dyz Ryd( 3d) 0.00042 1.97770 59 C 4 dx2y2 Ryd( 3d) 0.00079 1.99018 60 C 4 dz2 Ryd( 3d) 0.00126 2.11646 61 H 5 s Val( 1s) 0.76849 0.10848 62 H 5 s Ryd( 2s) 0.00085 0.66075 63 H 6 s Val( 1s) 0.77523 0.10355 64 H 6 s Ryd( 2s) 0.00107 0.67476 65 H 7 s Val( 1s) 0.77458 0.10420 66 H 7 s Ryd( 2s) 0.00104 0.67303 67 H 8 s Val( 1s) 0.76767 0.11268 68 H 8 s Ryd( 2s) 0.00130 0.66283 69 H 9 s Val( 1s) 0.77221 0.10864 70 H 9 s Ryd( 2s) 0.00149 0.69759 71 H 10 s Val( 1s) 0.77221 0.10864 72 H 10 s Ryd( 2s) 0.00149 0.69759 73 H 11 s Val( 1s) 0.76767 0.11268 74 H 11 s Ryd( 2s) 0.00130 0.66283 75 H 12 s Val( 1s) 0.76849 0.10848 76 H 12 s Ryd( 2s) 0.00085 0.66075 77 H 13 s Val( 1s) 0.77523 0.10355 78 H 13 s Ryd( 2s) 0.00107 0.67476 79 H 14 s Val( 1s) 0.77458 0.10420 80 H 14 s Ryd( 2s) 0.00104 0.67303 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67360 2.00000 4.66585 0.00775 6.67360 C 2 -0.46248 2.00000 4.45171 0.01077 6.46248 C 3 -0.46248 2.00000 4.45171 0.01077 6.46248 C 4 -0.67360 2.00000 4.66585 0.00775 6.67360 H 5 0.23066 0.00000 0.76849 0.00085 0.76934 H 6 0.22371 0.00000 0.77523 0.00107 0.77629 H 7 0.22438 0.00000 0.77458 0.00104 0.77562 H 8 0.23103 0.00000 0.76767 0.00130 0.76897 H 9 0.22631 0.00000 0.77221 0.00149 0.77369 H 10 0.22631 0.00000 0.77221 0.00149 0.77369 H 11 0.23103 0.00000 0.76767 0.00130 0.76897 H 12 0.23066 0.00000 0.76849 0.00085 0.76934 H 13 0.22371 0.00000 0.77523 0.00107 0.77629 H 14 0.22438 0.00000 0.77458 0.00104 0.77562 ==================================================================== * Total * 0.00000 7.99999 25.95147 0.04854 34.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 25.95147 ( 99.8133% of 26) Natural Minimal Basis 33.95146 ( 99.8572% of 34) Natural Rydberg Basis 0.04854 ( 0.1428% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.05)2p( 3.41)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.41)3p( 0.01) C 4 [core]2s( 1.11)2p( 3.56) H 5 1s( 0.77) H 6 1s( 0.78) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.78) H 14 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.85397 0.14603 4 13 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 25.85398 ( 99.438% of 26) ================== ============================= Total Lewis 33.85397 ( 99.571% of 34) ----------------------------------------------------- Valence non-Lewis 0.11540 ( 0.339% of 34) Rydberg non-Lewis 0.03062 ( 0.090% of 34) ================== ============================= Total non-Lewis 0.14603 ( 0.429% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99183) BD ( 1) C 1- C 2 ( 49.80%) 0.7057* C 1 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 0.5367 -0.0103 -0.0029 -0.4186 -0.0090 0.6163 0.0001 0.3952 0.0051 -0.0142 -0.0087 0.0133 -0.0059 -0.0038 ( 50.20%) 0.7085* C 2 s( 27.15%)p 2.68( 72.80%)d 0.00( 0.05%) 0.0000 0.5209 -0.0129 -0.0017 0.4313 -0.0041 -0.6172 -0.0170 -0.4009 -0.0028 -0.0141 -0.0087 0.0129 -0.0052 -0.0034 6. (1.99054) BD ( 1) C 1- H 12 ( 61.57%) 0.7846* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 0.4891 0.0011 0.0009 -0.4579 0.0109 -0.7416 -0.0008 0.0082 -0.0060 0.0230 -0.0005 -0.0005 -0.0111 -0.0148 ( 38.43%) 0.6200* H 12 s(100.00%) 1.0000 0.0005 7. (1.99112) BD ( 1) C 1- H 13 ( 61.31%) 0.7830* C 1 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0039 0.0008 0.1543 0.0040 0.2157 -0.0145 -0.8321 -0.0008 0.0020 -0.0087 -0.0125 -0.0011 0.0253 ( 38.69%) 0.6220* H 13 s(100.00%) 1.0000 0.0013 8. (1.99116) BD ( 1) C 1- H 14 ( 61.34%) 0.7832* C 1 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4862 0.0038 0.0008 0.7681 0.0001 -0.1497 -0.0117 0.3874 -0.0087 -0.0075 0.0201 -0.0034 0.0192 -0.0059 ( 38.66%) 0.6218* H 14 s(100.00%) 1.0000 0.0012 9. (1.98657) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 27.32%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0000 0.5226 -0.0080 -0.0016 0.4253 -0.0025 0.7385 0.0055 -0.0008 0.0103 0.0165 -0.0004 -0.0005 -0.0094 -0.0112 ( 50.00%) 0.7071* C 3 s( 27.32%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0000 0.5226 -0.0080 -0.0016 -0.4253 0.0025 -0.7385 -0.0055 -0.0008 0.0103 0.0165 0.0004 0.0005 -0.0094 -0.0112 10. (1.98458) BD ( 1) C 2- H 10 ( 61.48%) 0.7841* C 2 s( 22.76%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0000 0.4769 0.0103 0.0015 -0.7791 0.0005 0.1110 -0.0091 -0.3899 0.0157 -0.0052 0.0202 -0.0024 0.0198 -0.0060 ( 38.52%) 0.6207* H 10 s(100.00%) 1.0000 0.0022 11. (1.98448) BD ( 1) C 2- H 11 ( 61.65%) 0.7852* C 2 s( 22.80%)p 3.38( 77.11%)d 0.00( 0.09%) 0.0000 0.4774 0.0075 0.0014 -0.1577 -0.0106 -0.2457 0.0036 0.8281 -0.0103 0.0023 -0.0090 -0.0141 -0.0011 0.0243 ( 38.35%) 0.6192* H 11 s(100.00%) 1.0000 0.0015 12. (1.99183) BD ( 1) C 3- C 4 ( 50.20%) 0.7085* C 3 s( 27.15%)p 2.68( 72.80%)d 0.00( 0.05%) 0.0000 0.5209 -0.0129 -0.0017 -0.4313 0.0041 0.6172 0.0170 -0.4009 -0.0028 -0.0141 0.0087 -0.0129 -0.0052 -0.0034 ( 49.80%) 0.7057* C 4 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 0.5367 -0.0103 -0.0029 0.4186 0.0090 -0.6163 -0.0001 0.3952 0.0051 -0.0142 0.0087 -0.0133 -0.0059 -0.0038 13. (1.98448) BD ( 1) C 3- H 8 ( 61.65%) 0.7852* C 3 s( 22.80%)p 3.38( 77.11%)d 0.00( 0.09%) 0.0000 0.4774 0.0075 0.0014 0.1577 0.0106 0.2457 -0.0036 0.8281 -0.0103 0.0023 0.0090 0.0141 -0.0011 0.0243 ( 38.35%) 0.6192* H 8 s(100.00%) 1.0000 0.0015 14. (1.98458) BD ( 1) C 3- H 9 ( 61.48%) 0.7841* C 3 s( 22.76%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0000 0.4769 0.0103 0.0015 0.7791 -0.0005 -0.1110 0.0091 -0.3899 0.0157 -0.0052 -0.0202 0.0024 0.0198 -0.0060 ( 38.52%) 0.6207* H 9 s(100.00%) 1.0000 0.0022 15. (1.99054) BD ( 1) C 4- H 5 ( 61.57%) 0.7846* C 4 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 0.4891 0.0011 0.0009 0.4579 -0.0109 0.7416 0.0008 0.0082 -0.0060 0.0230 0.0005 0.0005 -0.0111 -0.0148 ( 38.43%) 0.6200* H 5 s(100.00%) 1.0000 0.0005 16. (1.99112) BD ( 1) C 4- H 6 ( 61.31%) 0.7830* C 4 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0039 0.0008 -0.1543 -0.0040 -0.2157 0.0145 -0.8321 -0.0008 0.0020 0.0087 0.0125 -0.0011 0.0253 ( 38.69%) 0.6220* H 6 s(100.00%) 1.0000 0.0013 17. (1.99116) BD ( 1) C 4- H 7 ( 61.34%) 0.7832* C 4 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4862 0.0038 0.0008 -0.7681 -0.0001 0.1497 0.0117 0.3874 -0.0087 -0.0075 -0.0201 0.0034 0.0192 -0.0059 ( 38.66%) 0.6218* H 7 s(100.00%) 1.0000 0.0012 ---------------- non-Lewis ---------------------------------------------------- 18. (0.00537) BD*( 1) C 1- C 2 ( 50.20%) 0.7085* C 1 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 0.5367 -0.0103 -0.0029 -0.4186 -0.0090 0.6163 0.0001 0.3952 0.0051 -0.0142 -0.0087 0.0133 -0.0059 -0.0038 ( 49.80%) -0.7057* C 2 s( 27.15%)p 2.68( 72.80%)d 0.00( 0.05%) 0.0000 0.5209 -0.0129 -0.0017 0.4313 -0.0041 -0.6172 -0.0170 -0.4009 -0.0028 -0.0141 -0.0087 0.0129 -0.0052 -0.0034 19. (0.00558) BD*( 1) C 1- H 12 ( 38.43%) 0.6200* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4891 -0.0011 -0.0009 0.4579 -0.0109 0.7416 0.0008 -0.0082 0.0060 -0.0230 0.0005 0.0005 0.0111 0.0148 ( 61.57%) -0.7846* H 12 s(100.00%) -1.0000 -0.0005 20. (0.00782) BD*( 1) C 1- H 13 ( 38.69%) 0.6220* C 1 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0039 -0.0008 -0.1543 -0.0040 -0.2157 0.0145 0.8321 0.0008 -0.0020 0.0087 0.0125 0.0011 -0.0253 ( 61.31%) -0.7830* H 13 s(100.00%) -1.0000 -0.0013 21. (0.00787) BD*( 1) C 1- H 14 ( 38.66%) 0.6218* C 1 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4862 -0.0038 -0.0008 -0.7681 -0.0001 0.1497 0.0117 -0.3874 0.0087 0.0075 -0.0201 0.0034 -0.0192 0.0059 ( 61.34%) -0.7832* H 14 s(100.00%) -1.0000 -0.0012 22. (0.01526) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 27.32%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0000 0.5226 -0.0080 -0.0016 0.4253 -0.0025 0.7385 0.0055 -0.0008 0.0103 0.0165 -0.0004 -0.0005 -0.0094 -0.0112 ( 50.00%) -0.7071* C 3 s( 27.32%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0000 0.5226 -0.0080 -0.0016 -0.4253 0.0025 -0.7385 -0.0055 -0.0008 0.0103 0.0165 0.0004 0.0005 -0.0094 -0.0112 23. (0.01257) BD*( 1) C 2- H 10 ( 38.52%) 0.6207* C 2 s( 22.76%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0000 -0.4769 -0.0103 -0.0015 0.7791 -0.0005 -0.1110 0.0091 0.3899 -0.0157 0.0052 -0.0202 0.0024 -0.0198 0.0060 ( 61.48%) -0.7841* H 10 s(100.00%) -1.0000 -0.0022 24. (0.01086) BD*( 1) C 2- H 11 ( 38.35%) 0.6192* C 2 s( 22.80%)p 3.38( 77.11%)d 0.00( 0.09%) 0.0000 -0.4774 -0.0075 -0.0014 0.1577 0.0106 0.2457 -0.0036 -0.8281 0.0103 -0.0023 0.0090 0.0141 0.0011 -0.0243 ( 61.65%) -0.7852* H 11 s(100.00%) -1.0000 -0.0015 25. (0.00537) BD*( 1) C 3- C 4 ( 49.80%) 0.7057* C 3 s( 27.15%)p 2.68( 72.80%)d 0.00( 0.05%) 0.0000 -0.5209 0.0129 0.0017 0.4313 -0.0041 -0.6172 -0.0170 0.4009 0.0028 0.0141 -0.0087 0.0129 0.0052 0.0034 ( 50.20%) -0.7085* C 4 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 -0.5367 0.0103 0.0029 -0.4186 -0.0090 0.6163 0.0001 -0.3952 -0.0051 0.0142 -0.0087 0.0133 0.0059 0.0038 26. (0.01086) BD*( 1) C 3- H 8 ( 38.35%) 0.6192* C 3 s( 22.80%)p 3.38( 77.11%)d 0.00( 0.09%) 0.0000 -0.4774 -0.0075 -0.0014 -0.1577 -0.0106 -0.2457 0.0036 -0.8281 0.0103 -0.0023 -0.0090 -0.0141 0.0011 -0.0243 ( 61.65%) -0.7852* H 8 s(100.00%) -1.0000 -0.0015 27. (0.01257) BD*( 1) C 3- H 9 ( 38.52%) 0.6207* C 3 s( 22.76%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0000 -0.4769 -0.0103 -0.0015 -0.7791 0.0005 0.1110 -0.0091 0.3899 -0.0157 0.0052 0.0202 -0.0024 -0.0198 0.0060 ( 61.48%) -0.7841* H 9 s(100.00%) -1.0000 -0.0022 28. (0.00558) BD*( 1) C 4- H 5 ( 38.43%) 0.6200* C 4 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4891 -0.0011 -0.0009 -0.4579 0.0109 -0.7416 -0.0008 -0.0082 0.0060 -0.0230 -0.0005 -0.0005 0.0111 0.0148 ( 61.57%) -0.7846* H 5 s(100.00%) -1.0000 -0.0005 29. (0.00782) BD*( 1) C 4- H 6 ( 38.69%) 0.6220* C 4 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0039 -0.0008 0.1543 0.0040 0.2157 -0.0145 0.8321 0.0008 -0.0020 -0.0087 -0.0125 0.0011 -0.0253 ( 61.31%) -0.7830* H 6 s(100.00%) -1.0000 -0.0013 30. (0.00787) BD*( 1) C 4- H 7 ( 38.66%) 0.6218* C 4 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4862 -0.0038 -0.0008 0.7681 0.0001 -0.1497 -0.0117 -0.3874 0.0087 0.0075 0.0201 -0.0034 -0.0192 0.0059 ( 61.34%) -0.7832* H 7 s(100.00%) -1.0000 -0.0012 31. (0.00176) RY ( 1) C 1 s( 1.16%)p73.32( 85.07%)d11.86( 13.77%) 0.0000 -0.0068 0.1072 -0.0077 -0.0139 -0.4890 -0.0152 -0.7297 0.0071 0.2804 -0.1080 -0.1309 -0.0492 0.2716 0.1807 32. (0.00124) RY ( 2) C 1 s( 0.00%)p 1.00( 77.73%)d 0.29( 22.27%) 0.0000 -0.0012 -0.0005 0.0032 -0.0119 -0.5135 0.0015 0.0707 -0.0154 -0.7129 -0.2144 0.1643 -0.1414 0.1781 -0.3131 33. (0.00013) RY ( 3) C 1 s( 70.60%)p 0.30( 20.93%)d 0.12( 8.47%) 0.0000 0.0066 0.7596 -0.3591 0.0046 -0.2689 -0.0018 0.2830 -0.0050 0.2384 -0.1062 0.0243 0.1241 -0.2024 -0.1283 34. (0.00004) RY ( 4) C 1 s( 16.88%)p 3.54( 59.80%)d 1.38( 23.33%) 35. (0.00001) RY ( 5) C 1 s( 0.15%)p99.99( 18.25%)d99.99( 81.59%) 36. (0.00000) RY ( 6) C 1 s( 2.43%)p 6.14( 14.90%)d34.06( 82.67%) 37. (0.00000) RY ( 7) C 1 s( 9.41%)p 2.03( 19.07%)d 7.60( 71.52%) 38. (0.00000) RY ( 8) C 1 s( 0.10%)p21.80( 2.15%)d99.99( 97.75%) 39. (0.00000) RY ( 9) C 1 s( 10.73%)p 0.14( 1.55%)d 8.18( 87.72%) 40. (0.00000) RY (10) C 1 s( 88.54%)p 0.01( 0.86%)d 0.12( 10.60%) 41. (0.00342) RY ( 1) C 2 s( 0.89%)p99.99( 91.84%)d 8.15( 7.27%) 0.0000 -0.0052 0.0940 -0.0075 0.0126 0.3722 -0.0097 -0.4039 0.0259 0.7847 -0.0071 0.1629 0.0900 0.1202 -0.1534 42. (0.00161) RY ( 2) C 2 s( 7.13%)p10.79( 76.90%)d 2.24( 15.97%) 0.0000 0.0057 0.2642 -0.0373 0.0085 0.6389 0.0078 -0.3342 -0.0039 -0.4990 0.1051 -0.1233 -0.1706 0.3185 0.0544 43. (0.00080) RY ( 3) C 2 s( 1.45%)p54.50( 79.00%)d13.48( 19.55%) 0.0000 0.0082 0.1200 0.0049 0.0115 0.3717 -0.0069 0.7817 -0.0054 0.2016 -0.2929 -0.0445 -0.1083 0.2979 0.0849 44. (0.00028) RY ( 4) C 2 s( 16.37%)p 0.11( 1.82%)d 5.00( 81.81%) 0.0000 0.0002 0.3976 -0.0747 0.0044 -0.1031 0.0041 0.0470 -0.0106 0.0721 0.2910 -0.0903 0.6068 0.1242 0.5845 45. (0.00016) RY ( 5) C 2 s( 68.12%)p 0.01( 0.90%)d 0.45( 30.98%) 0.0000 0.0021 0.7446 -0.3560 0.0023 -0.0822 -0.0030 0.0455 -0.0040 0.0112 -0.1384 -0.0669 -0.1385 -0.4366 -0.2765 46. (0.00006) RY ( 6) C 2 s( 1.38%)p 7.43( 10.22%)d64.28( 88.40%) 47. (0.00004) RY ( 7) C 2 s( 18.03%)p 1.53( 27.57%)d 3.02( 54.40%) 48. (0.00000) RY ( 8) C 2 s( 16.18%)p 0.14( 2.27%)d 5.04( 81.54%) 49. (0.00000) RY ( 9) C 2 s( 66.05%)p 0.04( 2.96%)d 0.47( 31.00%) 50. (0.00000) RY (10) C 2 s( 4.39%)p 1.55( 6.81%)d20.22( 88.80%) 51. (0.00342) RY ( 1) C 3 s( 0.89%)p99.99( 91.84%)d 8.15( 7.27%) 0.0000 -0.0052 0.0940 -0.0075 -0.0126 -0.3722 0.0097 0.4039 0.0259 0.7847 -0.0071 -0.1629 -0.0900 0.1202 -0.1534 52. (0.00161) RY ( 2) C 3 s( 7.13%)p10.79( 76.90%)d 2.24( 15.97%) 0.0000 0.0057 0.2642 -0.0373 -0.0085 -0.6389 -0.0078 0.3342 -0.0039 -0.4990 0.1051 0.1233 0.1706 0.3185 0.0544 53. (0.00080) RY ( 3) C 3 s( 1.45%)p54.50( 79.00%)d13.48( 19.55%) 0.0000 0.0082 0.1200 0.0049 -0.0115 -0.3717 0.0069 -0.7817 -0.0054 0.2016 -0.2929 0.0445 0.1083 0.2979 0.0849 54. (0.00028) RY ( 4) C 3 s( 16.37%)p 0.11( 1.82%)d 5.00( 81.81%) 0.0000 0.0002 0.3976 -0.0747 -0.0044 0.1031 -0.0041 -0.0470 -0.0106 0.0721 0.2910 0.0903 -0.6068 0.1242 0.5845 55. (0.00016) RY ( 5) C 3 s( 68.12%)p 0.01( 0.90%)d 0.45( 30.98%) 0.0000 0.0021 0.7446 -0.3560 -0.0023 0.0822 0.0030 -0.0455 -0.0040 0.0112 -0.1384 0.0669 0.1385 -0.4366 -0.2765 56. (0.00006) RY ( 6) C 3 s( 1.38%)p 7.43( 10.22%)d64.28( 88.40%) 57. (0.00004) RY ( 7) C 3 s( 18.03%)p 1.53( 27.57%)d 3.02( 54.40%) 58. (0.00000) RY ( 8) C 3 s( 16.18%)p 0.14( 2.27%)d 5.04( 81.54%) 59. (0.00000) RY ( 9) C 3 s( 66.05%)p 0.04( 2.96%)d 0.47( 31.00%) 60. (0.00000) RY (10) C 3 s( 4.39%)p 1.55( 6.81%)d20.22( 88.80%) 61. (0.00176) RY ( 1) C 4 s( 1.16%)p73.32( 85.07%)d11.86( 13.77%) 0.0000 -0.0068 0.1072 -0.0077 0.0139 0.4890 0.0152 0.7297 0.0071 0.2804 -0.1080 0.1309 0.0492 0.2716 0.1807 62. (0.00124) RY ( 2) C 4 s( 0.00%)p 1.00( 77.73%)d 0.29( 22.27%) 0.0000 -0.0012 -0.0005 0.0032 0.0119 0.5135 -0.0015 -0.0707 -0.0154 -0.7129 -0.2144 -0.1643 0.1414 0.1781 -0.3131 63. (0.00013) RY ( 3) C 4 s( 70.60%)p 0.30( 20.93%)d 0.12( 8.47%) 0.0000 0.0066 0.7596 -0.3591 -0.0046 0.2689 0.0018 -0.2830 -0.0050 0.2384 -0.1062 -0.0243 -0.1241 -0.2024 -0.1283 64. (0.00004) RY ( 4) C 4 s( 16.88%)p 3.54( 59.80%)d 1.38( 23.33%) 65. (0.00001) RY ( 5) C 4 s( 0.15%)p99.99( 18.25%)d99.99( 81.59%) 66. (0.00000) RY ( 6) C 4 s( 2.43%)p 6.14( 14.90%)d34.06( 82.67%) 67. (0.00000) RY ( 7) C 4 s( 9.41%)p 2.03( 19.07%)d 7.60( 71.52%) 68. (0.00000) RY ( 8) C 4 s( 0.10%)p21.80( 2.15%)d99.99( 97.75%) 69. (0.00000) RY ( 9) C 4 s( 10.73%)p 0.14( 1.55%)d 8.18( 87.72%) 70. (0.00000) RY (10) C 4 s( 88.54%)p 0.01( 0.86%)d 0.12( 10.60%) 71. (0.00085) RY ( 1) H 5 s(100.00%) -0.0005 1.0000 72. (0.00107) RY ( 1) H 6 s(100.00%) -0.0013 1.0000 73. (0.00104) RY ( 1) H 7 s(100.00%) -0.0012 1.0000 74. (0.00130) RY ( 1) H 8 s(100.00%) -0.0015 1.0000 75. (0.00149) RY ( 1) H 9 s(100.00%) -0.0022 1.0000 76. (0.00149) RY ( 1) H 10 s(100.00%) -0.0022 1.0000 77. (0.00130) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 78. (0.00085) RY ( 1) H 12 s(100.00%) -0.0005 1.0000 79. (0.00107) RY ( 1) H 13 s(100.00%) -0.0013 1.0000 80. (0.00104) RY ( 1) H 14 s(100.00%) -0.0012 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. BD ( 1) C 1- C 2 25. BD*( 1) C 3- C 4 0.59 0.90 0.021 5. BD ( 1) C 1- C 2 51. RY ( 1) C 3 0.98 1.49 0.034 6. BD ( 1) C 1- H 12 22. BD*( 1) C 2- C 3 2.94 0.84 0.044 7. BD ( 1) C 1- H 13 24. BD*( 1) C 2- H 11 2.39 0.92 0.042 7. BD ( 1) C 1- H 13 41. RY ( 1) C 2 0.70 1.45 0.028 8. BD ( 1) C 1- H 14 23. BD*( 1) C 2- H 10 2.39 0.92 0.042 9. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 12 1.43 0.96 0.033 9. BD ( 1) C 2- C 3 28. BD*( 1) C 4- H 5 1.43 0.96 0.033 9. BD ( 1) C 2- C 3 31. RY ( 1) C 1 1.03 1.42 0.034 9. BD ( 1) C 2- C 3 61. RY ( 1) C 4 1.03 1.42 0.034 10. BD ( 1) C 2- H 10 21. BD*( 1) C 1- H 14 2.74 0.91 0.044 10. BD ( 1) C 2- H 10 25. BD*( 1) C 3- C 4 0.53 0.85 0.019 10. BD ( 1) C 2- H 10 26. BD*( 1) C 3- H 8 0.65 0.92 0.022 10. BD ( 1) C 2- H 10 27. BD*( 1) C 3- H 9 0.85 0.91 0.025 10. BD ( 1) C 2- H 10 32. RY ( 2) C 1 0.65 1.46 0.028 10. BD ( 1) C 2- H 10 52. RY ( 2) C 3 0.51 1.37 0.024 11. BD ( 1) C 2- H 11 20. BD*( 1) C 1- H 13 2.76 0.91 0.045 11. BD ( 1) C 2- H 11 25. BD*( 1) C 3- C 4 0.90 0.85 0.025 11. BD ( 1) C 2- H 11 27. BD*( 1) C 3- H 9 0.71 0.91 0.023 12. BD ( 1) C 3- C 4 18. BD*( 1) C 1- C 2 0.59 0.90 0.021 12. BD ( 1) C 3- C 4 41. RY ( 1) C 2 0.98 1.49 0.034 13. BD ( 1) C 3- H 8 18. BD*( 1) C 1- C 2 0.90 0.85 0.025 13. BD ( 1) C 3- H 8 23. BD*( 1) C 2- H 10 0.71 0.91 0.023 13. BD ( 1) C 3- H 8 29. BD*( 1) C 4- H 6 2.76 0.91 0.045 14. BD ( 1) C 3- H 9 18. BD*( 1) C 1- C 2 0.53 0.85 0.019 14. BD ( 1) C 3- H 9 23. BD*( 1) C 2- H 10 0.85 0.91 0.025 14. BD ( 1) C 3- H 9 24. BD*( 1) C 2- H 11 0.65 0.92 0.022 14. BD ( 1) C 3- H 9 30. BD*( 1) C 4- H 7 2.74 0.91 0.044 14. BD ( 1) C 3- H 9 42. RY ( 2) C 2 0.51 1.37 0.024 14. BD ( 1) C 3- H 9 62. RY ( 2) C 4 0.65 1.46 0.028 15. BD ( 1) C 4- H 5 22. BD*( 1) C 2- C 3 2.94 0.84 0.044 16. BD ( 1) C 4- H 6 26. BD*( 1) C 3- H 8 2.39 0.92 0.042 16. BD ( 1) C 4- H 6 51. RY ( 1) C 3 0.70 1.45 0.028 17. BD ( 1) C 4- H 7 27. BD*( 1) C 3- H 9 2.39 0.92 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17017 2. CR ( 1) C 2 2.00000 -10.17562 3. CR ( 1) C 3 2.00000 -10.17562 4. CR ( 1) C 4 2.00000 -10.17017 5. BD ( 1) C 1- C 2 1.99183 -0.50026 51(v),25(v) 6. BD ( 1) C 1- H 12 1.99054 -0.45465 22(v) 7. BD ( 1) C 1- H 13 1.99112 -0.45414 24(v),41(v) 8. BD ( 1) C 1- H 14 1.99116 -0.45414 23(v) 9. BD ( 1) C 2- C 3 1.98657 -0.49013 19(v),28(v),31(v),61(v) 10. BD ( 1) C 2- H 10 1.98458 -0.44747 21(v),27(v),32(v),26(v) 25(v),52(v) 11. BD ( 1) C 2- H 11 1.98448 -0.44777 20(v),25(v),27(v) 12. BD ( 1) C 3- C 4 1.99183 -0.50026 41(v),18(v) 13. BD ( 1) C 3- H 8 1.98448 -0.44777 29(v),18(v),23(v) 14. BD ( 1) C 3- H 9 1.98458 -0.44747 30(v),23(v),62(v),24(v) 18(v),42(v) 15. BD ( 1) C 4- H 5 1.99054 -0.45465 22(v) 16. BD ( 1) C 4- H 6 1.99112 -0.45414 26(v),51(v) 17. BD ( 1) C 4- H 7 1.99116 -0.45414 27(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- C 2 0.00537 0.40080 19. BD*( 1) C 1- H 12 0.00558 0.46520 20. BD*( 1) C 1- H 13 0.00782 0.45935 21. BD*( 1) C 1- H 14 0.00787 0.45993 22. BD*( 1) C 2- C 3 0.01526 0.38576 23. BD*( 1) C 2- H 10 0.01257 0.46372 24. BD*( 1) C 2- H 11 0.01086 0.46814 25. BD*( 1) C 3- C 4 0.00537 0.40080 26. BD*( 1) C 3- H 8 0.01086 0.46814 27. BD*( 1) C 3- H 9 0.01257 0.46372 28. BD*( 1) C 4- H 5 0.00558 0.46520 29. BD*( 1) C 4- H 6 0.00782 0.45935 30. BD*( 1) C 4- H 7 0.00787 0.45993 31. RY ( 1) C 1 0.00176 0.93233 32. RY ( 2) C 1 0.00124 1.01463 33. RY ( 3) C 1 0.00013 1.61003 34. RY ( 4) C 1 0.00004 1.07786 35. RY ( 5) C 1 0.00001 1.83851 36. RY ( 6) C 1 0.00000 1.84192 37. RY ( 7) C 1 0.00000 1.80029 38. RY ( 8) C 1 0.00000 1.85019 39. RY ( 9) C 1 0.00000 2.09875 40. RY (10) C 1 0.00000 3.54887 41. RY ( 1) C 2 0.00342 0.99154 42. RY ( 2) C 2 0.00161 0.92570 43. RY ( 3) C 2 0.00080 0.99241 44. RY ( 4) C 2 0.00028 1.82435 45. RY ( 5) C 2 0.00016 2.08200 46. RY ( 6) C 2 0.00006 2.06273 47. RY ( 7) C 2 0.00004 1.74190 48. RY ( 8) C 2 0.00000 2.32559 49. RY ( 9) C 2 0.00000 3.26359 50. RY (10) C 2 0.00000 2.05117 51. RY ( 1) C 3 0.00342 0.99154 52. RY ( 2) C 3 0.00161 0.92570 53. RY ( 3) C 3 0.00080 0.99241 54. RY ( 4) C 3 0.00028 1.82435 55. RY ( 5) C 3 0.00016 2.08200 56. RY ( 6) C 3 0.00006 2.06273 57. RY ( 7) C 3 0.00004 1.74190 58. RY ( 8) C 3 0.00000 2.32559 59. RY ( 9) C 3 0.00000 3.26359 60. RY (10) C 3 0.00000 2.05117 61. RY ( 1) C 4 0.00176 0.93233 62. RY ( 2) C 4 0.00124 1.01463 63. RY ( 3) C 4 0.00013 1.61003 64. RY ( 4) C 4 0.00004 1.07786 65. RY ( 5) C 4 0.00001 1.83851 66. RY ( 6) C 4 0.00000 1.84192 67. RY ( 7) C 4 0.00000 1.80029 68. RY ( 8) C 4 0.00000 1.85019 69. RY ( 9) C 4 0.00000 2.09875 70. RY (10) C 4 0.00000 3.54887 71. RY ( 1) H 5 0.00085 0.66043 72. RY ( 1) H 6 0.00107 0.67403 73. RY ( 1) H 7 0.00104 0.67231 74. RY ( 1) H 8 0.00130 0.66194 75. RY ( 1) H 9 0.00149 0.69630 76. RY ( 1) H 10 0.00149 0.69630 77. RY ( 1) H 11 0.00130 0.66194 78. RY ( 1) H 12 0.00085 0.66043 79. RY ( 1) H 13 0.00107 0.67403 80. RY ( 1) H 14 0.00104 0.67231 ------------------------------- Total Lewis 33.85397 ( 99.5705%) Valence non-Lewis 0.11540 ( 0.3394%) Rydberg non-Lewis 0.03062 ( 0.0901%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1922213 words of 99968484 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.14603, f(w)=0.64001 converged after 7 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.14603 0.00609 0.64001 0.66279 0.66279 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 94.15 2 0.58 C 1- C 2, ( C 1- H 13), ( C 2- H 11), H 13 3 0.58 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 6 4 0.58 C 1- C 2, ( C 1- H 14), ( C 2- H 10), H 14 5 0.58 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 6 0.54 C 1- C 2, ( C 1- H 14), ( C 2- H 10), H 10 7 0.54 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 8 0.49 C 1- C 2, ( C 1- H 13), ( C 2- H 11), H 11 9 0.49 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 8 10 0.41 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 11 0.41 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 12 0.32 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 13 0.32 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0292 0.0041 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9961 --- 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0331 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9854 0.0041 1.0292 0.0000 0.0000 0.0000 0.9892 0.9888 c 0.0000 0.9854 --- 0.9961 0.0000 0.0000 0.0000 0.7587 0.7618 i 0.0000 0.0000 --- 0.0331 0.0000 0.0000 0.0000 0.2306 0.2270 4. C t 0.0000 0.0000 1.0292 0.0000 0.9927 0.9892 0.9888 0.0000 0.0000 c 0.0000 0.0000 0.9961 --- 0.7631 0.7655 0.7645 0.0000 0.0000 i 0.0000 0.0000 0.0331 --- 0.2296 0.2237 0.2243 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9927 0.0032 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7631 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2296 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9892 0.0000 0.0058 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7655 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2237 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9888 0.0000 0.0000 0.0058 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7645 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2243 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9892 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 c 0.0000 0.0000 0.7587 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2306 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 c 0.0000 0.0000 0.7618 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2270 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9927 0.9892 0.9888 c 0.0000 0.0000 0.7631 0.7655 0.7645 i 0.0000 0.0000 0.2296 0.2237 0.2243 2. C t 0.9888 0.9892 0.0000 0.0000 0.0000 c 0.7618 0.7587 0.0000 0.0000 0.0000 i 0.2270 0.2306 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0054 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0049 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0032 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0058 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0058 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.2893 0.7107 2. C 3.9927 3.5020 0.4907 3. C 3.9927 3.5020 0.4907 4. C 4.0000 3.2893 0.7107 5. H 0.9927 0.7631 0.2296 6. H 0.9892 0.7655 0.2237 7. H 0.9888 0.7645 0.2243 8. H 0.9892 0.7587 0.2306 9. H 0.9888 0.7618 0.2270 10. H 0.9888 0.7618 0.2270 11. H 0.9892 0.7587 0.2306 12. H 0.9927 0.7631 0.2296 13. H 0.9892 0.7655 0.2237 14. H 0.9888 0.7645 0.2243 $NRTSTR STR ! Wgt = 94.15% BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END $END Maximum scratch memory used by NBO was 2069760 words Maximum scratch memory used by G09NBO was 41034 words Read Unf file /scratch/webmo-13362/115084/Gau-24262.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H10 eclipsed butane C2v NAtoms= 14 NBasis= 80 NBsUse= 80 ICharg= 0 Multip= 1 NE= 34 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 14 LenBuf= 4000 N= 14 0 0 0 0 Recovered energy= -158.452702019 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C4H10\BESSELMAN\27-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C4H10 eclipsed butane C2v\\0,1\C\C,1,1.533064382\C,2,1.551521281,1,113 .5463491\C,3,1.533064382,2,113.5463491,1,118.680374,0\H,4,1.096382303, 3,111.5781917,2,-179.1329341,0\H,4,1.097243337,3,111.0924614,2,-58.952 61035,0\H,4,1.096981683,3,111.1396336,2,60.647775,0\H,3,1.097491877,2, 110.0187385,1,-118.8398038,0\H,3,1.098622853,2,109.3977144,1,-3.209037 1,0\H,2,1.098622853,1,108.9125342,3,122.1588665,0\H,2,1.097491877,1,10 9.013428,3,-123.0336455,0\H,1,1.096382303,2,111.5781917,3,-179.1329341 ,0\H,1,1.097243337,2,111.0924614,3,-58.95261035,0\H,1,1.096981683,2,11 1.1396336,3,60.647775,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-158.45 2702\RMSD=6.206e-09\Dipole=-0.0050038,-0.0211291,0.0114826\Quadrupole= 0.0958136,0.1226832,-0.2184969,-0.0350688,-0.1235809,-0.2151868\PG=C02 [X(C4H10)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 27 06:40:40 2017.