Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402273/Gau-20583.inp" -scrdir="/scratch/webmo-13362/402273/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20584. 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. 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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-Aug-2019 ****************************************** ------------------------------------------------------------------ #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; ------------------------------- C4H7(+1) protonated 2-butyne Cs ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 1 A2 2 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 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.52539 B2 1.27632 B3 1.41711 B4 1.09727 B5 1.09727 B6 1.11422 B7 1.10195 B8 1.09405 B9 1.09405 B10 1.08979 A1 129.48209 A2 151.56576 A3 113.29484 A4 113.29484 A5 103.4963 A6 117.50335 A7 108.05472 A8 108.05472 A9 111.73412 D1 180. D2 114.64956 D3 -114.64956 D4 0. D5 180. D6 121.11021 D7 -121.11021 D8 0. 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 1.525391 3 6 0 0.985093 0.000000 2.336922 4 6 0 2.090916 0.000000 3.223127 5 1 0 2.166669 0.915985 3.822488 6 1 0 2.166669 -0.915985 3.822488 7 1 0 2.971379 0.000000 2.540292 8 1 0 -0.977416 0.000000 2.034274 9 1 0 -0.537446 -0.890576 -0.339074 10 1 0 -0.537446 0.890576 -0.339074 11 1 0 1.012321 0.000000 -0.403550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525391 0.000000 3 C 2.536062 1.276319 0.000000 4 C 3.841937 2.693369 1.417111 0.000000 5 H 4.488306 3.287877 2.107619 1.097269 0.000000 6 H 4.488306 3.287877 2.107619 1.097269 1.831970 7 H 3.909243 3.139923 1.996670 1.114217 1.769354 8 H 2.256903 1.101955 1.985708 3.290598 3.731220 9 H 1.094050 2.134995 3.205028 4.515605 5.281524 10 H 1.094050 2.134995 3.205028 4.515605 4.963011 11 H 1.089792 2.178442 2.740607 3.783670 4.475594 6 7 8 9 10 6 H 0.000000 7 H 1.769354 0.000000 8 H 3.731220 3.981085 0.000000 9 H 4.963011 4.625552 2.572835 0.000000 10 H 5.281524 4.625552 2.572835 1.781152 0.000000 11 H 4.475594 3.536116 3.146751 1.788592 1.788592 11 11 H 0.000000 Stoichiometry C4H7(1+) Framework group CS[SG(C4H3),X(H4)] Deg. of freedom 17 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 0.250070 -1.889066 0.000000 2 6 0 0.701095 -0.431879 0.000000 3 6 0 0.000000 0.634637 0.000000 4 6 0 -0.794347 1.808186 0.000000 5 1 0 -0.689495 2.403146 0.915985 6 1 0 -0.689495 2.403146 -0.915985 7 1 0 -1.837342 1.416216 0.000000 8 1 0 1.785274 -0.234750 0.000000 9 1 0 0.663229 -2.371890 -0.890576 10 1 0 0.663229 -2.371890 0.890576 11 1 0 -0.836309 -1.975251 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 32.6858895 3.8114325 3.5721501 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 **** There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 107.9980848259 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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= 74 RedAO= T EigKep= 1.57D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 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') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5915438. 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) = -156.285591765 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.51857 -10.45108 -10.43695 -10.39872 -1.06418 Alpha occ. eigenvalues -- -0.98632 -0.89500 -0.75000 -0.69999 -0.66944 Alpha occ. eigenvalues -- -0.66447 -0.62352 -0.61706 -0.58589 -0.50662 Alpha virt. eigenvalues -- -0.33378 -0.20929 -0.09736 -0.06236 -0.05307 Alpha virt. eigenvalues -- -0.03434 -0.02067 -0.01429 -0.00161 0.02825 Alpha virt. eigenvalues -- 0.05475 0.17218 0.22111 0.29224 0.32752 Alpha virt. eigenvalues -- 0.33883 0.39971 0.40618 0.43298 0.49031 Alpha virt. eigenvalues -- 0.50475 0.53917 0.58082 0.59072 0.64651 Alpha virt. eigenvalues -- 0.64691 0.65384 0.69640 0.70803 0.73910 Alpha virt. eigenvalues -- 0.76481 0.80181 1.00438 1.08517 1.12335 Alpha virt. eigenvalues -- 1.22625 1.25743 1.36331 1.40812 1.46183 Alpha virt. eigenvalues -- 1.59342 1.59513 1.65111 1.81793 1.84614 Alpha virt. eigenvalues -- 1.94199 1.96291 1.99244 2.02411 2.07994 Alpha virt. eigenvalues -- 2.21633 2.29108 2.45260 2.63595 2.91767 Alpha virt. eigenvalues -- 3.84801 3.94320 4.13392 4.32896 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.51857 -10.45108 -10.43695 -10.39872 -1.06418 1 1 C 1S -0.00004 0.00195 0.00000 0.99292 -0.05013 2 2S -0.00019 -0.00005 0.00000 0.05000 0.09261 3 2PX 0.00001 -0.00001 0.00000 0.00020 0.00778 4 2PY -0.00007 -0.00025 0.00001 0.00065 0.04553 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00059 0.00288 0.00003 -0.01754 0.08099 7 3PX 0.00040 -0.00056 -0.00009 -0.00080 0.00194 8 3PY 0.00046 0.00182 -0.00005 -0.00156 0.00922 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00019 -0.00001 -0.00910 -0.00128 11 4YY 0.00007 -0.00039 -0.00001 -0.00918 0.00609 12 4ZZ -0.00009 -0.00009 0.00000 -0.00912 -0.00248 13 4XY 0.00005 -0.00021 -0.00003 -0.00002 0.00176 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00975 0.99269 0.00036 -0.00214 -0.13634 17 2S -0.00032 0.04979 0.00019 -0.00011 0.26373 18 2PX 0.00054 -0.00036 -0.00014 0.00019 -0.05766 19 2PY -0.00075 0.00058 0.00021 0.00018 0.08232 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00417 -0.01671 0.00173 0.00145 0.20768 22 3PX -0.00144 0.00229 -0.00026 -0.00029 -0.00298 23 3PY 0.00236 -0.00157 0.00032 -0.00401 0.02648 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00040 -0.00939 0.00007 -0.00012 0.00174 26 4YY -0.00061 -0.00904 0.00017 -0.00059 0.00581 27 4ZZ -0.00028 -0.00973 0.00003 -0.00011 -0.01503 28 4XY 0.00015 -0.00030 -0.00009 -0.00011 -0.00413 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.99266 -0.01049 -0.00300 0.00000 -0.16279 32 2S 0.04839 -0.00123 -0.00034 -0.00018 0.33260 33 2PX 0.00004 -0.00037 0.00022 0.00001 0.02486 34 2PY -0.00007 0.00053 -0.00037 0.00014 -0.04416 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01182 0.00747 0.00562 0.00173 0.18747 37 3PX -0.00065 0.00163 -0.00279 0.00206 -0.02702 38 3PY 0.00102 -0.00321 0.00418 -0.00241 0.03306 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00937 -0.00029 -0.00035 0.00008 -0.00536 41 4YY -0.00858 -0.00020 -0.00063 0.00000 0.00481 42 4ZZ -0.00991 -0.00006 -0.00012 -0.00014 -0.01782 43 4XY -0.00111 0.00009 0.00039 -0.00010 -0.01504 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00266 -0.00032 0.99288 -0.00002 -0.09483 47 2S -0.00003 0.00012 0.05054 -0.00010 0.18268 48 2PX -0.00052 0.00000 0.00021 0.00003 0.03305 49 2PY 0.00074 -0.00001 -0.00075 -0.00005 -0.06542 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00168 0.00010 -0.01987 0.00198 0.12040 52 3PX 0.00083 0.00007 -0.00092 0.00035 -0.00611 53 3PY -0.00104 0.00017 0.00251 -0.00067 0.00180 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00043 0.00004 -0.00923 -0.00002 0.00025 56 4YY -0.00072 0.00001 -0.00910 -0.00001 0.00470 57 4ZZ -0.00016 0.00004 -0.00923 -0.00001 -0.00272 58 4XY 0.00044 0.00000 -0.00013 0.00000 -0.00390 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 -0.00010 0.00003 0.00004 -0.00004 0.04354 62 2S 0.00033 0.00000 0.00252 -0.00002 -0.00213 63 6 H 1S -0.00010 0.00003 0.00004 -0.00004 0.04354 64 2S 0.00033 0.00000 0.00252 -0.00002 -0.00213 65 7 H 1S -0.00009 0.00006 0.00011 -0.00003 0.05187 66 2S 0.00045 0.00001 0.00287 -0.00007 0.00054 67 8 H 1S -0.00008 -0.00026 0.00003 -0.00004 0.06467 68 2S 0.00041 0.00168 0.00001 0.00030 0.00002 69 9 H 1S -0.00001 -0.00013 -0.00001 0.00001 0.02174 70 2S -0.00001 0.00049 0.00001 0.00269 -0.00211 71 10 H 1S -0.00001 -0.00013 -0.00001 0.00001 0.02174 72 2S -0.00001 0.00049 0.00001 0.00269 -0.00211 73 11 H 1S -0.00011 -0.00015 0.00003 -0.00005 0.02393 74 2S 0.00038 -0.00052 -0.00013 0.00251 0.00132 6 7 8 9 10 O O O O O Eigenvalues -- -0.98632 -0.89500 -0.75000 -0.69999 -0.66944 1 1 C 1S 0.08461 -0.16509 0.03817 -0.00406 0.00000 2 2S -0.16059 0.32641 -0.07668 0.01027 0.00000 3 2PX -0.01497 0.01087 0.10744 0.11688 0.00000 4 2PY -0.04672 -0.00882 0.06504 -0.05745 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07175 6 3S -0.14429 0.30745 -0.08925 0.01395 0.00000 7 3PX -0.00416 0.00082 0.03898 0.04564 0.00000 8 3PY -0.01056 -0.00299 0.01739 -0.02355 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03354 10 4XX 0.00083 0.00249 -0.00372 -0.00127 0.00000 11 4YY -0.00419 -0.00672 0.00568 -0.00447 0.00000 12 4ZZ 0.00205 0.00295 -0.00106 0.00622 0.00000 13 4XY -0.00187 -0.00169 0.00832 0.00318 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00317 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 16 2 C 1S 0.11323 0.03670 -0.07658 0.01302 0.00000 17 2S -0.22007 -0.06911 0.16002 -0.02126 0.00000 18 2PX 0.01851 0.02081 0.26734 0.28721 0.00000 19 2PY 0.00777 -0.24554 -0.05557 -0.06970 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.11554 21 3S -0.21979 -0.14331 0.18079 -0.12691 0.00000 22 3PX 0.00865 0.01893 0.09991 0.13923 0.00000 23 3PY -0.01827 -0.08553 -0.01207 -0.05942 0.00000 24 3PZ 0.00000 0.00000 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54 55 51 3S 0.38726 52 3PX 0.00000 0.08707 53 3PY 0.00000 0.00000 0.08532 54 3PZ 0.00000 0.00000 0.00000 0.11897 55 4XX -0.00152 0.00000 0.00000 0.00000 0.00077 56 4YY -0.00161 0.00000 0.00000 0.00000 0.00009 57 4ZZ 0.00220 0.00000 0.00000 0.00000 -0.00014 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 0.04257 0.00072 0.01776 0.04994 -0.00048 62 2S 0.01582 0.00061 0.01210 0.03398 -0.00085 63 6 H 1S 0.04257 0.00072 0.01776 0.04994 -0.00048 64 2S 0.01582 0.00061 0.01210 0.03398 -0.00085 65 7 H 1S 0.03632 0.05459 0.00818 0.00000 0.00340 66 2S 0.00705 0.03981 0.00616 0.00000 0.00242 67 8 H 1S 0.00012 -0.00004 0.00024 0.00000 0.00000 68 2S 0.00104 0.00005 0.00127 0.00000 0.00002 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00003 -0.00002 -0.00002 0.00001 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00003 -0.00002 -0.00002 0.00001 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00003 0.00000 0.00013 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00068 57 4ZZ -0.00018 0.00162 58 4XY 0.00000 0.00000 0.00144 59 4XZ 0.00000 0.00000 0.00000 0.00023 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 61 5 H 1S -0.00097 0.00328 0.00006 0.00011 0.00289 62 2S -0.00094 0.00215 0.00000 0.00001 0.00049 63 6 H 1S -0.00097 0.00328 0.00006 0.00011 0.00289 64 2S -0.00094 0.00215 0.00000 0.00001 0.00049 65 7 H 1S -0.00001 -0.00070 0.00249 0.00000 0.00000 66 2S 0.00001 -0.00157 0.00038 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.20262 62 2S 0.07107 0.06531 63 6 H 1S -0.00039 -0.00436 0.20262 64 2S -0.00436 -0.00944 0.07107 0.06531 65 7 H 1S -0.00016 -0.00333 -0.00016 -0.00333 0.19726 66 2S -0.00354 -0.00718 -0.00354 -0.00718 0.07255 67 8 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 2S -0.00001 -0.00013 -0.00001 -0.00013 0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00001 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00001 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00001 0.00000 -0.00001 0.00001 66 67 68 69 70 66 2S 0.06908 67 8 H 1S 0.00001 0.19940 68 2S 0.00012 0.06906 0.06344 69 9 H 1S 0.00000 -0.00001 -0.00049 0.20664 70 2S 0.00001 -0.00040 -0.00166 0.08143 0.08251 71 10 H 1S 0.00000 -0.00001 -0.00049 -0.00034 -0.00487 72 2S 0.00001 -0.00040 -0.00166 -0.00487 -0.01148 73 11 H 1S 0.00002 0.00000 0.00025 -0.00038 -0.00471 74 2S 0.00027 0.00021 0.00208 -0.00507 -0.01083 71 72 73 74 71 10 H 1S 0.20664 72 2S 0.08143 0.08251 73 11 H 1S -0.00038 -0.00471 0.20903 74 2S -0.00507 -0.01083 0.08664 0.09122 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.68416 3 2PX 0.75732 4 2PY 0.60899 5 2PZ 0.76058 6 3S 0.68150 7 3PX 0.35102 8 3PY 0.22826 9 3PZ 0.38460 10 4XX 0.00861 11 4YY -0.00258 12 4ZZ 0.00710 13 4XY 0.00419 14 4XZ 0.00482 15 4YZ 0.00669 16 2 C 1S 1.99183 17 2S 0.71362 18 2PX 0.75233 19 2PY 0.76512 20 2PZ 0.56437 21 3S 0.58406 22 3PX 0.29955 23 3PY 0.25534 24 3PZ 0.35213 25 4XX 0.01071 26 4YY 0.00369 27 4ZZ -0.02676 28 4XY 0.01170 29 4XZ 0.00221 30 4YZ 0.01094 31 3 C 1S 1.99226 32 2S 0.79812 33 2PX 0.41093 34 2PY 0.70243 35 2PZ 0.72791 36 3S 0.47190 37 3PX 0.05849 38 3PY -0.02625 39 3PZ 0.39675 40 4XX -0.00985 41 4YY 0.00415 42 4ZZ -0.02742 43 4XY 0.00664 44 4XZ 0.00342 45 4YZ 0.00895 46 4 C 1S 1.99185 47 2S 0.67914 48 2PX 0.69911 49 2PY 0.70659 50 2PZ 0.77817 51 3S 0.71120 52 3PX 0.32123 53 3PY 0.28612 54 3PZ 0.40933 55 4XX -0.00189 56 4YY -0.00153 57 4ZZ 0.00896 58 4XY 0.01017 59 4XZ 0.00166 60 4YZ 0.01123 61 5 H 1S 0.50128 62 2S 0.20937 63 6 H 1S 0.50128 64 2S 0.20937 65 7 H 1S 0.48303 66 2S 0.21758 67 8 H 1S 0.48786 68 2S 0.20976 69 9 H 1S 0.51215 70 2S 0.23974 71 10 H 1S 0.51215 72 2S 0.23974 73 11 H 1S 0.51935 74 2S 0.25964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064801 0.293245 0.001215 0.002561 0.000015 0.000015 2 C 0.293245 5.195149 0.685926 -0.121186 0.000402 0.000402 3 C 0.001215 0.685926 4.539240 0.367233 -0.024092 -0.024092 4 C 0.002561 -0.121186 0.367233 5.322487 0.357156 0.357156 5 H 0.000015 0.000402 -0.024092 0.357156 0.410080 -0.018554 6 H 0.000015 0.000402 -0.024092 0.357156 -0.018554 0.410080 7 H -0.000115 0.001590 -0.007525 0.323178 -0.014209 -0.014209 8 H -0.016326 0.320583 -0.007630 0.002780 -0.000146 -0.000146 9 H 0.372891 -0.026081 -0.001789 -0.000065 -0.000004 0.000009 10 H 0.372891 -0.026081 -0.001789 -0.000065 0.000009 -0.000004 11 H 0.385911 -0.033124 -0.008274 0.000112 -0.000010 -0.000010 7 8 9 10 11 1 C -0.000115 -0.016326 0.372891 0.372891 0.385911 2 C 0.001590 0.320583 -0.026081 -0.026081 -0.033124 3 C -0.007525 -0.007630 -0.001789 -0.001789 -0.008274 4 C 0.323178 0.002780 -0.000065 -0.000065 0.000112 5 H -0.014209 -0.000146 -0.000004 0.000009 -0.000010 6 H -0.014209 -0.000146 0.000009 -0.000004 -0.000010 7 H 0.411446 0.000135 0.000006 0.000006 0.000305 8 H 0.000135 0.400965 -0.002562 -0.002562 0.002538 9 H 0.000006 -0.002562 0.452024 -0.021550 -0.020989 10 H 0.000006 -0.002562 -0.021550 0.452024 -0.020989 11 H 0.000305 0.002538 -0.020989 -0.020989 0.473527 Mulliken charges: 1 1 C -0.477103 2 C -0.290823 3 C 0.481577 4 C -0.611346 5 H 0.289353 6 H 0.289353 7 H 0.299391 8 H 0.302373 9 H 0.248111 10 H 0.248111 11 H 0.221004 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240123 2 C 0.011549 3 C 0.481577 4 C 0.266751 Electronic spatial extent (au): = 367.7284 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2347 Y= 1.4526 Z= 0.0000 Tot= 1.4715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6326 YY= -9.1709 ZZ= -23.0840 XY= -4.7829 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3368 YY= 7.1249 ZZ= -6.7882 XY= -4.7829 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1362 YYY= 5.7996 ZZZ= 0.0000 XYY= -4.4289 XXY= 2.6105 XXZ= 0.0000 XZZ= -0.1485 YZZ= 1.3340 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.1293 YYYY= -280.9021 ZZZZ= -33.8692 XXXY= 39.7583 XXXZ= 0.0000 YYYX= 27.6306 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.6767 XXZZ= -20.8395 YYZZ= -50.5354 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.5063 N-N= 1.079980848259D+02 E-N=-5.695861438746D+02 KE= 1.546815436273D+02 Symmetry A' KE= 1.482441371662D+02 Symmetry A" KE= 6.437406461135D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.518565 15.881313 2 O -10.451081 15.878700 3 O -10.436947 15.879759 4 O -10.398724 15.882207 5 O -1.064182 1.641802 6 O -0.986324 1.483995 7 O -0.895001 1.487661 8 O -0.750001 1.305534 9 O -0.699985 1.248723 10 O -0.669442 0.997276 11 O -0.664473 1.110947 12 O -0.623523 1.221006 13 O -0.617061 0.989874 14 O -0.585888 1.100421 15 O -0.506621 1.231553 16 V -0.333784 1.388486 17 V -0.209293 1.447119 18 V -0.097361 1.077508 19 V -0.062356 0.995255 20 V -0.053067 1.163451 21 V -0.034341 1.075851 22 V -0.020665 1.268396 23 V -0.014288 0.995108 24 V -0.001612 0.926854 25 V 0.028249 1.439673 26 V 0.054747 1.594883 27 V 0.172181 1.448791 28 V 0.221114 1.459011 29 V 0.292243 1.808761 30 V 0.327525 1.978624 31 V 0.338828 1.915588 32 V 0.399709 1.776622 33 V 0.406184 1.858201 34 V 0.432982 1.964568 35 V 0.490306 1.938321 36 V 0.504748 2.103325 37 V 0.539172 2.320744 38 V 0.580817 2.377041 39 V 0.590724 2.602886 40 V 0.646515 2.436608 41 V 0.646915 2.425512 42 V 0.653840 2.583955 43 V 0.696401 2.555366 44 V 0.708026 2.444433 45 V 0.739101 2.382912 46 V 0.764807 2.689349 47 V 0.801806 2.646442 48 V 1.004380 2.371063 49 V 1.085173 2.267034 50 V 1.123351 2.609893 51 V 1.226248 2.596119 52 V 1.257428 2.438482 53 V 1.363309 2.797699 54 V 1.408124 2.782142 55 V 1.461827 2.875127 56 V 1.593419 3.018009 57 V 1.595131 2.992305 58 V 1.651108 3.292236 59 V 1.817928 3.402431 60 V 1.846138 3.310890 61 V 1.941993 3.565466 62 V 1.962912 3.567549 63 V 1.992441 3.633142 64 V 2.024113 3.761118 65 V 2.079940 3.636586 66 V 2.216331 3.942271 67 V 2.291078 4.229246 68 V 2.452600 4.068001 69 V 2.635951 4.512822 70 V 2.917666 6.001313 71 V 3.848015 10.156962 72 V 3.943197 10.244499 73 V 4.133923 10.178337 74 V 4.328963 10.008542 Total kinetic energy from orbitals= 1.546815436273D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402273/Gau-20584.EIn" output file "/scratch/webmo-13362/402273/Gau-20584.EOu" message file "/scratch/webmo-13362/402273/Gau-20584.EMs" fchk file "/scratch/webmo-13362/402273/Gau-20584.EFC" mat. el file "/scratch/webmo-13362/402273/Gau-20584.EUF" Writing Wrt12E file "/scratch/webmo-13362/402273/Gau-20584.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 2775 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 1996-2017 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: C4H7(+1) protonated 2-butyne Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.39869 2 C 1 s Val( 2s) 1.14238 -0.40602 3 C 1 s Ryd( 3s) 0.00041 1.06176 4 C 1 s Ryd( 4s) 0.00001 4.03452 5 C 1 px Val( 2p) 1.27208 -0.28984 6 C 1 px Ryd( 3p) 0.00269 0.47819 7 C 1 py Val( 2p) 0.97269 -0.26143 8 C 1 py Ryd( 3p) 0.00166 0.35862 9 C 1 pz Val( 2p) 1.28768 -0.29516 10 C 1 pz Ryd( 3p) 0.00043 0.42230 11 C 1 dxy Ryd( 3d) 0.00029 1.74646 12 C 1 dxz Ryd( 3d) 0.00092 1.73216 13 C 1 dyz Ryd( 3d) 0.00067 1.79154 14 C 1 dx2y2 Ryd( 3d) 0.00113 2.00031 15 C 1 dz2 Ryd( 3d) 0.00114 1.88761 16 C 2 s Cor( 1s) 2.00000 -10.45106 17 C 2 s Val( 2s) 1.01036 -0.34793 18 C 2 s Ryd( 3s) 0.00251 1.03197 19 C 2 s Ryd( 4s) 0.00006 3.64220 20 C 2 px Val( 2p) 1.20740 -0.30429 21 C 2 px Ryd( 3p) 0.00148 0.63309 22 C 2 py Val( 2p) 1.09301 -0.24464 23 C 2 py Ryd( 3p) 0.00150 0.46795 24 C 2 pz Val( 2p) 0.95184 -0.34161 25 C 2 pz Ryd( 3p) 0.00061 0.40075 26 C 2 dxy Ryd( 3d) 0.00117 2.07967 27 C 2 dxz Ryd( 3d) 0.00040 1.55024 28 C 2 dyz Ryd( 3d) 0.00147 1.70342 29 C 2 dx2y2 Ryd( 3d) 0.00047 2.07670 30 C 2 dz2 Ryd( 3d) 0.00094 1.94817 31 C 3 s Cor( 1s) 2.00000 -10.51853 32 C 3 s Val( 2s) 0.95836 -0.36548 33 C 3 s Ryd( 3s) 0.00073 0.68865 34 C 3 s Ryd( 4s) 0.00002 3.83488 35 C 3 px Val( 2p) 0.54697 -0.28116 36 C 3 px Ryd( 3p) 0.00211 0.56145 37 C 3 py Val( 2p) 0.88470 -0.22722 38 C 3 py Ryd( 3p) 0.00204 0.77136 39 C 3 pz Val( 2p) 1.09865 -0.36216 40 C 3 pz Ryd( 3p) 0.00209 0.39760 41 C 3 dxy Ryd( 3d) 0.00063 2.33134 42 C 3 dxz Ryd( 3d) 0.00033 1.57932 43 C 3 dyz Ryd( 3d) 0.00094 1.73265 44 C 3 dx2y2 Ryd( 3d) 0.00091 1.97739 45 C 3 dz2 Ryd( 3d) 0.00034 1.79019 46 C 4 s Cor( 1s) 1.99999 -10.43691 47 C 4 s Val( 2s) 1.14625 -0.43922 48 C 4 s Ryd( 3s) 0.00120 1.18066 49 C 4 s Ryd( 4s) 0.00000 3.93417 50 C 4 px Val( 2p) 1.18038 -0.33817 51 C 4 px Ryd( 3p) 0.00072 0.35433 52 C 4 py Val( 2p) 1.15774 -0.31539 53 C 4 py Ryd( 3p) 0.00107 0.31668 54 C 4 pz Val( 2p) 1.32418 -0.34138 55 C 4 pz Ryd( 3p) 0.00150 0.45645 56 C 4 dxy Ryd( 3d) 0.00133 1.91931 57 C 4 dxz Ryd( 3d) 0.00026 1.51213 58 C 4 dyz Ryd( 3d) 0.00117 1.91547 59 C 4 dx2y2 Ryd( 3d) 0.00019 1.74514 60 C 4 dz2 Ryd( 3d) 0.00144 1.89132 61 H 5 s Val( 1s) 0.66640 -0.08739 62 H 5 s Ryd( 2s) 0.00059 0.44524 63 H 6 s Val( 1s) 0.66640 -0.08739 64 H 6 s Ryd( 2s) 0.00059 0.44524 65 H 7 s Val( 1s) 0.62954 -0.12880 66 H 7 s Ryd( 2s) 0.00022 0.45698 67 H 8 s Val( 1s) 0.63512 -0.11118 68 H 8 s Ryd( 2s) 0.00070 0.41763 69 H 9 s Val( 1s) 0.70140 -0.06208 70 H 9 s Ryd( 2s) 0.00046 0.47571 71 H 10 s Val( 1s) 0.70140 -0.06208 72 H 10 s Ryd( 2s) 0.00046 0.47571 73 H 11 s Val( 1s) 0.72260 -0.06687 74 H 11 s Ryd( 2s) 0.00047 0.46243 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68418 1.99999 4.67484 0.00935 6.68418 C 2 -0.27321 2.00000 4.26261 0.01060 6.27321 C 3 0.50119 2.00000 3.48868 0.01014 5.49881 C 4 -0.81744 1.99999 4.80855 0.00889 6.81744 H 5 0.33301 0.00000 0.66640 0.00059 0.66699 H 6 0.33301 0.00000 0.66640 0.00059 0.66699 H 7 0.37024 0.00000 0.62954 0.00022 0.62976 H 8 0.36418 0.00000 0.63512 0.00070 0.63582 H 9 0.29814 0.00000 0.70140 0.00046 0.70186 H 10 0.29814 0.00000 0.70140 0.00046 0.70186 H 11 0.27693 0.00000 0.72260 0.00047 0.72307 ==================================================================== * Total * 1.00000 7.99998 21.95754 0.04248 30.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 21.95754 ( 99.8070% of 22) Natural Minimal Basis 29.95752 ( 99.8584% of 30) Natural Rydberg Basis 0.04248 ( 0.1416% of 30) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.53) C 2 [core]2s( 1.01)2p( 3.25) C 3 [core]2s( 0.96)2p( 2.53)3p( 0.01) C 4 [core]2s( 1.15)2p( 3.66) H 5 1s( 0.67) H 6 1s( 0.67) H 7 1s( 0.63) H 8 1s( 0.64) H 9 1s( 0.70) H 10 1s( 0.70) H 11 1s( 0.72) 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 28.22500 1.77500 4 9 0 2 2 3 2 2 1.88 28.84827 1.15173 4 10 0 1 1 2 3 2 1.87 29.47364 0.52636 4 11 0 0 0 1 4 2 1.47 29.47364 0.52636 4 11 0 0 0 1 5 2 1.43 28.79762 1.20238 4 11 0 0 0 2 6 2 1.41 28.79762 1.20238 4 11 0 0 0 2 7 2 1.87 29.47364 0.52636 4 11 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 21.47366 ( 97.608% of 22) ================== ============================= Total Lewis 29.47364 ( 98.245% of 30) ----------------------------------------------------- Valence non-Lewis 0.50584 ( 1.686% of 30) Rydberg non-Lewis 0.02052 ( 0.068% of 30) ================== ============================= Total non-Lewis 0.52636 ( 1.755% of 30) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (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. (1.99999) 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. (1.92263) BD ( 1) C 1- C 2 ( 44.84%) 0.6696* C 1 s( 24.05%)p 3.16( 75.87%)d 0.00( 0.08%) 0.0000 0.4901 0.0168 -0.0003 0.2446 0.0123 0.8358 0.0162 0.0000 0.0000 0.0127 0.0000 0.0000 -0.0211 -0.0143 ( 55.16%) 0.7427* C 2 s( 36.04%)p 1.77( 63.93%)d 0.00( 0.03%) 0.0000 0.6004 0.0043 0.0002 -0.2496 0.0119 -0.7595 0.0028 0.0000 0.0000 0.0081 0.0000 0.0000 -0.0032 -0.0136 6. (1.96868) BD ( 1) C 1- H 9 ( 64.53%) 0.8033* C 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.08%) 0.0000 0.4987 -0.0042 0.0001 0.3199 -0.0120 -0.3852 -0.0114 -0.7067 0.0062 -0.0062 -0.0189 0.0130 0.0011 0.0159 ( 35.47%) 0.5955* H 9 s(100.00%) 1.0000 0.0008 7. (1.96868) BD ( 1) C 1- H 10 ( 64.53%) 0.8033* C 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.08%) 0.0000 0.4987 -0.0042 0.0001 0.3199 -0.0120 -0.3852 -0.0114 0.7067 -0.0062 -0.0062 0.0189 -0.0130 0.0011 0.0159 ( 35.47%) 0.5955* H 10 s(100.00%) 1.0000 0.0008 8. (1.99020) BD ( 1) C 1- H 11 ( 63.80%) 0.7988* C 1 s( 26.21%)p 2.81( 73.71%)d 0.00( 0.08%) 0.0000 0.5120 -0.0033 0.0001 -0.8569 0.0061 -0.0488 -0.0206 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0234 -0.0156 ( 36.20%) 0.6017* H 11 s(100.00%) 1.0000 0.0003 9. (1.99146) BD ( 1) C 2- C 3 ( 49.44%) 0.7031* C 2 s( 37.44%)p 1.67( 62.46%)d 0.00( 0.10%) 0.0000 0.6113 -0.0276 0.0012 -0.4675 -0.0126 0.6367 0.0219 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.0089 -0.0189 ( 50.56%) 0.7111* C 3 s( 50.98%)p 0.96( 48.97%)d 0.00( 0.06%) 0.0000 0.7139 -0.0080 -0.0019 0.3647 0.0003 -0.5972 0.0074 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0092 -0.0128 10. (1.97249) BD ( 2) C 2- C 3 ( 46.14%) 0.6792* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0001 0.0000 -0.0209 0.0343 0.0000 0.0000 ( 53.86%) 0.7339* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0090 0.0000 0.0146 -0.0232 0.0000 0.0000 11. (1.88231) BD ( 1) C 2- H 8 ( 66.72%) 0.8168* C 2 s( 26.53%)p 2.77( 73.40%)d 0.00( 0.08%) 0.0000 0.5147 0.0188 -0.0014 0.8467 -0.0154 0.1288 -0.0147 0.0000 0.0000 0.0160 0.0000 0.0000 0.0129 -0.0187 ( 33.28%) 0.5769* H 8 s(100.00%) 1.0000 0.0021 12. (1.99456) BD ( 1) C 3- C 4 ( 51.56%) 0.7181* C 3 s( 48.93%)p 1.04( 51.02%)d 0.00( 0.05%) 0.0000 0.6994 0.0074 0.0019 -0.3736 0.0084 0.6087 -0.0106 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0068 -0.0130 ( 48.44%) 0.6960* C 4 s( 26.89%)p 2.72( 73.02%)d 0.00( 0.09%) 0.0000 0.5179 0.0249 -0.0005 0.5194 0.0215 -0.6779 -0.0194 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0105 -0.0166 13. (1.95389) BD ( 1) C 4- H 5 ( 66.26%) 0.8140* C 4 s( 25.90%)p 2.86( 74.04%)d 0.00( 0.07%) 0.0000 0.5089 -0.0040 0.0001 0.1160 -0.0057 0.4766 0.0084 0.7067 -0.0160 0.0001 0.0081 0.0175 -0.0001 0.0175 ( 33.74%) 0.5809* H 5 s(100.00%) 1.0000 0.0023 14. (1.95389) BD ( 1) C 4- H 6 ( 66.26%) 0.8140* C 4 s( 25.90%)p 2.86( 74.04%)d 0.00( 0.07%) 0.0000 0.5089 -0.0040 0.0001 0.1160 -0.0057 0.4766 0.0084 -0.7067 0.0160 0.0001 -0.0081 -0.0175 -0.0001 0.0175 ( 33.74%) 0.5809* H 6 s(100.00%) 1.0000 0.0023 15. (1.87487) BD ( 1) C 4- H 7 ( 66.53%) 0.8156* C 4 s( 21.39%)p 3.67( 78.51%)d 0.00( 0.10%) 0.0000 0.4623 -0.0110 0.0003 -0.8372 -0.0014 -0.2897 0.0171 0.0000 0.0000 0.0254 0.0000 0.0000 0.0058 -0.0172 ( 33.47%) 0.5786* H 7 s(100.00%) 1.0000 0.0001 ---------------- non-Lewis ---------------------------------------------------- 16. (0.34659) LV ( 1) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0009 0.0000 0.0018 0.8505 0.0570 0.5210 0.0454 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0002 0.0026 17. (0.00549) BD*( 1) C 1- C 2 ( 55.16%) 0.7427* C 1 s( 24.05%)p 3.16( 75.87%)d 0.00( 0.08%) 0.0000 -0.4901 -0.0168 0.0003 -0.2446 -0.0123 -0.8358 -0.0162 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0211 0.0143 ( 44.84%) -0.6696* C 2 s( 36.04%)p 1.77( 63.93%)d 0.00( 0.03%) 0.0000 -0.6004 -0.0043 -0.0002 0.2496 -0.0119 0.7595 -0.0028 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0032 0.0136 18. (0.00491) BD*( 1) C 1- H 9 ( 35.47%) 0.5955* C 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.08%) 0.0000 -0.4987 0.0042 -0.0001 -0.3199 0.0120 0.3852 0.0114 0.7067 -0.0062 0.0062 0.0189 -0.0130 -0.0011 -0.0159 ( 64.53%) -0.8033* H 9 s(100.00%) -1.0000 -0.0008 19. (0.00491) BD*( 1) C 1- H 10 ( 35.47%) 0.5955* C 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.08%) 0.0000 -0.4987 0.0042 -0.0001 -0.3199 0.0120 0.3852 0.0114 -0.7067 0.0062 0.0062 -0.0189 0.0130 -0.0011 -0.0159 ( 64.53%) -0.8033* H 10 s(100.00%) -1.0000 -0.0008 20. (0.00338) BD*( 1) C 1- H 11 ( 36.20%) 0.6017* C 1 s( 26.21%)p 2.81( 73.71%)d 0.00( 0.08%) 0.0000 -0.5120 0.0033 -0.0001 0.8569 -0.0061 0.0488 0.0206 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0234 0.0156 ( 63.80%) -0.7988* H 11 s(100.00%) -1.0000 -0.0003 21. (0.01492) BD*( 1) C 2- C 3 ( 50.56%) 0.7111* C 2 s( 37.44%)p 1.67( 62.46%)d 0.00( 0.10%) 0.0000 -0.6113 0.0276 -0.0012 0.4675 0.0126 -0.6367 -0.0219 0.0000 0.0000 0.0234 0.0000 0.0000 0.0089 0.0189 ( 49.44%) -0.7031* C 3 s( 50.98%)p 0.96( 48.97%)d 0.00( 0.06%) 0.0000 -0.7139 0.0080 0.0019 -0.3647 -0.0003 0.5972 -0.0074 0.0000 0.0000 0.0177 0.0000 0.0000 0.0092 0.0128 22. (0.07989) BD*( 2) C 2- C 3 ( 53.86%) 0.7339* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0001 0.0000 -0.0209 0.0343 0.0000 0.0000 ( 46.14%) -0.6792* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0090 0.0000 0.0146 -0.0232 0.0000 0.0000 23. (0.01307) BD*( 1) C 2- H 8 ( 33.28%) 0.5769* C 2 s( 26.53%)p 2.77( 73.40%)d 0.00( 0.08%) 0.0000 -0.5147 -0.0188 0.0014 -0.8467 0.0154 -0.1288 0.0147 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0129 0.0187 ( 66.72%) -0.8168* H 8 s(100.00%) -1.0000 -0.0021 24. (0.00817) BD*( 1) C 3- C 4 ( 48.44%) 0.6960* C 3 s( 48.93%)p 1.04( 51.02%)d 0.00( 0.05%) 0.0000 0.6994 0.0074 0.0019 -0.3736 0.0084 0.6087 -0.0106 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0068 -0.0130 ( 51.56%) -0.7181* C 4 s( 26.89%)p 2.72( 73.02%)d 0.00( 0.09%) 0.0000 0.5179 0.0249 -0.0005 0.5194 0.0215 -0.6779 -0.0194 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0105 -0.0166 25. (0.01077) BD*( 1) C 4- H 5 ( 33.74%) 0.5809* C 4 s( 25.90%)p 2.86( 74.04%)d 0.00( 0.07%) 0.0000 -0.5089 0.0040 -0.0001 -0.1160 0.0057 -0.4766 -0.0084 -0.7067 0.0160 -0.0001 -0.0081 -0.0175 0.0001 -0.0175 ( 66.26%) -0.8140* H 5 s(100.00%) -1.0000 -0.0023 26. (0.01077) BD*( 1) C 4- H 6 ( 33.74%) 0.5809* C 4 s( 25.90%)p 2.86( 74.04%)d 0.00( 0.07%) 0.0000 -0.5089 0.0040 -0.0001 -0.1160 0.0057 -0.4766 -0.0084 0.7067 -0.0160 -0.0001 0.0081 0.0175 0.0001 -0.0175 ( 66.26%) -0.8140* H 6 s(100.00%) -1.0000 -0.0023 27. (0.00295) BD*( 1) C 4- H 7 ( 33.47%) 0.5786* C 4 s( 21.39%)p 3.67( 78.51%)d 0.00( 0.10%) 0.0000 -0.4623 0.0110 -0.0003 0.8372 0.0014 0.2897 -0.0171 0.0000 0.0000 -0.0254 0.0000 0.0000 -0.0058 0.0172 ( 66.53%) -0.8156* H 7 s(100.00%) -1.0000 -0.0001 28. (0.00274) RY ( 1) C 1 s( 1.72%)p55.21( 94.96%)d 1.93( 3.32%) 0.0000 0.0027 0.1303 -0.0148 -0.0187 -0.8944 0.0066 0.3864 0.0000 0.0000 -0.1292 0.0000 0.0000 -0.1199 0.0460 29. (0.00061) RY ( 2) C 1 s( 0.00%)p 1.00( 57.03%)d 0.75( 42.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 0.7550 0.0000 -0.0201 0.6552 0.0000 0.0000 30. (0.00034) RY ( 3) C 1 s( 21.84%)p 3.44( 75.13%)d 0.14( 3.03%) 0.0000 0.0109 0.4587 0.0887 -0.0125 0.4264 -0.0333 0.7538 0.0000 0.0000 -0.1119 0.0000 0.0000 -0.1221 0.0533 31. (0.00001) RY ( 4) C 1 s( 76.16%)p 0.03( 2.23%)d 0.28( 21.61%) 32. (0.00000) RY ( 5) C 1 s( 4.87%)p 0.31( 1.49%)d19.21( 93.64%) 33. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 40.22%)d 1.49( 59.78%) 34. (0.00000) RY ( 7) C 1 s( 68.49%)p 0.29( 19.65%)d 0.17( 11.86%) 35. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 2.85%)d34.12( 97.15%) 36. (0.00000) RY ( 9) C 1 s( 9.66%)p 0.08( 0.74%)d 9.28( 89.61%) 37. (0.00000) RY (10) C 1 s( 17.25%)p 0.35( 6.02%)d 4.45( 76.73%) 38. (0.00225) RY ( 1) C 2 s( 49.49%)p 1.00( 49.71%)d 0.02( 0.80%) 0.0000 0.0114 0.7032 0.0161 -0.0261 0.4164 0.0253 -0.5678 0.0000 0.0000 -0.0697 0.0000 0.0000 -0.0541 0.0137 39. (0.00120) RY ( 2) C 2 s( 0.00%)p 1.00( 49.32%)d 1.03( 50.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.7018 0.0000 -0.0769 0.7077 0.0000 0.0000 40. (0.00115) RY ( 3) C 2 s( 21.42%)p 2.09( 44.78%)d 1.58( 33.80%) 0.0000 -0.0056 0.4609 0.0414 -0.0356 -0.6682 0.0038 -0.0071 0.0000 0.0000 0.4071 0.0000 0.0000 0.4034 -0.0979 41. (0.00008) RY ( 4) C 2 s( 66.83%)p 0.46( 30.83%)d 0.03( 2.34%) 42. (0.00005) RY ( 5) C 2 s( 8.18%)p 2.05( 16.80%)d 9.17( 75.02%) 43. (0.00003) RY ( 6) C 2 s( 0.00%)p 1.00( 50.07%)d 1.00( 49.93%) 44. (0.00000) RY ( 7) C 2 s( 44.51%)p 0.50( 22.27%)d 0.75( 33.22%) 45. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 46. (0.00000) RY ( 9) C 2 s( 8.71%)p 4.01( 34.90%)d 6.48( 56.40%) 47. (0.00000) RY (10) C 2 s( 0.85%)p 1.09( 0.93%)d99.99( 98.23%) 48. (0.00263) RY ( 1) C 3 s( 0.00%)p 1.00( 77.81%)d 0.29( 22.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.8819 0.0000 -0.2307 0.4107 0.0000 0.0000 49. (0.00167) RY ( 2) C 3 s( 18.43%)p 4.31( 79.43%)d 0.12( 2.13%) 0.0000 0.0047 0.4268 0.0469 0.0039 -0.6453 0.0106 0.6146 0.0000 0.0000 0.0437 0.0000 0.0000 -0.1390 -0.0099 50. (0.00131) RY ( 3) C 3 s( 2.06%)p18.50( 38.04%)d29.13( 59.90%) 0.0000 -0.0011 0.1407 -0.0276 0.0375 -0.2656 0.0160 -0.5552 0.0000 0.0000 0.2055 0.0000 0.0000 -0.7395 0.0994 51. (0.00041) RY ( 4) C 3 s( 77.82%)p 0.25( 19.24%)d 0.04( 2.94%) 0.0000 -0.0047 0.8697 -0.1474 -0.0089 0.4203 -0.0207 -0.1233 0.0000 0.0000 -0.1538 0.0000 0.0000 0.0722 0.0239 52. (0.00010) RY ( 5) C 3 s( 0.00%)p 1.00( 21.84%)d 3.58( 78.16%) 53. (0.00008) RY ( 6) C 3 s( 1.65%)p37.40( 61.60%)d22.31( 36.75%) 54. (0.00001) RY ( 7) C 3 s( 1.48%)p 0.39( 0.58%)d66.36( 97.95%) 55. (0.00000) RY ( 8) C 3 s( 17.55%)p 0.01( 0.18%)d 4.69( 82.27%) 56. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 57. (0.00000) RY (10) C 3 s( 81.11%)p 0.01( 0.94%)d 0.22( 17.95%) 58. (0.00144) RY ( 1) C 4 s( 0.00%)p 1.00( 64.83%)d 0.54( 35.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 0.8046 0.0000 0.2213 -0.5502 0.0000 0.0000 59. (0.00082) RY ( 2) C 4 s( 55.14%)p 0.81( 44.61%)d 0.00( 0.25%) 0.0000 -0.0021 0.7420 0.0279 -0.0297 0.4901 0.0295 -0.4518 0.0000 0.0000 0.0390 0.0000 0.0000 0.0310 0.0005 60. (0.00005) RY ( 3) C 4 s( 1.34%)p19.40( 25.99%)d54.22( 72.67%) 61. (0.00001) RY ( 4) C 4 s( 11.31%)p 6.34( 71.77%)d 1.50( 16.92%) 62. (0.00000) RY ( 5) C 4 s( 66.42%)p 0.28( 18.29%)d 0.23( 15.30%) 63. (0.00000) RY ( 6) C 4 s( 0.00%)p 1.00( 33.89%)d 1.95( 66.11%) 64. (0.00000) RY ( 7) C 4 s( 60.47%)p 0.52( 31.39%)d 0.13( 8.14%) 65. (0.00000) RY ( 8) C 4 s( 2.96%)p 2.13( 6.30%)d30.68( 90.75%) 66. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 1.36%)d72.65( 98.64%) 67. (0.00000) RY (10) C 4 s( 2.29%)p 0.86( 1.97%)d41.83( 95.74%) 68. (0.00060) RY ( 1) H 5 s(100.00%) -0.0023 1.0000 69. (0.00060) RY ( 1) H 6 s(100.00%) -0.0023 1.0000 70. (0.00022) RY ( 1) H 7 s(100.00%) -0.0001 1.0000 71. (0.00071) RY ( 1) H 8 s(100.00%) -0.0021 1.0000 72. (0.00046) RY ( 1) H 9 s(100.00%) -0.0008 1.0000 73. (0.00046) RY ( 1) H 10 s(100.00%) -0.0008 1.0000 74. (0.00047) RY ( 1) H 11 s(100.00%) -0.0003 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 =============================================================================== 5. BD ( 1) C 1- C 2 90.0 72.8 -- -- -- 90.0 250.2 2.6 9. BD ( 1) C 2- C 3 90.0 123.3 90.0 125.5 2.2 -- -- -- 10. BD ( 2) C 2- C 3 90.0 123.3 178.5 116.9 88.5 179.0 302.4 89.0 12. BD ( 1) C 3- C 4 90.0 124.1 90.0 121.9 2.2 90.0 306.7 2.6 13. BD ( 1) C 4- H 5 33.4 80.0 33.6 75.6 2.4 -- -- -- 14. BD ( 1) C 4- H 6 146.6 80.0 146.4 75.6 2.4 -- -- -- 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 16. LV ( 1) C 3 12.24 0.44 0.065 5. BD ( 1) C 1- C 2 17. BD*( 1) C 1- C 2 0.55 0.93 0.020 5. BD ( 1) C 1- C 2 21. BD*( 1) C 2- C 3 1.93 1.30 0.045 5. BD ( 1) C 1- C 2 23. BD*( 1) C 2- H 8 0.78 0.98 0.025 5. BD ( 1) C 1- C 2 24. BD*( 1) C 3- C 4 2.62 1.02 0.046 5. BD ( 1) C 1- C 2 49. RY ( 2) C 3 0.93 1.71 0.035 6. BD ( 1) C 1- H 9 16. LV ( 1) C 3 0.54 0.34 0.012 6. BD ( 1) C 1- H 9 21. BD*( 1) C 2- C 3 1.74 1.21 0.041 6. BD ( 1) C 1- H 9 22. BD*( 2) C 2- C 3 4.89 0.50 0.044 6. BD ( 1) C 1- H 9 39. RY ( 2) C 2 0.64 1.74 0.030 7. BD ( 1) C 1- H 10 16. LV ( 1) C 3 0.54 0.34 0.012 7. BD ( 1) C 1- H 10 21. BD*( 1) C 2- C 3 1.74 1.21 0.041 7. BD ( 1) C 1- H 10 22. BD*( 2) C 2- C 3 4.89 0.50 0.044 7. BD ( 1) C 1- H 10 39. RY ( 2) C 2 0.64 1.74 0.030 8. BD ( 1) C 1- H 11 23. BD*( 1) C 2- H 8 3.01 0.90 0.046 9. BD ( 1) C 2- C 3 17. BD*( 1) C 1- C 2 1.78 1.11 0.040 9. BD ( 1) C 2- C 3 23. BD*( 1) C 2- H 8 1.09 1.16 0.032 9. BD ( 1) C 2- C 3 24. BD*( 1) C 3- C 4 1.84 1.21 0.042 9. BD ( 1) C 2- C 3 28. RY ( 1) C 1 1.14 1.48 0.037 9. BD ( 1) C 2- C 3 59. RY ( 2) C 4 0.66 1.73 0.030 10. BD ( 2) C 2- C 3 18. BD*( 1) C 1- H 9 1.40 0.82 0.030 10. BD ( 2) C 2- C 3 19. BD*( 1) C 1- H 10 1.40 0.82 0.030 10. BD ( 2) C 2- C 3 25. BD*( 1) C 4- H 5 3.42 0.78 0.046 10. BD ( 2) C 2- C 3 26. BD*( 1) C 4- H 6 3.42 0.78 0.046 10. BD ( 2) C 2- C 3 29. RY ( 2) C 1 0.56 1.60 0.027 10. BD ( 2) C 2- C 3 58. RY ( 1) C 4 1.13 1.53 0.037 11. BD ( 1) C 2- H 8 16. LV ( 1) C 3 30.30 0.39 0.098 11. BD ( 1) C 2- H 8 20. BD*( 1) C 1- H 11 1.58 1.00 0.035 11. BD ( 1) C 2- H 8 21. BD*( 1) C 2- C 3 1.06 1.26 0.033 11. BD ( 1) C 2- H 8 23. BD*( 1) C 2- H 8 0.85 0.94 0.025 11. BD ( 1) C 2- H 8 24. BD*( 1) C 3- C 4 2.76 0.98 0.046 11. BD ( 1) C 2- H 8 28. RY ( 1) C 1 0.96 1.25 0.031 11. BD ( 1) C 2- H 8 50. RY ( 3) C 3 1.50 2.05 0.050 12. BD ( 1) C 3- C 4 21. BD*( 1) C 2- C 3 1.93 1.42 0.047 12. BD ( 1) C 3- C 4 38. RY ( 1) C 2 1.43 1.64 0.043 13. BD ( 1) C 4- H 5 16. LV ( 1) C 3 3.76 0.38 0.034 13. BD ( 1) C 4- H 5 21. BD*( 1) C 2- C 3 2.31 1.25 0.048 13. BD ( 1) C 4- H 5 22. BD*( 2) C 2- C 3 5.19 0.54 0.047 13. BD ( 1) C 4- H 5 48. RY ( 1) C 3 1.16 1.42 0.036 14. BD ( 1) C 4- H 6 16. LV ( 1) C 3 3.76 0.38 0.034 14. BD ( 1) C 4- H 6 21. BD*( 1) C 2- C 3 2.31 1.25 0.048 14. BD ( 1) C 4- H 6 22. BD*( 2) C 2- C 3 5.19 0.54 0.047 14. BD ( 1) C 4- H 6 48. RY ( 1) C 3 1.16 1.42 0.036 15. BD ( 1) C 4- H 7 16. LV ( 1) C 3 28.77 0.38 0.093 15. BD ( 1) C 4- H 7 21. BD*( 1) C 2- C 3 2.30 1.24 0.048 15. BD ( 1) C 4- H 7 27. BD*( 1) C 4- H 7 0.61 0.89 0.021 15. BD ( 1) C 4- H 7 53. RY ( 6) C 3 1.08 1.68 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H7) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.39869 2. CR ( 1) C 2 2.00000 -10.45106 3. CR ( 1) C 3 2.00000 -10.51853 4. CR ( 1) C 4 1.99999 -10.43691 5. BD ( 1) C 1- C 2 1.92263 -0.75706 16(v),24(v),21(g),49(v) 23(g),17(g) 6. BD ( 1) C 1- H 9 1.96868 -0.66355 22(v),21(v),39(v),16(r) 7. BD ( 1) C 1- H 10 1.96868 -0.66355 22(v),21(v),39(v),16(r) 8. BD ( 1) C 1- H 11 1.99020 -0.67193 23(v) 9. BD ( 1) C 2- C 3 1.99146 -0.93853 24(g),17(g),28(v),23(g) 59(v) 10. BD ( 2) C 2- C 3 1.97249 -0.53595 25(v),26(v),18(v),19(v) 58(v),29(v) 11. BD ( 1) C 2- H 8 1.88231 -0.71311 16(v),24(v),20(v),50(v) 21(g),28(v),23(g) 12. BD ( 1) C 3- C 4 1.99456 -0.87603 21(g),38(v) 13. BD ( 1) C 4- H 5 1.95389 -0.70238 22(v),16(v),21(v),48(v) 14. BD ( 1) C 4- H 6 1.95389 -0.70238 22(v),16(v),21(v),48(v) 15. BD ( 1) C 4- H 7 1.87487 -0.69878 16(v),21(v),53(v),27(g) ------ non-Lewis ---------------------------------- 16. LV ( 1) C 3 0.34659 -0.31856 17. BD*( 1) C 1- C 2 0.00549 0.17434 18. BD*( 1) C 1- H 9 0.00491 0.27932 19. BD*( 1) C 1- H 10 0.00491 0.27932 20. BD*( 1) C 1- H 11 0.00338 0.28260 21. BD*( 1) C 2- C 3 0.01492 0.54271 22. BD*( 2) C 2- C 3 0.07989 -0.16421 23. BD*( 1) C 2- H 8 0.01307 0.22643 24. BD*( 1) C 3- C 4 0.00817 0.26748 25. BD*( 1) C 4- H 5 0.01077 0.24262 26. BD*( 1) C 4- H 6 0.01077 0.24262 27. BD*( 1) C 4- H 7 0.00295 0.18755 28. RY ( 1) C 1 0.00274 0.54043 29. RY ( 2) C 1 0.00061 1.06424 30. RY ( 3) C 1 0.00034 0.59469 31. RY ( 4) C 1 0.00001 2.67891 32. RY ( 5) C 1 0.00000 1.65914 33. RY ( 6) C 1 0.00000 1.16075 34. RY ( 7) C 1 0.00000 2.11365 35. RY ( 8) C 1 0.00000 1.71636 36. RY ( 9) C 1 0.00000 2.10785 37. RY (10) C 1 0.00000 1.85623 38. RY ( 1) C 2 0.00225 0.76173 39. RY ( 2) C 2 0.00120 1.08005 40. RY ( 3) C 2 0.00115 1.22317 41. RY ( 4) C 2 0.00008 2.08461 42. RY ( 5) C 2 0.00005 1.97467 43. RY ( 6) C 2 0.00003 1.03966 44. RY ( 7) C 2 0.00000 2.36224 45. RY ( 8) C 2 0.00000 1.53202 46. RY ( 9) C 2 0.00000 1.55370 47. RY (10) C 2 0.00000 1.90381 48. RY ( 1) C 3 0.00263 0.71445 49. RY ( 2) C 3 0.00167 0.94805 50. RY ( 3) C 3 0.00131 1.33593 51. RY ( 4) C 3 0.00041 0.78746 52. RY ( 5) C 3 0.00010 1.53462 53. RY ( 6) C 3 0.00008 0.98013 54. RY ( 7) C 3 0.00001 1.51315 55. RY ( 8) C 3 0.00000 3.21992 56. RY ( 9) C 3 0.00000 1.45957 57. RY (10) C 3 0.00000 3.15209 58. RY ( 1) C 4 0.00144 0.99899 59. RY ( 2) C 4 0.00082 0.79027 60. RY ( 3) C 4 0.00005 1.40154 61. RY ( 4) C 4 0.00001 0.80430 62. RY ( 5) C 4 0.00000 2.93010 63. RY ( 6) C 4 0.00000 1.26529 64. RY ( 7) C 4 0.00000 1.68397 65. RY ( 8) C 4 0.00000 1.91934 66. RY ( 9) C 4 0.00000 1.61697 67. RY (10) C 4 0.00000 1.79330 68. RY ( 1) H 5 0.00060 0.44389 69. RY ( 1) H 6 0.00060 0.44389 70. RY ( 1) H 7 0.00022 0.45694 71. RY ( 1) H 8 0.00071 0.41643 72. RY ( 1) H 9 0.00046 0.47525 73. RY ( 1) H 10 0.00046 0.47525 74. RY ( 1) H 11 0.00047 0.46225 ------------------------------- Total Lewis 29.47364 ( 98.2455%) Valence non-Lewis 0.50584 ( 1.6861%) Rydberg non-Lewis 0.02052 ( 0.0684%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 9 S 1 10 S 1 11 D 2 3 S 2 8 S 3 4 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 : 1552592 words of 99971337 available 10 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.52636, f(w)=0.97734 converged after 81 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.52636 0.04793 0.97734 0.98198 0.98198 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 74.21 2 6.20 C 3- C 4, ( C 4- H 7) 3 5.28 C 2- C 3, ( C 2- H 8) 4 3.34 ( C 1- C 2), C 2- C 3 5 1.48 C 3- C 4, ( C 4- H 5) 6 1.48 C 3- C 4, ( C 4- H 6) 7 1.47 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 8 1.47 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3 9 0.74 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 10 0.74 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 2 11 0.50 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 12 0.50 ( C 2- C 3), C 3- C 4, ( C 4- H 6), H 6 13 0.48 C 1- C 2, ( C 1- H 11), ( C 2- H 8), H 8 14 0.30 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 15 0.27 ( C 1- C 2), ( C 2- C 3), C 1, C 2 16 0.26 C 1- C 2, ( C 1- H 11), ( C 2- H 8), H 11 17 0.21 C 2- C 3, ( C 2- H 8), ( C 3- C 4), C 4 18 0.21 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 19 0.21 C 1- C 2, ( C 1- H 10), ( C 2- C 3), H 10 20 0.17 ( C 2- C 3), ( C 3- C 4), C 2, C 3 21 0.16 ( C 1- C 2), ( C 2- C 3), C 2, C 3 22 0.15 ( C 2- C 3), ( C 2- H 8), C 2, H 8 23 0.12 ( C 2- C 3), ( C 2- H 8), C 2, C 3 24-25 0.07 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0027 1.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 c --- 0.8607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6974 i --- 0.1396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2858 2. C t 1.0004 0.0241 2.0237 0.0000 0.0000 0.0000 0.0000 0.9350 0.0000 c 0.8607 --- 1.8517 0.0000 0.0000 0.0000 0.0000 0.6223 0.0000 i 0.1396 --- 0.1719 0.0000 0.0000 0.0000 0.0000 0.3127 0.0000 3. C t 0.0000 2.0237 0.0340 1.1101 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8517 --- 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1719 --- 0.1442 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.1101 0.0051 0.9729 0.9729 0.9373 0.0000 0.0000 c 0.0000 0.0000 0.9660 --- 0.6565 0.6565 0.6275 0.0000 0.0000 i 0.0000 0.0000 0.1442 --- 0.3164 0.3164 0.3098 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9729 0.0050 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6565 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3164 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9729 0.0000 0.0050 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6565 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3164 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9373 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6275 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3098 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 c 0.0000 0.6223 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.3127 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 c 0.6974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9832 0.9926 c 0.6974 0.7186 i 0.2858 0.2740 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0021 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0026 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9594 2.9742 0.9851 2. C 3.9591 3.3348 0.6242 3. C 3.1338 2.8177 0.3161 4. C 3.9932 2.9065 1.0867 5. H 0.9729 0.6565 0.3164 6. H 0.9729 0.6565 0.3164 7. H 0.9373 0.6275 0.3098 8. H 0.9350 0.6223 0.3127 9. H 0.9832 0.6974 0.2858 10. H 0.9832 0.6974 0.2858 11. H 0.9926 0.7186 0.2740 $NRTSTR STR ! Wgt = 74.21% BOND S 1 2 S 1 9 S 1 10 S 1 11 D 2 3 S 2 8 S 3 4 S 4 5 S 4 6 S 4 7 END END $END Maximum scratch memory used by NBO was 1846839 words (14.09 MB) Maximum scratch memory used by G09NBO was 36303 words (0.28 MB) Read Unf file /scratch/webmo-13362/402273/Gau-20584.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H7(+1) protonated 2-butyne Cs NAtoms= 11 NBasis= 74 NBsUse= 74 ICharg= 1 Multip= 1 NE= 30 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= 11 LenBuf= 4000 N= 11 0 0 0 0 Recovered energy= -156.285591765 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C4H7(1+)\BESSELMAN\27-Aug-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C4H7(+1) protonated 2-butyne Cs\\1,1\C\C,1,1.525390935\C,2,1.2763191 52,1,129.4820885\C,3,1.417111291,1,151.5657586,2,180.,0\H,4,1.09726927 6,3,113.2948368,2,114.6495616,0\H,4,1.097269276,3,113.2948368,2,-114.6 495616,0\H,4,1.114216788,3,103.4963022,2,0.,0\H,2,1.101954603,1,117.50 33459,3,180.,0\H,1,1.09404981,2,108.0547232,3,121.1102088,0\H,1,1.0940 4981,2,108.0547232,3,-121.1102088,0\H,1,1.089792267,2,111.7341248,3,0. ,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-156.2855918\RMSD=6.935e-09 \Dipole=0.2571872,0.,0.5186593\Quadrupole=2.2434494,-5.046837,2.803387 6,0.,4.5011857,0.\PG=CS [SG(C4H3),X(H4)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:27:03 2019.