Entering Link 1 = C:\G03W\l1.exe PID= 4068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Nov-2010 ****************************************** %chk=ts_orbitals_try1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # hf/3-21g geom=connectivity pop=(full,nbo) gfprint --------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------- ts_orbitals_try1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 1 B7 4 A6 6 D5 0 C 1 B8 4 A7 6 D6 0 H 9 B9 1 A8 4 D7 0 C 9 B10 1 A9 4 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 6 B13 4 A12 1 D11 0 H 14 B14 6 A13 4 D12 0 H 14 B15 6 A14 4 D13 0 Variables: B1 1.10075 B2 1.09886 B3 1.38184 B4 1.10183 B5 1.39746 B6 1.10183 B7 2.40208 B8 2.11941 B9 1.1002 B10 1.38293 B11 1.09962 B12 1.10019 B13 1.38188 B14 1.10076 B15 1.09886 A1 114.74474 A2 119.99829 A3 119.64503 A4 121.18664 A5 118.39373 A6 89.69746 A7 99.33204 A8 90.17311 A9 109.94809 A10 120.00067 A11 119.98752 A12 121.182 A13 121.23953 A14 120.00166 D1 -157.76191 D2 0.64557 D3 -169.08915 D4 169.86322 D5 -85.35151 D6 -59.76056 D7 174.02937 D8 51.83123 D9 -103.18408 D10 102.31847 D11 0.00772 D12 -34.62598 D13 169.10266 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100751 3 1 0 0.997966 0.000000 -0.459958 4 6 0 -1.091115 -0.452911 -0.716821 5 1 0 -0.952092 -0.822710 -1.745392 6 6 0 -2.394253 -0.258513 -0.251060 7 1 0 -3.232340 -0.482590 -0.930345 8 1 0 -0.232933 2.156381 -1.032362 9 6 0 -0.451607 2.070316 0.041839 10 1 0 0.403578 2.246738 0.711141 11 6 0 -1.741232 2.262692 0.502645 12 1 0 -2.548029 2.502045 -0.205136 13 1 0 -1.911650 2.592274 1.538382 14 6 0 -2.637561 0.393646 0.942704 15 1 0 -1.953256 0.291462 1.798828 16 1 0 -3.661084 0.695062 1.205470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100751 0.000000 3 H 1.098862 1.852498 0.000000 4 C 1.381844 2.167770 2.152990 0.000000 5 H 2.151679 3.111891 2.476271 1.101834 0.000000 6 C 2.421220 2.761642 3.408462 1.397459 2.152016 7 H 3.398008 3.847891 4.283649 2.152050 2.445305 8 H 2.402084 3.042106 2.548085 2.764859 3.146519 9 C 2.119412 2.368850 2.576678 2.711311 3.437191 10 H 2.390905 2.315708 2.602422 3.400189 4.158594 11 C 2.899019 2.917086 3.680975 3.047006 3.898220 12 H 3.576977 3.802371 4.347326 3.334094 3.996674 13 H 3.569441 3.250509 4.379396 3.877159 4.833843 14 C 2.828494 2.671454 3.916564 2.421193 3.397968 15 H 2.671318 2.094629 3.727837 2.761497 3.847753 16 H 3.916606 3.727950 4.996349 3.408487 4.283674 6 7 8 9 10 6 C 0.000000 7 H 1.101830 0.000000 8 H 3.333684 3.996376 0.000000 9 C 3.046819 3.898070 1.099606 0.000000 10 H 3.876850 4.833591 1.858255 1.100196 0.000000 11 C 2.711269 3.437068 2.154649 1.382926 2.154979 12 H 2.765219 3.146785 2.482631 2.154617 3.101085 13 H 3.400293 4.158559 3.101100 2.154950 2.482741 14 C 1.381877 2.151712 3.576361 2.898479 3.568767 15 H 2.167716 3.111848 3.801720 2.916553 3.249743 16 H 2.153056 2.476367 4.346903 3.680504 4.378760 11 12 13 14 15 11 C 0.000000 12 H 1.099621 0.000000 13 H 1.100190 1.858218 0.000000 14 C 2.119055 2.402270 2.390762 0.000000 15 H 2.368711 3.042418 2.315879 1.100756 0.000000 16 H 2.576288 2.548311 2.602068 1.098862 1.852470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386014 -1.413782 0.512233 2 1 0 -0.091142 -1.047431 1.507467 3 1 0 -0.276199 -2.497855 0.370026 4 6 0 -1.256167 -0.696814 -0.286694 5 1 0 -1.844903 -1.219743 -1.057391 6 6 0 -1.253978 0.700643 -0.286612 7 1 0 -1.841095 1.225559 -1.057187 8 1 0 1.298669 -1.243216 -1.191514 9 6 0 1.454921 -0.693552 -0.252053 10 1 0 1.998812 -1.244300 0.529797 11 6 0 1.457048 0.689372 -0.252083 12 1 0 1.302784 1.239412 -1.191671 13 1 0 2.002779 1.238438 0.529660 14 6 0 -0.381413 1.414708 0.512340 15 1 0 -0.087797 1.047195 1.507522 16 1 0 -0.268279 2.498488 0.370500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764683 3.8583881 2.4541858 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 -0.729461593768 -2.671660383353 0.967980169477 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -0.729461593768 -2.671660383353 0.967980169477 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.729461593768 -2.671660383353 0.967980169477 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 -0.172233705030 -1.979357748490 2.848699861376 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 -0.172233705030 -1.979357748490 2.848699861376 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 -0.521940483517 -4.720261552248 0.699247700793 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 -0.521940483517 -4.720261552248 0.699247700793 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 -2.373811960878 -1.316788161358 -0.541772771660 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 -2.373811960878 -1.316788161358 -0.541772771660 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 -2.373811960878 -1.316788161358 -0.541772771660 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -3.486360537379 -2.304980087894 -1.998178980959 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -3.486360537379 -2.304980087894 -1.998178980959 0.1831915800D+00 0.1000000000D+01 Atom C6 Shell 13 S 3 bf 25 - 25 -2.369675919245 1.324022859409 -0.541617608849 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 14 SP 2 bf 26 - 29 -2.369675919245 1.324022859409 -0.541617608849 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 15 SP 1 bf 30 - 33 -2.369675919245 1.324022859409 -0.541617608849 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 16 S 2 bf 34 - 34 -3.479165933802 2.315971014796 -1.997793124562 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 17 S 1 bf 35 - 35 -3.479165933802 2.315971014796 -1.997793124562 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 18 S 2 bf 36 - 36 2.454129576461 -2.349338696963 -2.251635402665 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 19 S 1 bf 37 - 37 2.454129576461 -2.349338696963 -2.251635402665 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 20 S 3 bf 38 - 38 2.749401893128 -1.310622670784 -0.476311350645 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 21 SP 2 bf 39 - 42 2.749401893128 -1.310622670784 -0.476311350645 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 22 SP 1 bf 43 - 46 2.749401893128 -1.310622670784 -0.476311350645 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 3.777206580592 -2.351386189833 1.001170828991 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 3.777206580592 -2.351386189833 1.001170828991 0.1831915800D+00 0.1000000000D+01 Atom C11 Shell 25 S 3 bf 49 - 49 2.753420758218 1.302724942737 -0.476367839293 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C11 Shell 26 SP 2 bf 50 - 53 2.753420758218 1.302724942737 -0.476367839293 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C11 Shell 27 SP 1 bf 54 - 57 2.753420758218 1.302724942737 -0.476367839293 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 28 S 2 bf 58 - 58 2.461904359841 2.342148304504 -2.251931731389 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 29 S 1 bf 59 - 59 2.461904359841 2.342148304504 -2.251931731389 0.1831915800D+00 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 3.784703576057 2.340308676559 1.000912293107 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 3.784703576057 2.340308676559 1.000912293107 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 -0.720766183232 2.673411100851 0.968182782986 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 -0.720766183232 2.673411100851 0.968182782986 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 -0.720766183232 2.673411100851 0.968182782986 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 -0.165912484834 1.978911755562 2.848804099415 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 -0.165912484834 1.978911755562 2.848804099415 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 -0.506972913729 4.721458398989 0.700144163803 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 -0.506972913729 4.721458398989 0.700144163803 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6256563616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.597537679 A.U. after 5 cycles Convg = 0.3639D-04 -V/T = 2.0036 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18132 -11.18080 -11.17045 -11.17014 -11.15941 Alpha occ. eigenvalues -- -11.15899 -1.09669 -1.00872 -0.97528 -0.84219 Alpha occ. eigenvalues -- -0.78637 -0.70156 -0.66791 -0.63587 -0.58632 Alpha occ. eigenvalues -- -0.56307 -0.55803 -0.51219 -0.50025 -0.47617 Alpha occ. eigenvalues -- -0.47192 -0.30531 -0.29473 Alpha virt. eigenvalues -- 0.14770 0.17391 0.25618 0.27304 0.30560 Alpha virt. eigenvalues -- 0.31954 0.32696 0.33667 0.35058 0.38785 Alpha virt. eigenvalues -- 0.39000 0.43021 0.43822 0.49104 0.53250 Alpha virt. eigenvalues -- 0.60070 0.65519 0.85344 0.90149 0.93068 Alpha virt. eigenvalues -- 0.97091 0.98992 1.01340 1.02560 1.07167 Alpha virt. eigenvalues -- 1.07744 1.08151 1.11523 1.13248 1.19142 Alpha virt. eigenvalues -- 1.21417 1.28470 1.30395 1.30663 1.31006 Alpha virt. eigenvalues -- 1.35221 1.35705 1.37825 1.40541 1.41780 Alpha virt. eigenvalues -- 1.45600 1.54083 1.57623 1.64079 1.66746 Alpha virt. eigenvalues -- 1.80010 1.91760 1.95078 2.21980 2.38138 Alpha virt. eigenvalues -- 2.80719 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.18132 -11.18080 -11.17045 -11.17014 -11.15941 1 1 C 1S -0.69559 0.70067 -0.02043 0.01573 -0.00260 2 2S -0.07369 0.07073 0.00201 -0.00145 -0.00150 3 2PX -0.00128 0.00067 0.00001 -0.00022 0.00021 4 2PY -0.00133 -0.00009 0.00040 -0.00043 0.00002 5 2PZ 0.00026 -0.00048 0.00006 0.00009 -0.00012 6 3S 0.06686 -0.05425 -0.01250 0.00824 0.02106 7 3PX 0.00028 0.00060 -0.00427 0.00427 -0.00633 8 3PY 0.01080 -0.00249 -0.00540 0.00322 0.00967 9 3PZ -0.00541 0.00458 0.00237 -0.00160 -0.00374 10 2 H 1S -0.00123 -0.00007 0.00166 -0.00121 -0.00143 11 2S -0.01123 0.00802 0.00042 -0.00073 -0.00018 12 3 H 1S -0.00010 -0.00012 0.00045 -0.00057 -0.00010 13 2S -0.00710 0.00990 0.00024 0.00013 0.00130 14 4 C 1S -0.00282 -0.00522 0.00984 -0.01271 0.70993 15 2S 0.00118 -0.00298 0.00173 -0.00208 0.07420 16 2PX 0.00015 -0.00071 0.00058 -0.00081 0.00121 17 2PY -0.00114 0.00013 -0.00024 0.00007 0.00117 18 2PZ 0.00053 -0.00101 0.00021 -0.00005 0.00070 19 3S -0.02137 0.01674 0.00233 0.00008 -0.08123 20 3PX -0.01107 0.00633 0.00198 -0.00030 -0.01264 21 3PY 0.00687 -0.00447 0.00029 -0.00015 -0.01760 22 3PZ -0.01017 0.00580 0.00193 -0.00075 -0.01083 23 5 H 1S 0.00023 -0.00077 0.00015 0.00003 -0.00095 24 2S -0.00146 0.00181 0.00098 -0.00073 0.00324 25 6 C 1S 0.00278 -0.00524 -0.01000 -0.01256 -0.68637 26 2S -0.00121 -0.00297 -0.00176 -0.00206 -0.07193 27 2PX -0.00016 -0.00071 -0.00059 -0.00080 -0.00118 28 2PY -0.00114 -0.00012 -0.00024 -0.00007 0.00119 29 2PZ -0.00053 -0.00100 -0.00021 -0.00005 -0.00069 30 3S 0.02150 0.01657 -0.00233 0.00010 0.07991 31 3PX 0.01114 0.00626 -0.00199 -0.00027 0.01244 32 3PY 0.00687 0.00440 0.00029 0.00015 -0.01783 33 3PZ 0.01021 0.00572 -0.00194 -0.00073 0.01074 34 7 H 1S -0.00023 -0.00077 -0.00015 0.00003 0.00090 35 2S 0.00147 0.00180 -0.00099 -0.00072 -0.00296 36 8 H 1S 0.00181 -0.00108 -0.00100 -0.00065 -0.00147 37 2S 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3PZ 0.00029 0.00000 0.00000 0.00005 -0.00008 71 15 H 1S -0.00010 0.00000 0.00001 0.00000 0.00000 72 2S -0.00087 0.00001 0.00023 0.00001 -0.00016 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00003 0.00000 -0.00001 0.00001 -0.00004 51 52 53 54 55 51 2PX 0.21695 52 2PY 0.00000 0.30849 53 2PZ 0.00000 0.00000 0.27275 54 3S 0.00000 0.00000 0.00000 0.79639 55 3PX 0.12850 0.00000 0.00000 0.00000 0.28711 56 3PY 0.00000 0.10018 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.13450 0.00000 0.00000 58 12 H 1S 0.00117 0.01417 0.04210 0.06236 0.00213 59 2S 0.00057 0.01072 0.02985 0.04150 0.00102 60 13 H 1S 0.01429 0.01399 0.02884 0.06114 0.02131 61 2S 0.01130 0.01088 0.02031 0.03902 0.02697 62 14 C 1S 0.00000 0.00000 0.00000 0.00057 0.00056 63 2S 0.00003 0.00000 0.00001 -0.00088 -0.00180 64 2PX 0.00119 0.00009 0.00022 0.00221 0.01424 65 2PY 0.00016 0.00001 0.00003 0.00048 0.00187 66 2PZ 0.00026 0.00002 0.00003 0.00079 0.00366 67 3S 0.00411 -0.00026 0.00022 -0.02857 0.00596 68 3PX 0.01231 0.00086 0.00332 -0.00253 0.03669 69 3PY 0.00290 -0.00024 0.00020 -0.00078 0.00981 70 3PZ 0.00436 0.00022 -0.00056 0.00207 0.01692 71 15 H 1S 0.00000 0.00000 -0.00001 -0.00092 -0.00126 72 2S -0.00065 -0.00003 -0.00091 -0.00442 -0.00589 73 16 H 1S 0.00000 0.00000 0.00000 -0.00044 -0.00067 74 2S -0.00027 -0.00027 -0.00005 -0.00177 -0.00257 56 57 58 59 60 56 3PY 0.12926 57 3PZ 0.00000 0.24974 58 12 H 1S 0.01757 0.06644 0.17782 59 2S 0.01757 0.07091 0.08709 0.11450 60 13 H 1S 0.01587 0.04713 -0.00014 -0.00417 0.17770 61 2S 0.01627 0.04661 -0.00443 -0.01295 0.08990 62 14 C 1S 0.00014 0.00008 0.00000 0.00001 0.00000 63 2S -0.00049 -0.00008 0.00000 -0.00010 0.00000 64 2PX 0.00023 0.00298 -0.00001 -0.00043 -0.00001 65 2PY -0.00014 0.00038 0.00000 0.00000 0.00000 66 2PZ 0.00027 -0.00069 -0.00001 -0.00081 0.00000 67 3S -0.00435 -0.00076 -0.00051 -0.00174 -0.00108 68 3PX -0.00005 0.01233 -0.00157 -0.00532 -0.00154 69 3PY -0.00101 0.00082 0.00000 0.00003 -0.00008 70 3PZ 0.00060 -0.00650 -0.00105 -0.00552 0.00000 71 15 H 1S -0.00018 -0.00152 0.00000 0.00005 0.00000 72 2S -0.00052 -0.00725 0.00004 0.00079 -0.00040 73 16 H 1S -0.00046 -0.00007 0.00000 -0.00010 0.00000 74 2S -0.00136 -0.00047 -0.00004 -0.00014 -0.00006 61 62 63 64 65 61 2S 0.12265 62 14 C 1S 0.00000 2.04073 63 2S -0.00009 0.02156 0.10983 64 2PX -0.00099 0.00000 0.00000 0.23063 65 2PY -0.00001 0.00000 0.00000 0.00000 0.28702 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S -0.00483 -0.07691 0.17716 0.00000 0.00000 68 3PX -0.00702 0.00000 0.00000 0.11162 0.00000 69 3PY -0.00028 0.00000 0.00000 0.00000 0.12281 70 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 71 15 H 1S -0.00026 -0.00100 0.01001 0.00427 0.00666 72 2S -0.00121 0.00081 0.00635 0.00329 0.00455 73 16 H 1S -0.00002 -0.00102 0.01029 0.00056 0.05676 74 2S -0.00007 0.00066 0.00653 0.00034 0.04110 66 67 68 69 70 66 2PZ 0.27725 67 3S 0.00000 0.80019 68 3PX 0.00000 0.00000 0.22277 69 3PY 0.00000 0.00000 0.00000 0.20689 70 3PZ 0.12196 0.00000 0.00000 0.00000 0.21033 71 15 H 1S 0.04619 0.06436 0.00565 0.01446 0.06494 72 2S 0.03278 0.04683 0.00533 0.01457 0.06730 73 16 H 1S 0.00094 0.06042 0.00016 0.08227 0.00235 74 2S 0.00030 0.03795 -0.00064 0.08684 0.00142 71 72 73 74 71 15 H 1S 0.17760 72 2S 0.08750 0.11736 73 16 H 1S -0.00014 -0.00447 0.18027 74 2S -0.00413 -0.01337 0.08853 0.11647 Gross orbital populations: 1 1 1 C 1S 1.98887 2 2S 0.37424 3 2PX 0.44534 4 2PY 0.55474 5 2PZ 0.53542 6 3S 1.04959 7 3PX 0.47475 8 3PY 0.49652 9 3PZ 0.50767 10 2 H 1S 0.46135 11 2S 0.31061 12 3 H 1S 0.46580 13 2S 0.32134 14 4 C 1S 1.98798 15 2S 0.39007 16 2PX 0.49004 17 2PY 0.60301 18 2PZ 0.51354 19 3S 0.89863 20 3PX 0.50897 21 3PY 0.30768 22 3PZ 0.53595 23 5 H 1S 0.46379 24 2S 0.31959 25 6 C 1S 1.98798 26 2S 0.39006 27 2PX 0.49015 28 2PY 0.60290 29 2PZ 0.51354 30 3S 0.89863 31 3PX 0.50839 32 3PY 0.30826 33 3PZ 0.53596 34 7 H 1S 0.46378 35 2S 0.31960 36 8 H 1S 0.46196 37 2S 0.31298 38 9 C 1S 1.98844 39 2S 0.37198 40 2PX 0.42158 41 2PY 0.59326 42 2PZ 0.52974 43 3S 1.03775 44 3PX 0.57521 45 3PY 0.34037 46 3PZ 0.57595 47 10 H 1S 0.46173 48 2S 0.32354 49 11 C 1S 1.98844 50 2S 0.37196 51 2PX 0.42173 52 2PY 0.59312 53 2PZ 0.52973 54 3S 1.03785 55 3PX 0.57509 56 3PY 0.34049 57 3PZ 0.57594 58 12 H 1S 0.46196 59 2S 0.31299 60 13 H 1S 0.46173 61 2S 0.32352 62 14 C 1S 1.98887 63 2S 0.37423 64 2PX 0.44571 65 2PY 0.55438 66 2PZ 0.53539 67 3S 1.04965 68 3PX 0.47430 69 3PY 0.49695 70 3PZ 0.50762 71 15 H 1S 0.46135 72 2S 0.31062 73 16 H 1S 0.46580 74 2S 0.32133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342021 0.397355 0.387231 0.427775 -0.036737 -0.102713 2 H 0.397355 0.469909 -0.022108 -0.051012 0.001568 0.000972 3 H 0.387231 -0.022108 0.473811 -0.044551 -0.002281 0.003134 4 C 0.427775 -0.051012 -0.044551 5.252084 0.402929 0.461127 5 H -0.036737 0.001568 -0.002281 0.402929 0.452912 -0.036718 6 C -0.102713 0.000972 0.003134 0.461127 -0.036718 5.252147 7 H 0.002192 0.000034 -0.000038 -0.036714 -0.001604 0.402931 8 H -0.017017 0.000874 -0.000285 -0.005331 0.000073 0.001284 9 C 0.093505 -0.023692 -0.008422 -0.044274 0.001041 -0.030074 10 H -0.015914 -0.001878 -0.000141 0.000998 -0.000011 0.000200 11 C -0.020737 -0.005241 0.000647 -0.030039 0.000010 -0.044304 12 H 0.001229 0.000014 -0.000018 0.001282 0.000010 -0.005328 13 H 0.001457 0.000247 -0.000014 0.000200 0.000001 0.001000 14 C -0.032356 -0.000365 0.000218 -0.102722 0.002193 0.427766 15 H -0.000364 0.005320 -0.000039 0.000972 0.000034 -0.051020 16 H 0.000218 -0.000039 -0.000001 0.003135 -0.000038 -0.044537 7 8 9 10 11 12 1 C 0.002192 -0.017017 0.093505 -0.015914 -0.020737 0.001229 2 H 0.000034 0.000874 -0.023692 -0.001878 -0.005241 0.000014 3 H -0.000038 -0.000285 -0.008422 -0.000141 0.000647 -0.000018 4 C -0.036714 -0.005331 -0.044274 0.000998 -0.030039 0.001282 5 H -0.001604 0.000073 0.001041 -0.000011 0.000010 0.000010 6 C 0.402931 0.001284 -0.030074 0.000200 -0.044304 -0.005328 7 H 0.452909 0.000010 0.000010 0.000001 0.001040 0.000073 8 H 0.000010 0.466487 0.394659 -0.021699 -0.044560 -0.002625 9 C 0.000010 0.394659 5.380360 0.389478 0.398735 -0.044560 10 H 0.000001 -0.021699 0.389478 0.480140 -0.047111 0.001842 11 C 0.001040 -0.044560 0.398735 -0.047111 5.380439 0.394657 12 H 0.000073 -0.002625 -0.044560 0.001842 0.394657 0.466504 13 H -0.000011 0.001842 -0.047106 -0.002325 0.389472 -0.021704 14 C -0.036734 0.001231 -0.020779 0.001460 0.093505 -0.017013 15 H 0.001569 0.000014 -0.005252 0.000247 -0.023716 0.000874 16 H -0.002280 -0.000018 0.000649 -0.000014 -0.008433 -0.000285 13 14 15 16 1 C 0.001457 -0.032356 -0.000364 0.000218 2 H 0.000247 -0.000365 0.005320 -0.000039 3 H -0.000014 0.000218 -0.000039 -0.000001 4 C 0.000200 -0.102722 0.000972 0.003135 5 H 0.000001 0.002193 0.000034 -0.000038 6 C 0.001000 0.427766 -0.051020 -0.044537 7 H -0.000011 -0.036734 0.001569 -0.002280 8 H 0.001842 0.001231 0.000014 -0.000018 9 C -0.047106 -0.020779 -0.005252 0.000649 10 H -0.002325 0.001460 0.000247 -0.000014 11 C 0.389472 0.093505 -0.023716 -0.008433 12 H -0.021704 -0.017013 0.000874 -0.000285 13 H 0.480139 -0.015921 -0.001877 -0.000143 14 C -0.015921 5.342043 0.397357 0.387223 15 H -0.001877 0.397357 0.469959 -0.022111 16 H -0.000143 0.387223 -0.022111 0.473811 Mulliken atomic charges: 1 1 C -0.427145 2 H 0.228043 3 H 0.212855 4 C -0.235857 5 H 0.216620 6 C -0.235866 7 H 0.216614 8 H 0.225063 9 C -0.434278 10 H 0.214728 11 C -0.434362 12 H 0.225049 13 H 0.214743 14 C -0.427105 15 H 0.228034 16 H 0.212863 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013753 2 H 0.000000 3 H 0.000000 4 C -0.019236 5 H 0.000000 6 C -0.019251 7 H 0.000000 8 H 0.000000 9 C 0.005513 10 H 0.000000 11 C 0.005429 12 H 0.000000 13 H 0.000000 14 C 0.013792 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 584.0562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5967 Y= -0.0009 Z= 0.1051 Tot= 0.6059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9814 YY= -36.0135 ZZ= -37.8026 XY= 0.0113 XZ= 3.3505 YZ= -0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0489 YY= 2.9190 ZZ= 1.1299 XY= 0.0113 XZ= 3.3505 YZ= -0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2210 YYY= -0.0070 ZZZ= 0.7957 XYY= 1.5533 XXY= 0.0074 XXZ= -2.0373 XZZ= 1.0088 YZZ= -0.0021 YYZ= -1.5394 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.4560 YYYY= -306.9694 ZZZZ= -104.2039 XXXY= 0.0562 XXXZ= 21.4256 YYYX= 0.0473 YYYZ= -0.0254 ZZZX= 4.8007 ZZZY= -0.0094 XXYY= -116.6364 XXZZ= -77.7080 YYZZ= -71.7062 XXYZ= -0.0140 YYXZ= 6.3500 ZZXY= 0.0035 N-N= 2.286256563616D+02 E-N=-9.952037530043D+02 KE= 2.307647197684D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.18132 15.88229 2 (A)--O -11.18080 15.87773 3 (A)--O -11.17045 15.87743 4 (A)--O -11.17014 15.87784 5 (A)--O -11.15941 15.87479 6 (A)--O -11.15899 15.87403 7 (A)--O -1.09669 1.41075 8 (A)--O -1.00872 1.50359 9 (A)--O -0.97528 1.47833 10 (A)--O -0.84219 1.35765 11 (A)--O -0.78637 1.25685 12 (A)--O -0.70156 1.26058 13 (A)--O -0.66791 0.89738 14 (A)--O -0.63587 0.93451 15 (A)--O -0.58632 1.19106 16 (A)--O -0.56307 1.20692 17 (A)--O -0.55803 1.09241 18 (A)--O -0.51219 1.09746 19 (A)--O -0.50025 1.12275 20 (A)--O -0.47617 0.98707 21 (A)--O -0.47192 1.12185 22 (A)--O -0.30531 1.06956 23 (A)--O -0.29473 1.12955 24 (A)--V 0.14770 1.28107 25 (A)--V 0.17391 1.28187 26 (A)--V 0.25618 0.95155 27 (A)--V 0.27304 0.87458 28 (A)--V 0.30560 0.85287 29 (A)--V 0.31954 1.15295 30 (A)--V 0.32696 1.02419 31 (A)--V 0.33667 1.37149 32 (A)--V 0.35058 1.12546 33 (A)--V 0.38785 1.24912 34 (A)--V 0.39000 0.99951 35 (A)--V 0.43021 1.04869 36 (A)--V 0.43822 1.14077 37 (A)--V 0.49104 1.47280 38 (A)--V 0.53250 1.38283 39 (A)--V 0.60070 1.73171 40 (A)--V 0.65519 1.46754 41 (A)--V 0.85344 1.95548 42 (A)--V 0.90149 1.99324 43 (A)--V 0.93068 2.10556 44 (A)--V 0.97091 2.33855 45 (A)--V 0.98992 2.52818 46 (A)--V 1.01340 2.22866 47 (A)--V 1.02560 2.77333 48 (A)--V 1.07167 2.62787 49 (A)--V 1.07744 2.34695 50 (A)--V 1.08151 2.66652 51 (A)--V 1.11523 2.78473 52 (A)--V 1.13248 2.60551 53 (A)--V 1.19142 2.95331 54 (A)--V 1.21417 2.99481 55 (A)--V 1.28470 3.11757 56 (A)--V 1.30395 3.29928 57 (A)--V 1.30663 3.30996 58 (A)--V 1.31006 3.49966 59 (A)--V 1.35221 3.02823 60 (A)--V 1.35705 3.09091 61 (A)--V 1.37825 3.13056 62 (A)--V 1.40541 3.29374 63 (A)--V 1.41780 2.95781 64 (A)--V 1.45600 3.08306 65 (A)--V 1.54083 2.59377 66 (A)--V 1.57623 2.74109 67 (A)--V 1.64079 2.60769 68 (A)--V 1.66746 3.09080 69 (A)--V 1.80010 2.90351 70 (A)--V 1.91760 3.31771 71 (A)--V 1.95078 3.32083 72 (A)--V 2.21980 3.26581 73 (A)--V 2.38138 3.49013 74 (A)--V 2.80719 3.79103 Total kinetic energy from orbitals= 2.307647197684D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ts_orbitals_try1 Storage needed: 17286 in NPA, 22391 in NBO ( 32767204 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99870 -11.02215 2 C 1 S Val( 2S) 1.05927 -0.26663 3 C 1 S Ryd( 3S) 0.00145 2.09901 4 C 1 px Val( 2p) 0.99632 -0.04934 5 C 1 px Ryd( 3p) 0.00482 1.07857 6 C 1 py Val( 2p) 1.19636 -0.06853 7 C 1 py Ryd( 3p) 0.00482 1.25810 8 C 1 pz Val( 2p) 1.15891 -0.06995 9 C 1 pz Ryd( 3p) 0.00291 1.10956 10 H 2 S Val( 1S) 0.76321 0.15333 11 H 2 S Ryd( 2S) 0.00089 1.04590 12 H 3 S Val( 1S) 0.76345 0.15960 13 H 3 S Ryd( 2S) 0.00064 0.95611 14 C 4 S Cor( 1S) 1.99852 -10.97883 15 C 4 S Val( 2S) 0.93948 -0.16506 16 C 4 S Ryd( 3S) 0.00086 1.87518 17 C 4 px Val( 2p) 1.08650 -0.04966 18 C 4 px Ryd( 3p) 0.00377 1.19798 19 C 4 py Val( 2p) 1.10862 -0.02683 20 C 4 py Ryd( 3p) 0.00571 1.13241 21 C 4 pz Val( 2p) 1.13513 -0.05303 22 C 4 pz Ryd( 3p) 0.00481 1.28092 23 H 5 S Val( 1S) 0.76423 0.17499 24 H 5 S Ryd( 2S) 0.00067 0.92917 25 C 6 S Cor( 1S) 1.99852 -10.97882 26 C 6 S Val( 2S) 0.93948 -0.16506 27 C 6 S Ryd( 3S) 0.00086 1.87520 28 C 6 px Val( 2p) 1.08630 -0.04960 29 C 6 px Ryd( 3p) 0.00377 1.19749 30 C 6 py Val( 2p) 1.10885 -0.02686 31 C 6 py Ryd( 3p) 0.00570 1.13295 32 C 6 pz Val( 2p) 1.13514 -0.05303 33 C 6 pz Ryd( 3p) 0.00481 1.28088 34 H 7 S Val( 1S) 0.76423 0.17499 35 H 7 S Ryd( 2S) 0.00067 0.92917 36 H 8 S Val( 1S) 0.75582 0.17072 37 H 8 S Ryd( 2S) 0.00085 0.98933 38 C 9 S Cor( 1S) 1.99860 -11.01113 39 C 9 S Val( 2S) 1.06308 -0.27642 40 C 9 S Ryd( 3S) 0.00186 2.04508 41 C 9 px Val( 2p) 1.04333 -0.05150 42 C 9 px Ryd( 3p) 0.00390 1.16901 43 C 9 py Val( 2p) 1.14151 -0.07128 44 C 9 py Ryd( 3p) 0.00475 0.99420 45 C 9 pz Val( 2p) 1.21900 -0.06392 46 C 9 pz Ryd( 3p) 0.00379 1.28691 47 H 10 S Val( 1S) 0.76265 0.15795 48 H 10 S Ryd( 2S) 0.00080 0.98795 49 C 11 S Cor( 1S) 1.99860 -11.01113 50 C 11 S Val( 2S) 1.06310 -0.27643 51 C 11 S Ryd( 3S) 0.00186 2.04531 52 C 11 px Val( 2p) 1.04354 -0.05153 53 C 11 px Ryd( 3p) 0.00390 1.16880 54 C 11 py Val( 2p) 1.14134 -0.07128 55 C 11 py Ryd( 3p) 0.00475 0.99433 56 C 11 pz Val( 2p) 1.21901 -0.06394 57 C 11 pz Ryd( 3p) 0.00379 1.28694 58 H 12 S Val( 1S) 0.75582 0.17071 59 H 12 S Ryd( 2S) 0.00085 0.98929 60 H 13 S Val( 1S) 0.76263 0.15796 61 H 13 S Ryd( 2S) 0.00080 0.98794 62 C 14 S Cor( 1S) 1.99870 -11.02215 63 C 14 S Val( 2S) 1.05929 -0.26665 64 C 14 S Ryd( 3S) 0.00145 2.09915 65 C 14 px Val( 2p) 0.99652 -0.04936 66 C 14 px Ryd( 3p) 0.00481 1.07806 67 C 14 py Val( 2p) 1.19617 -0.06851 68 C 14 py Ryd( 3p) 0.00482 1.25868 69 C 14 pz Val( 2p) 1.15886 -0.06995 70 C 14 pz Ryd( 3p) 0.00291 1.10950 71 H 15 S Val( 1S) 0.76322 0.15332 72 H 15 S Ryd( 2S) 0.00089 1.04594 73 H 16 S Val( 1S) 0.76344 0.15962 74 H 16 S Ryd( 2S) 0.00064 0.95612 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42356 1.99870 4.41086 0.01399 6.42356 H 2 0.23590 0.00000 0.76321 0.00089 0.76410 H 3 0.23591 0.00000 0.76345 0.00064 0.76409 C 4 -0.28339 1.99852 4.26973 0.01514 6.28339 H 5 0.23510 0.00000 0.76423 0.00067 0.76490 C 6 -0.28343 1.99852 4.26976 0.01514 6.28343 H 7 0.23510 0.00000 0.76423 0.00067 0.76490 H 8 0.24333 0.00000 0.75582 0.00085 0.75667 C 9 -0.47982 1.99860 4.46692 0.01430 6.47982 H 10 0.23655 0.00000 0.76265 0.00080 0.76345 C 11 -0.47989 1.99860 4.46699 0.01430 6.47989 H 12 0.24333 0.00000 0.75582 0.00085 0.75667 H 13 0.23657 0.00000 0.76263 0.00080 0.76343 C 14 -0.42353 1.99870 4.41084 0.01399 6.42353 H 15 0.23590 0.00000 0.76322 0.00089 0.76410 H 16 0.23593 0.00000 0.76344 0.00064 0.76407 ======================================================================= * Total * 0.00000 11.99164 33.91380 0.09456 46.00000 Natural Population -------------------------------------------------------- Core 11.99164 ( 99.9303% of 12) Valence 33.91380 ( 99.7465% of 34) Natural Minimal Basis 45.90544 ( 99.7944% of 46) Natural Rydberg Basis 0.09456 ( 0.2056% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.35)3p( 0.01) H 2 1S( 0.76) H 3 1S( 0.76) C 4 [core]2S( 0.94)2p( 3.33)3p( 0.01) H 5 1S( 0.76) C 6 [core]2S( 0.94)2p( 3.33)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) C 9 [core]2S( 1.06)2p( 3.40)3p( 0.01) H 10 1S( 0.76) C 11 [core]2S( 1.06)2p( 3.40)3p( 0.01) H 12 1S( 0.76) H 13 1S( 0.76) C 14 [core]2S( 1.06)2p( 3.35)3p( 0.01) H 15 1S( 0.76) H 16 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.88268 3.11732 6 14 0 3 3 3 0.47 2(2) 1.90 42.88268 3.11732 6 14 0 3 3 3 0.47 3(1) 1.80 42.88268 3.11732 6 14 0 3 3 3 0.47 4(2) 1.80 42.88268 3.11732 6 14 0 3 3 3 0.47 5(1) 1.70 43.52261 2.47739 6 15 0 2 2 3 0.47 6(2) 1.70 43.52261 2.47739 6 15 0 2 2 3 0.47 7(1) 1.60 44.73501 1.26499 6 17 0 0 0 3 0.47 8(2) 1.60 44.82836 1.17164 6 17 0 0 0 3 0.45 9(3) 1.60 44.73501 1.26499 6 17 0 0 0 3 0.47 10(4) 1.60 44.82836 1.17164 6 17 0 0 0 3 0.45 11(1) 1.50 44.82836 1.17164 6 17 0 0 0 3 0.45 12(2) 1.50 44.73501 1.26499 6 17 0 0 0 3 0.47 13(3) 1.50 44.82836 1.17164 6 17 0 0 0 3 0.45 14(1) 1.60 44.82836 1.17164 6 17 0 0 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 14 -------------------------------------------------------- Core 11.99159 ( 99.930% of 12) Valence Lewis 32.83676 ( 96.579% of 34) ================== ============================ Total Lewis 44.82836 ( 97.453% of 46) ----------------------------------------------------- Valence non-Lewis 1.11597 ( 2.426% of 46) Rydberg non-Lewis 0.05568 ( 0.121% of 46) ================== ============================ Total non-Lewis 1.17164 ( 2.547% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97809) BD ( 1) C 1 - H 2 ( 61.87%) 0.7866* C 1 s( 28.03%)p 2.57( 71.97%) -0.0001 0.5294 -0.0094 0.1605 -0.0016 0.2648 -0.0251 0.7893 0.0095 ( 38.13%) 0.6175* H 2 s(100.00%) 1.0000 0.0015 2. (1.98993) BD ( 1) C 1 - H 3 ( 61.79%) 0.7861* C 1 s( 29.10%)p 2.44( 70.90%) 0.0000 -0.5394 0.0061 -0.0560 -0.0047 0.8348 0.0006 0.0934 -0.0161 ( 38.21%) 0.6181* H 3 s(100.00%) -1.0000 -0.0003 3. (1.98560) BD ( 1) C 1 - C 4 ( 49.91%) 0.7065* C 1 s( 36.24%)p 1.76( 63.76%) 0.0003 0.6015 0.0240 -0.5419 -0.0464 0.3991 0.0114 -0.4262 -0.0266 ( 50.09%) 0.7078* C 4 s( 35.41%)p 1.82( 64.59%) 0.0000 0.5950 0.0104 0.4598 0.0072 -0.4326 -0.0404 0.4956 0.0057 4. (1.67039) BD ( 1) C 1 - C 9 ( 48.11%) 0.6936* C 1 s( 6.57%)p14.22( 93.43%) -0.0008 -0.2561 0.0106 -0.8214 0.0334 -0.2690 0.0225 0.4302 -0.0242 ( 51.89%) 0.7203* C 9 s( 6.28%)p14.92( 93.72%) -0.0015 -0.2504 0.0108 0.8720 -0.0429 0.1934 0.0007 -0.3705 0.0190 5. (1.98207) BD ( 1) C 4 - H 5 ( 61.81%) 0.7862* C 4 s( 29.33%)p 2.41( 70.67%) -0.0004 0.5413 -0.0161 -0.4613 0.0062 -0.4046 0.0074 -0.5743 0.0146 ( 38.19%) 0.6180* H 5 s(100.00%) 1.0000 0.0007 6. (1.98087) BD ( 1) C 4 - C 6 ( 50.00%) 0.7071* C 4 s( 35.22%)p 1.84( 64.78%) 0.0000 0.5934 0.0086 -0.0762 -0.0213 0.7980 0.0289 0.0577 -0.0235 ( 50.00%) 0.7071* C 6 s( 35.22%)p 1.84( 64.78%) 0.0000 0.5934 0.0086 -0.0787 -0.0214 -0.7978 -0.0288 0.0576 -0.0235 7. (1.72131) BD ( 2) C 4 - C 6 ( 50.00%) 0.7071* C 4 s( 0.08%)p99.99( 99.92%) 0.0002 0.0281 0.0037 0.7542 -0.0264 0.0976 0.0029 -0.6480 0.0181 ( 50.00%) 0.7071* C 6 s( 0.08%)p99.99( 99.92%) 0.0002 0.0281 0.0037 0.7538 -0.0264 -0.0999 -0.0028 -0.6480 0.0181 8. (1.98207) BD ( 1) C 6 - H 7 ( 61.81%) 0.7862* C 6 s( 29.33%)p 2.41( 70.67%) -0.0004 0.5414 -0.0161 -0.4601 0.0062 0.4061 -0.0075 -0.5742 0.0146 ( 38.19%) 0.6180* H 7 s(100.00%) 1.0000 0.0007 9. (1.98560) BD ( 1) C 6 - C 14 ( 50.09%) 0.7077* C 6 s( 35.41%)p 1.82( 64.59%) 0.0000 0.5950 0.0104 0.4613 0.0073 0.4311 0.0404 0.4956 0.0057 ( 49.91%) 0.7065* C 14 s( 36.24%)p 1.76( 63.76%) 0.0003 0.6015 0.0240 -0.5433 -0.0464 -0.3972 -0.0112 -0.4263 -0.0266 10. (1.98487) BD ( 1) H 8 - C 9 ( 37.82%) 0.6150* H 8 s(100.00%) 1.0000 0.0007 ( 62.18%) 0.7886* C 9 s( 28.84%)p 2.47( 71.16%) -0.0002 0.5369 -0.0088 -0.0672 0.0127 -0.4077 -0.0106 -0.7353 0.0046 11. (1.97927) BD ( 1) C 9 - H 10 ( 61.73%) 0.7857* C 9 s( 28.01%)p 2.57( 71.99%) -0.0002 0.5292 -0.0091 0.4835 0.0057 -0.4051 -0.0107 0.5672 -0.0136 ( 38.27%) 0.6187* H 10 s(100.00%) 1.0000 0.0006 12. (1.99410) BD ( 1) C 9 - C 11 ( 50.00%) 0.7071* C 9 s( 36.85%)p 1.71( 63.15%) 0.0002 0.6064 0.0268 -0.0006 0.0085 0.7928 0.0539 0.0023 -0.0027 ( 50.00%) 0.7071* C 11 s( 36.84%)p 1.71( 63.16%) 0.0002 0.6064 0.0268 -0.0031 0.0084 -0.7928 -0.0540 0.0024 -0.0027 13. (1.98486) BD ( 1) C 11 - H 12 ( 62.18%) 0.7886* C 11 s( 28.83%)p 2.47( 71.17%) -0.0002 0.5369 -0.0087 -0.0657 0.0128 0.4078 0.0106 -0.7353 0.0046 ( 37.82%) 0.6150* H 12 s(100.00%) 1.0000 0.0007 14. (1.97926) BD ( 1) C 11 - H 13 ( 61.73%) 0.7857* C 11 s( 28.01%)p 2.57( 71.99%) -0.0002 0.5291 -0.0091 0.4848 0.0057 0.4036 0.0107 0.5671 -0.0136 ( 38.27%) 0.6187* H 13 s(100.00%) 1.0000 0.0006 15. (1.67046) BD ( 1) C 11 - C 14 ( 51.89%) 0.7203* C 11 s( 6.29%)p14.90( 93.71%) 0.0015 0.2505 -0.0108 -0.8713 0.0429 0.1962 0.0006 0.3704 -0.0190 ( 48.11%) 0.6936* C 14 s( 6.58%)p14.20( 93.42%) 0.0008 0.2562 -0.0106 0.8205 -0.0333 -0.2714 0.0226 -0.4303 0.0242 16. (1.97809) BD ( 1) C 14 - H 15 ( 61.87%) 0.7866* C 14 s( 28.03%)p 2.57( 71.97%) -0.0001 0.5293 -0.0094 0.1596 -0.0015 -0.2655 0.0251 0.7893 0.0095 ( 38.13%) 0.6175* H 15 s(100.00%) 1.0000 0.0015 17. (1.98992) BD ( 1) C 14 - H 16 ( 61.79%) 0.7861* C 14 s( 29.10%)p 2.44( 70.90%) 0.0000 0.5394 -0.0061 0.0585 0.0047 0.8346 0.0006 -0.0931 0.0161 ( 38.21%) 0.6181* H 16 s(100.00%) 1.0000 0.0003 18. (1.99870) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0005 0.0000 -0.0003 0.0000 0.0005 0.0000 19. (1.99853) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0003 0.0000 -0.0002 0.0000 -0.0001 0.0000 20. (1.99853) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0003 0.0000 0.0002 0.0000 -0.0001 0.0000 21. (1.99857) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0014 -0.0001 0.0000 0.0000 -0.0006 0.0000 22. (1.99857) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0014 -0.0001 0.0000 0.0000 -0.0006 0.0000 23. (1.99870) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0005 0.0000 0.0003 0.0000 0.0005 0.0000 24. (0.00411) RY*( 1) C 1 s( 2.23%)p43.77( 97.77%) 0.0000 0.0168 0.1485 0.0189 0.2019 0.0167 0.9161 0.0068 0.3114 25. (0.00158) RY*( 2) C 1 s( 0.27%)p99.99( 99.73%) 0.0000 -0.0246 0.0457 0.0227 -0.8597 -0.0315 0.3163 0.0360 -0.3943 26. (0.00118) RY*( 3) C 1 s( 35.53%)p 1.81( 64.47%) 0.0000 0.0146 0.5959 0.0426 0.3775 -0.0037 0.0587 0.0010 -0.7049 27. (0.00009) RY*( 4) C 1 s( 62.02%)p 0.61( 37.98%) 28. (0.00089) RY*( 1) H 2 s(100.00%) -0.0015 1.0000 29. (0.00064) RY*( 1) H 3 s(100.00%) -0.0003 1.0000 30. (0.00530) RY*( 1) C 4 s( 0.47%)p99.99( 99.53%) 0.0000 0.0053 0.0685 0.0054 0.5397 0.0233 0.2618 0.0119 0.7967 31. (0.00330) RY*( 2) C 4 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0002 0.0502 -0.0133 0.4212 0.0446 -0.9039 -0.0294 0.0066 32. (0.00096) RY*( 3) C 4 s( 17.74%)p 4.64( 82.26%) 0.0000 0.0022 0.4211 0.0187 0.6331 -0.0143 0.3139 -0.0182 -0.5677 33. (0.00019) RY*( 4) C 4 s( 81.50%)p 0.23( 18.50%) 0.0000 -0.0044 0.9028 -0.0242 -0.3594 -0.0079 -0.1157 -0.0046 0.2044 34. (0.00067) RY*( 1) H 5 s(100.00%) -0.0007 1.0000 35. (0.00530) RY*( 1) C 6 s( 0.47%)p99.99( 99.53%) 0.0000 0.0053 0.0684 0.0053 0.5389 -0.0233 -0.2635 0.0118 0.7967 36. (0.00330) RY*( 2) C 6 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0002 0.0502 -0.0134 0.4240 -0.0446 0.9026 -0.0294 0.0067 37. (0.00096) RY*( 3) C 6 s( 17.72%)p 4.64( 82.28%) 0.0000 0.0022 0.4209 0.0187 0.6323 0.0142 -0.3159 -0.0182 -0.5678 38. (0.00019) RY*( 4) C 6 s( 81.52%)p 0.23( 18.48%) 0.0000 -0.0044 0.9029 -0.0242 -0.3588 0.0080 0.1168 -0.0046 0.2042 39. (0.00067) RY*( 1) H 7 s(100.00%) -0.0007 1.0000 40. (0.00085) RY*( 1) H 8 s(100.00%) -0.0007 1.0000 41. (0.00366) RY*( 1) C 9 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0002 0.0643 -0.0073 -0.4447 -0.0051 0.0713 -0.0117 -0.8904 42. (0.00173) RY*( 2) C 9 s( 33.13%)p 2.02( 66.87%) 0.0000 0.0148 0.5754 -0.0303 -0.6765 -0.0374 0.2244 0.0150 0.3977 43. (0.00170) RY*( 3) C 9 s( 0.15%)p99.99( 99.85%) 0.0000 0.0277 0.0271 -0.0138 -0.2637 0.0463 -0.9609 0.0052 0.0565 44. (0.00020) RY*( 4) C 9 s( 66.34%)p 0.51( 33.66%) 0.0000 -0.0163 0.8143 0.0156 0.5224 -0.0122 -0.1343 -0.0066 -0.2128 45. (0.00080) RY*( 1) H 10 s(100.00%) -0.0006 1.0000 46. (0.00366) RY*( 1) C 11 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0002 0.0643 -0.0073 -0.4450 0.0052 -0.0700 -0.0117 -0.8904 47. (0.00172) RY*( 2) C 11 s( 33.13%)p 2.02( 66.87%) 0.0000 0.0146 0.5754 -0.0300 -0.6748 0.0379 -0.2303 0.0150 0.3971 48. (0.00170) RY*( 3) C 11 s( 0.18%)p99.99( 99.82%) 0.0000 0.0279 0.0319 -0.0142 -0.2664 -0.0459 0.9599 0.0053 0.0598 49. (0.00020) RY*( 4) C 11 s( 66.30%)p 0.51( 33.70%) 0.0000 -0.0163 0.8141 0.0156 0.5230 0.0122 0.1327 -0.0066 -0.2130 50. (0.00085) RY*( 1) H 12 s(100.00%) -0.0007 1.0000 51. (0.00080) RY*( 1) H 13 s(100.00%) -0.0006 1.0000 52. (0.00411) RY*( 1) C 14 s( 2.23%)p43.75( 97.77%) 0.0000 0.0168 0.1485 0.0188 0.1988 -0.0168 -0.9169 0.0068 0.3112 53. (0.00158) RY*( 2) C 14 s( 0.27%)p99.99( 99.73%) 0.0000 -0.0246 0.0456 0.0228 -0.8607 0.0314 -0.3134 0.0360 -0.3943 54. (0.00118) RY*( 3) C 14 s( 35.55%)p 1.81( 64.45%) 0.0000 0.0146 0.5960 0.0426 0.3771 0.0036 -0.0598 0.0010 -0.7049 55. (0.00008) RY*( 4) C 14 s( 62.01%)p 0.61( 37.99%) 56. (0.00089) RY*( 1) H 15 s(100.00%) -0.0015 1.0000 57. (0.00064) RY*( 1) H 16 s(100.00%) -0.0003 1.0000 58. (0.01457) BD*( 1) C 1 - H 2 ( 38.13%) 0.6175* C 1 s( 28.03%)p 2.57( 71.97%) 0.0001 -0.5294 0.0094 -0.1605 0.0016 -0.2648 0.0251 -0.7893 -0.0095 ( 61.87%) -0.7866* H 2 s(100.00%) -1.0000 -0.0015 59. (0.00505) BD*( 1) C 1 - H 3 ( 38.21%) 0.6181* C 1 s( 29.10%)p 2.44( 70.90%) 0.0000 0.5394 -0.0061 0.0560 0.0047 -0.8348 -0.0006 -0.0934 0.0161 ( 61.79%) -0.7861* H 3 s(100.00%) 1.0000 0.0003 60. (0.01194) BD*( 1) C 1 - C 4 ( 50.09%) 0.7078* C 1 s( 36.24%)p 1.76( 63.76%) 0.0003 0.6015 0.0240 -0.5419 -0.0464 0.3991 0.0114 -0.4262 -0.0266 ( 49.91%) -0.7065* C 4 s( 35.41%)p 1.82( 64.59%) 0.0000 0.5950 0.0104 0.4598 0.0072 -0.4326 -0.0404 0.4956 0.0057 61. (0.30121) BD*( 1) C 1 - C 9 ( 51.89%) 0.7203* C 1 s( 6.57%)p14.22( 93.43%) -0.0008 -0.2561 0.0106 -0.8214 0.0334 -0.2690 0.0225 0.4302 -0.0242 ( 48.11%) -0.6936* C 9 s( 6.28%)p14.92( 93.72%) -0.0015 -0.2504 0.0108 0.8720 -0.0429 0.1934 0.0007 -0.3705 0.0190 62. (0.01178) BD*( 1) C 4 - H 5 ( 38.19%) 0.6180* C 4 s( 29.33%)p 2.41( 70.67%) 0.0004 -0.5413 0.0161 0.4613 -0.0062 0.4046 -0.0074 0.5743 -0.0146 ( 61.81%) -0.7862* H 5 s(100.00%) -1.0000 -0.0007 63. (0.01796) BD*( 1) C 4 - C 6 ( 50.00%) 0.7071* C 4 s( 35.22%)p 1.84( 64.78%) 0.0000 -0.5934 -0.0086 0.0762 0.0213 -0.7980 -0.0289 -0.0577 0.0235 ( 50.00%) -0.7071* C 6 s( 35.22%)p 1.84( 64.78%) 0.0000 -0.5934 -0.0086 0.0787 0.0214 0.7978 0.0288 -0.0576 0.0235 64. (0.36973) BD*( 2) C 4 - C 6 ( 50.00%) 0.7071* C 4 s( 0.08%)p99.99( 99.92%) 0.0002 0.0281 0.0037 0.7542 -0.0264 0.0976 0.0029 -0.6480 0.0181 ( 50.00%) -0.7071* C 6 s( 0.08%)p99.99( 99.92%) 0.0002 0.0281 0.0037 0.7538 -0.0264 -0.0999 -0.0028 -0.6480 0.0181 65. (0.01178) BD*( 1) C 6 - H 7 ( 38.19%) 0.6180* C 6 s( 29.33%)p 2.41( 70.67%) 0.0004 -0.5414 0.0161 0.4601 -0.0062 -0.4061 0.0075 0.5742 -0.0146 ( 61.81%) -0.7862* H 7 s(100.00%) -1.0000 -0.0007 66. (0.01194) BD*( 1) C 6 - C 14 ( 49.91%) 0.7065* C 6 s( 35.41%)p 1.82( 64.59%) 0.0000 -0.5950 -0.0104 -0.4613 -0.0073 -0.4311 -0.0404 -0.4956 -0.0057 ( 50.09%) -0.7077* C 14 s( 36.24%)p 1.76( 63.76%) -0.0003 -0.6015 -0.0240 0.5433 0.0464 0.3972 0.0112 0.4263 0.0266 67. (0.00833) BD*( 1) H 8 - C 9 ( 62.18%) 0.7886* H 8 s(100.00%) 1.0000 0.0007 ( 37.82%) -0.6150* C 9 s( 28.84%)p 2.47( 71.16%) -0.0002 0.5369 -0.0088 -0.0672 0.0127 -0.4077 -0.0106 -0.7353 0.0046 68. (0.00827) BD*( 1) C 9 - H 10 ( 38.27%) 0.6187* C 9 s( 28.01%)p 2.57( 71.99%) 0.0002 -0.5292 0.0091 -0.4835 -0.0057 0.4051 0.0107 -0.5672 0.0136 ( 61.73%) -0.7857* H 10 s(100.00%) -1.0000 -0.0006 69. (0.00608) BD*( 1) C 9 - C 11 ( 50.00%) 0.7071* C 9 s( 36.85%)p 1.71( 63.15%) 0.0002 0.6064 0.0268 -0.0006 0.0085 0.7928 0.0539 0.0023 -0.0027 ( 50.00%) -0.7071* C 11 s( 36.84%)p 1.71( 63.16%) 0.0002 0.6064 0.0268 -0.0031 0.0084 -0.7928 -0.0540 0.0024 -0.0027 70. (0.00833) BD*( 1) C 11 - H 12 ( 37.82%) 0.6150* C 11 s( 28.83%)p 2.47( 71.17%) 0.0002 -0.5369 0.0087 0.0657 -0.0128 -0.4078 -0.0106 0.7353 -0.0046 ( 62.18%) -0.7886* H 12 s(100.00%) -1.0000 -0.0007 71. (0.00827) BD*( 1) C 11 - H 13 ( 38.27%) 0.6187* C 11 s( 28.01%)p 2.57( 71.99%) 0.0002 -0.5291 0.0091 -0.4848 -0.0057 -0.4036 -0.0107 -0.5671 0.0136 ( 61.73%) -0.7857* H 13 s(100.00%) -1.0000 -0.0006 72. (0.30111) BD*( 1) C 11 - C 14 ( 48.11%) 0.6936* C 11 s( 6.29%)p14.90( 93.71%) -0.0015 -0.2505 0.0108 0.8713 -0.0429 -0.1962 -0.0006 -0.3704 0.0190 ( 51.89%) -0.7203* C 14 s( 6.58%)p14.20( 93.42%) -0.0008 -0.2562 0.0106 -0.8205 0.0333 0.2714 -0.0226 0.4303 -0.0242 73. (0.01457) BD*( 1) C 14 - H 15 ( 38.13%) 0.6175* C 14 s( 28.03%)p 2.57( 71.97%) 0.0001 -0.5293 0.0094 -0.1596 0.0015 0.2655 -0.0251 -0.7893 -0.0095 ( 61.87%) -0.7866* H 15 s(100.00%) -1.0000 -0.0015 74. (0.00505) BD*( 1) C 14 - H 16 ( 38.21%) 0.6181* C 14 s( 29.10%)p 2.44( 70.90%) 0.0000 -0.5394 0.0061 -0.0585 -0.0047 -0.8346 -0.0006 0.0931 -0.0161 ( 61.79%) -0.7861* H 16 s(100.00%) -1.0000 -0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 25.3 51.2 19.8 56.5 5.8 -- -- -- 2. BD ( 1) C 1 - H 3 97.4 275.8 95.3 274.2 2.7 -- -- -- 3. BD ( 1) C 1 - C 4 125.3 140.5 122.3 145.1 4.9 53.0 314.6 5.0 4. BD ( 1) C 1 - C 9 111.1 21.4 116.2 17.4 6.2 67.6 193.2 7.7 5. BD ( 1) C 4 - H 5 134.4 221.6 132.8 221.1 1.6 -- -- -- 6. BD ( 1) C 4 - C 6 90.0 89.9 87.6 96.7 7.2 87.7 263.1 7.2 7. BD ( 2) C 4 - C 6 90.0 89.9 130.6 7.9 84.0 130.6 352.0 84.0 8. BD ( 1) C 6 - H 7 134.4 138.2 132.8 138.7 1.6 -- -- -- 9. BD ( 1) C 6 - C 14 54.7 39.3 53.0 45.2 5.0 122.3 214.7 4.9 10. BD ( 1) H 8 - C 9 31.3 74.1 -- -- -- 150.0 262.6 4.5 11. BD ( 1) C 9 - H 10 44.7 314.6 49.2 319.6 5.8 -- -- -- 13. BD ( 1) C 11 - H 12 148.7 105.7 150.0 97.2 4.5 -- -- -- 14. BD ( 1) C 11 - H 13 44.7 45.2 49.2 40.2 5.8 -- -- -- 15. BD ( 1) C 11 - C 14 68.9 158.5 67.6 166.6 7.7 116.2 342.5 6.2 16. BD ( 1) C 14 - H 15 25.3 308.6 19.8 303.3 5.8 -- -- -- 17. BD ( 1) C 14 - H 16 97.4 84.0 95.3 85.7 2.7 -- -- -- 61. BD*( 1) C 1 - C 9 111.1 21.4 116.2 17.4 6.2 67.6 193.2 7.7 64. BD*( 2) C 4 - C 6 90.0 89.9 130.6 7.9 84.0 130.6 352.0 84.0 72. BD*( 1) C 11 - C 14 68.9 158.5 67.6 166.6 7.7 116.2 342.5 6.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 31. RY*( 2) C 4 2.66 1.76 0.061 1. BD ( 1) C 1 - H 2 / 42. RY*( 2) C 9 0.65 2.21 0.034 1. BD ( 1) C 1 - H 2 / 60. BD*( 1) C 1 - C 4 1.72 1.53 0.046 1. BD ( 1) C 1 - H 2 / 62. BD*( 1) C 4 - H 5 3.52 1.39 0.063 1. BD ( 1) C 1 - H 2 / 64. BD*( 2) C 4 - C 6 1.57 0.86 0.036 2. BD ( 1) C 1 - H 3 / 30. RY*( 1) C 4 1.69 2.15 0.054 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 1 - C 4 2.05 1.54 0.050 2. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 4 - C 6 4.51 1.54 0.075 3. BD ( 1) C 1 - C 4 / 35. RY*( 1) C 6 2.85 2.40 0.074 3. BD ( 1) C 1 - C 4 / 36. RY*( 2) C 6 1.23 2.00 0.044 3. BD ( 1) C 1 - C 4 / 42. RY*( 2) C 9 0.78 2.46 0.039 3. BD ( 1) C 1 - C 4 / 58. BD*( 1) C 1 - H 2 1.60 1.61 0.045 3. BD ( 1) C 1 - C 4 / 59. BD*( 1) C 1 - H 3 1.59 1.63 0.046 3. BD ( 1) C 1 - C 4 / 62. BD*( 1) C 4 - H 5 1.86 1.64 0.049 3. BD ( 1) C 1 - C 4 / 63. BD*( 1) C 4 - C 6 4.93 1.79 0.084 3. BD ( 1) C 1 - C 4 / 65. BD*( 1) C 6 - H 7 2.20 1.64 0.054 4. BD ( 1) C 1 - C 9 / 32. RY*( 3) C 4 0.99 1.59 0.039 4. BD ( 1) C 1 - C 9 / 62. BD*( 1) C 4 - H 5 1.02 1.05 0.032 4. BD ( 1) C 1 - C 9 / 64. BD*( 2) C 4 - C 6 42.46 0.52 0.133 4. BD ( 1) C 1 - C 9 / 70. BD*( 1) C 11 - H 12 1.10 1.03 0.033 4. BD ( 1) C 1 - C 9 / 71. BD*( 1) C 11 - H 13 0.90 1.02 0.030 4. BD ( 1) C 1 - C 9 / 72. BD*( 1) C 11 - C 14 30.38 0.52 0.113 5. BD ( 1) C 4 - H 5 / 24. RY*( 1) C 1 1.66 2.06 0.052 5. BD ( 1) C 4 - H 5 / 35. RY*( 1) C 6 1.65 2.14 0.053 5. BD ( 1) C 4 - H 5 / 58. BD*( 1) C 1 - H 2 3.70 1.35 0.063 5. BD ( 1) C 4 - H 5 / 60. BD*( 1) C 1 - C 4 1.70 1.52 0.045 5. BD ( 1) C 4 - H 5 / 63. BD*( 1) C 4 - C 6 1.60 1.53 0.044 5. BD ( 1) C 4 - H 5 / 66. BD*( 1) C 6 - C 14 3.99 1.52 0.070 6. BD ( 1) C 4 - C 6 / 24. RY*( 1) C 1 1.87 2.29 0.059 6. BD ( 1) C 4 - C 6 / 25. RY*( 2) C 1 0.81 1.88 0.035 6. BD ( 1) C 4 - C 6 / 52. RY*( 1) C 14 1.87 2.29 0.059 6. BD ( 1) C 4 - C 6 / 53. RY*( 2) C 14 0.81 1.88 0.035 6. BD ( 1) C 4 - C 6 / 59. BD*( 1) C 1 - H 3 2.14 1.60 0.052 6. BD ( 1) C 4 - C 6 / 60. BD*( 1) C 1 - C 4 4.32 1.75 0.078 6. BD ( 1) C 4 - C 6 / 62. BD*( 1) C 4 - H 5 1.49 1.61 0.044 6. BD ( 1) C 4 - C 6 / 65. BD*( 1) C 6 - H 7 1.49 1.61 0.044 6. BD ( 1) C 4 - C 6 / 66. BD*( 1) C 6 - C 14 4.32 1.75 0.078 6. BD ( 1) C 4 - C 6 / 74. BD*( 1) C 14 - H 16 2.14 1.60 0.052 7. BD ( 2) C 4 - C 6 / 26. RY*( 3) C 1 0.69 1.87 0.034 7. BD ( 2) C 4 - C 6 / 54. RY*( 3) C 14 0.69 1.87 0.034 7. BD ( 2) C 4 - C 6 / 58. BD*( 1) C 1 - H 2 2.14 0.98 0.044 7. BD ( 2) C 4 - C 6 / 61. BD*( 1) C 1 - C 9 30.08 0.49 0.109 7. BD ( 2) C 4 - C 6 / 72. BD*( 1) C 11 - C 14 30.07 0.49 0.109 7. BD ( 2) C 4 - C 6 / 73. BD*( 1) C 14 - H 15 2.14 0.98 0.044 8. BD ( 1) C 6 - H 7 / 30. RY*( 1) C 4 1.65 2.14 0.053 8. BD ( 1) C 6 - H 7 / 52. RY*( 1) C 14 1.66 2.06 0.052 8. BD ( 1) C 6 - H 7 / 60. BD*( 1) C 1 - C 4 3.99 1.52 0.070 8. BD ( 1) C 6 - H 7 / 63. BD*( 1) C 4 - C 6 1.60 1.53 0.044 8. BD ( 1) C 6 - H 7 / 66. BD*( 1) C 6 - C 14 1.70 1.52 0.045 8. BD ( 1) C 6 - H 7 / 73. BD*( 1) C 14 - H 15 3.70 1.35 0.063 9. BD ( 1) C 6 - C 14 / 30. RY*( 1) C 4 2.85 2.40 0.074 9. BD ( 1) C 6 - C 14 / 31. RY*( 2) C 4 1.23 2.00 0.044 9. BD ( 1) C 6 - C 14 / 47. RY*( 2) C 11 0.78 2.45 0.039 9. BD ( 1) C 6 - C 14 / 62. BD*( 1) C 4 - H 5 2.20 1.64 0.054 9. BD ( 1) C 6 - C 14 / 63. BD*( 1) C 4 - C 6 4.93 1.79 0.084 9. BD ( 1) C 6 - C 14 / 65. BD*( 1) C 6 - H 7 1.86 1.64 0.049 9. BD ( 1) C 6 - C 14 / 73. BD*( 1) C 14 - H 15 1.60 1.61 0.045 9. BD ( 1) C 6 - C 14 / 74. BD*( 1) C 14 - H 16 1.59 1.63 0.046 10. BD ( 1) H 8 - C 9 / 26. RY*( 3) C 1 0.59 2.24 0.033 10. BD ( 1) H 8 - C 9 / 46. RY*( 1) C 11 1.80 2.00 0.054 10. BD ( 1) H 8 - C 9 / 48. RY*( 3) C 11 0.53 1.70 0.027 10. BD ( 1) H 8 - C 9 / 69. BD*( 1) C 9 - C 11 1.78 1.50 0.046 10. BD ( 1) H 8 - C 9 / 71. BD*( 1) C 11 - H 13 3.40 1.36 0.061 10. BD ( 1) H 8 - C 9 / 72. BD*( 1) C 11 - C 14 1.40 0.86 0.033 11. BD ( 1) C 9 - H 10 / 46. RY*( 1) C 11 2.27 2.00 0.060 11. BD ( 1) C 9 - H 10 / 69. BD*( 1) C 9 - C 11 1.61 1.50 0.044 11. BD ( 1) C 9 - H 10 / 70. BD*( 1) C 11 - H 12 3.25 1.37 0.060 11. BD ( 1) C 9 - H 10 / 72. BD*( 1) C 11 - C 14 1.57 0.86 0.035 12. BD ( 1) C 9 - C 11 / 67. BD*( 1) H 8 - C 9 1.58 1.64 0.045 12. BD ( 1) C 9 - C 11 / 68. BD*( 1) C 9 - H 10 1.59 1.63 0.045 12. BD ( 1) C 9 - C 11 / 70. BD*( 1) C 11 - H 12 1.58 1.64 0.045 12. BD ( 1) C 9 - C 11 / 71. BD*( 1) C 11 - H 13 1.59 1.63 0.045 13. BD ( 1) C 11 - H 12 / 41. RY*( 1) C 9 1.80 2.00 0.054 13. BD ( 1) C 11 - H 12 / 43. RY*( 3) C 9 0.54 1.69 0.027 13. BD ( 1) C 11 - H 12 / 54. RY*( 3) C 14 0.59 2.24 0.033 13. BD ( 1) C 11 - H 12 / 61. BD*( 1) C 1 - C 9 1.40 0.86 0.034 13. BD ( 1) C 11 - H 12 / 68. BD*( 1) C 9 - H 10 3.40 1.36 0.061 13. BD ( 1) C 11 - H 12 / 69. BD*( 1) C 9 - C 11 1.78 1.50 0.046 14. BD ( 1) C 11 - H 13 / 41. RY*( 1) C 9 2.26 2.00 0.060 14. BD ( 1) C 11 - H 13 / 61. BD*( 1) C 1 - C 9 1.57 0.86 0.035 14. BD ( 1) C 11 - H 13 / 67. BD*( 1) H 8 - C 9 3.25 1.37 0.060 14. BD ( 1) C 11 - H 13 / 69. BD*( 1) C 9 - C 11 1.61 1.50 0.044 15. BD ( 1) C 11 - C 14 / 37. RY*( 3) C 6 0.99 1.59 0.039 15. BD ( 1) C 11 - C 14 / 61. BD*( 1) C 1 - C 9 30.40 0.52 0.113 15. BD ( 1) C 11 - C 14 / 64. BD*( 2) C 4 - C 6 42.42 0.52 0.133 15. BD ( 1) C 11 - C 14 / 65. BD*( 1) C 6 - H 7 1.02 1.05 0.032 15. BD ( 1) C 11 - C 14 / 67. BD*( 1) H 8 - C 9 1.10 1.03 0.033 15. BD ( 1) C 11 - C 14 / 68. BD*( 1) C 9 - H 10 0.90 1.02 0.030 16. BD ( 1) C 14 - H 15 / 36. RY*( 2) C 6 2.66 1.76 0.061 16. BD ( 1) C 14 - H 15 / 47. RY*( 2) C 11 0.65 2.21 0.034 16. BD ( 1) C 14 - H 15 / 64. BD*( 2) C 4 - C 6 1.57 0.86 0.036 16. BD ( 1) C 14 - H 15 / 65. BD*( 1) C 6 - H 7 3.52 1.39 0.063 16. BD ( 1) C 14 - H 15 / 66. BD*( 1) C 6 - C 14 1.72 1.53 0.046 17. BD ( 1) C 14 - H 16 / 35. RY*( 1) C 6 1.69 2.15 0.054 17. BD ( 1) C 14 - H 16 / 63. BD*( 1) C 4 - C 6 4.51 1.54 0.075 17. BD ( 1) C 14 - H 16 / 66. BD*( 1) C 6 - C 14 2.05 1.54 0.050 18. CR ( 1) C 1 / 28. RY*( 1) H 2 1.37 12.07 0.115 18. CR ( 1) C 1 / 29. RY*( 1) H 3 1.39 11.98 0.115 18. CR ( 1) C 1 / 30. RY*( 1) C 4 1.15 12.48 0.107 18. CR ( 1) C 1 / 31. RY*( 2) C 4 2.42 12.09 0.153 18. CR ( 1) C 1 / 33. RY*( 4) C 4 0.56 12.71 0.076 18. CR ( 1) C 1 / 60. BD*( 1) C 1 - C 4 1.29 11.86 0.111 18. CR ( 1) C 1 / 61. BD*( 1) C 1 - C 9 0.74 11.20 0.088 19. CR ( 1) C 4 / 25. RY*( 2) C 1 3.91 11.95 0.193 19. CR ( 1) C 4 / 26. RY*( 3) C 1 0.65 12.54 0.081 19. CR ( 1) C 4 / 34. RY*( 1) H 5 1.39 11.91 0.115 19. CR ( 1) C 4 / 36. RY*( 2) C 6 2.64 12.05 0.159 19. CR ( 1) C 4 / 37. RY*( 3) C 6 0.83 12.23 0.090 19. CR ( 1) C 4 / 60. BD*( 1) C 1 - C 4 0.71 11.82 0.082 20. CR ( 1) C 6 / 31. RY*( 2) C 4 2.64 12.05 0.159 20. CR ( 1) C 6 / 32. RY*( 3) C 4 0.83 12.23 0.090 20. CR ( 1) C 6 / 39. RY*( 1) H 7 1.39 11.91 0.115 20. CR ( 1) C 6 / 53. RY*( 2) C 14 3.91 11.95 0.193 20. CR ( 1) C 6 / 54. RY*( 3) C 14 0.65 12.54 0.081 20. CR ( 1) C 6 / 66. BD*( 1) C 6 - C 14 0.71 11.82 0.082 21. CR ( 1) C 9 / 40. RY*( 1) H 8 1.40 12.00 0.116 21. CR ( 1) C 9 / 45. RY*( 1) H 10 1.36 12.00 0.114 21. CR ( 1) C 9 / 47. RY*( 2) C 11 1.00 12.53 0.100 21. CR ( 1) C 9 / 48. RY*( 3) C 11 3.87 12.03 0.193 21. CR ( 1) C 9 / 61. BD*( 1) C 1 - C 9 0.66 11.19 0.083 21. CR ( 1) C 9 / 69. BD*( 1) C 9 - C 11 1.20 11.83 0.107 22. CR ( 1) C 11 / 42. RY*( 2) C 9 0.96 12.53 0.098 22. CR ( 1) C 11 / 43. RY*( 3) C 9 3.90 12.03 0.193 22. CR ( 1) C 11 / 50. RY*( 1) H 12 1.40 12.00 0.116 22. CR ( 1) C 11 / 51. RY*( 1) H 13 1.36 12.00 0.114 22. CR ( 1) C 11 / 69. BD*( 1) C 9 - C 11 1.20 11.83 0.107 22. CR ( 1) C 11 / 72. BD*( 1) C 11 - C 14 0.66 11.19 0.083 23. CR ( 1) C 14 / 35. RY*( 1) C 6 1.15 12.48 0.107 23. CR ( 1) C 14 / 36. RY*( 2) C 6 2.42 12.09 0.153 23. CR ( 1) C 14 / 38. RY*( 4) C 6 0.56 12.71 0.076 23. CR ( 1) C 14 / 56. RY*( 1) H 15 1.37 12.07 0.115 23. CR ( 1) C 14 / 57. RY*( 1) H 16 1.39 11.98 0.115 23. CR ( 1) C 14 / 66. BD*( 1) C 6 - C 14 1.29 11.86 0.111 23. CR ( 1) C 14 / 72. BD*( 1) C 11 - C 14 0.74 11.20 0.088 61. BD*( 1) C 1 - C 9 / 26. RY*( 3) C 1 0.79 1.38 0.076 61. BD*( 1) C 1 - C 9 / 42. RY*( 2) C 9 0.90 1.34 0.079 64. BD*( 2) C 4 - C 6 / 32. RY*( 3) C 4 2.20 1.08 0.101 64. BD*( 2) C 4 - C 6 / 37. RY*( 3) C 6 2.20 1.08 0.101 64. BD*( 2) C 4 - C 6 / 58. BD*( 1) C 1 - H 2 1.22 0.50 0.050 64. BD*( 2) C 4 - C 6 / 63. BD*( 1) C 4 - C 6 1.03 0.67 0.053 64. BD*( 2) C 4 - C 6 / 73. BD*( 1) C 14 - H 15 1.22 0.50 0.050 72. BD*( 1) C 11 - C 14 / 47. RY*( 2) C 11 0.89 1.34 0.079 72. BD*( 1) C 11 - C 14 / 54. RY*( 3) C 14 0.79 1.38 0.076 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - H 2 1.97809 -0.68669 62(v),31(v),64(v),60(g) 42(v) 2. BD ( 1) C 1 - H 3 1.98993 -0.69360 63(v),60(g),30(v) 3. BD ( 1) C 1 - C 4 1.98560 -0.93531 63(g),35(v),65(v),62(g) 58(g),59(g),36(v),42(v) 4. BD ( 1) C 1 - C 9 1.67039 -0.33871 64(v),72(v),70(v),62(v) 32(v),71(v) 5. BD ( 1) C 4 - H 5 1.98207 -0.67619 66(v),58(v),60(g),24(v) 35(v),63(g) 6. BD ( 1) C 4 - C 6 1.98087 -0.90335 60(g),66(g),74(v),59(v) 24(v),52(v),62(g),65(g) 53(v),25(v) 7. BD ( 2) C 4 - C 6 1.72131 -0.30613 61(v),72(v),73(v),58(v) 26(v),54(v) 8. BD ( 1) C 6 - H 7 1.98207 -0.67619 60(v),73(v),66(g),52(v) 30(v),63(g) 9. BD ( 1) C 6 - C 14 1.98560 -0.93527 63(g),30(v),62(v),65(g) 73(g),74(g),31(v),47(v) 10. BD ( 1) H 8 - C 9 1.98487 -0.67827 71(v),46(v),69(g),72(v) 26(v),48(v) 11. BD ( 1) C 9 - H 10 1.97927 -0.67863 70(v),46(v),72(v),69(g) 12. BD ( 1) C 9 - C 11 1.99410 -0.95009 71(g),68(g),67(g),70(g) 13. BD ( 1) C 11 - H 12 1.98486 -0.67826 68(v),41(v),69(g),61(v) 54(v),43(v) 14. BD ( 1) C 11 - H 13 1.97926 -0.67863 67(v),41(v),61(v),69(g) 15. BD ( 1) C 11 - C 14 1.67046 -0.33888 64(v),61(v),67(v),65(v) 37(v),68(v) 16. BD ( 1) C 14 - H 15 1.97809 -0.68667 65(v),36(v),64(v),66(g) 47(v) 17. BD ( 1) C 14 - H 16 1.98992 -0.69360 63(v),66(g),35(v) 18. CR ( 1) C 1 1.99870 -11.02162 31(v),29(v),28(v),60(g) 30(v),61(g),33(v) 19. CR ( 1) C 4 1.99853 -10.97915 25(v),36(v),34(v),37(v) 60(g),26(v) 20. CR ( 1) C 6 1.99853 -10.97914 53(v),31(v),39(v),32(v) 66(g),54(v) 21. CR ( 1) C 9 1.99857 -11.01054 48(v),40(v),45(v),69(g) 47(v),61(g) 22. CR ( 1) C 11 1.99857 -11.01054 43(v),50(v),51(v),69(g) 42(v),72(g) 23. CR ( 1) C 14 1.99870 -11.02162 36(v),57(v),56(v),66(g) 35(v),72(g),38(v) 24. RY*( 1) C 1 0.00411 1.38576 25. RY*( 2) C 1 0.00158 0.97483 26. RY*( 3) C 1 0.00118 1.56118 27. RY*( 4) C 1 0.00009 1.61321 28. RY*( 1) H 2 0.00089 1.04481 29. RY*( 1) H 3 0.00064 0.95592 30. RY*( 1) C 4 0.00530 1.46033 31. RY*( 2) C 4 0.00330 1.06923 32. RY*( 3) C 4 0.00096 1.25465 33. RY*( 4) C 4 0.00019 1.69161 34. RY*( 1) H 5 0.00067 0.92869 35. RY*( 1) C 6 0.00530 1.46030 36. RY*( 2) C 6 0.00330 1.06921 37. RY*( 3) C 6 0.00096 1.25450 38. RY*( 4) C 6 0.00019 1.69181 39. RY*( 1) H 7 0.00067 0.92869 40. RY*( 1) H 8 0.00085 0.98883 41. RY*( 1) C 9 0.00366 1.32116 42. RY*( 2) C 9 0.00173 1.52088 43. RY*( 3) C 9 0.00170 1.01469 44. RY*( 4) C 9 0.00020 1.62750 45. RY*( 1) H 10 0.00080 0.98752 46. RY*( 1) C 11 0.00366 1.32116 47. RY*( 2) C 11 0.00172 1.51877 48. RY*( 3) C 11 0.00170 1.01721 49. RY*( 4) C 11 0.00020 1.62728 50. RY*( 1) H 12 0.00085 0.98879 51. RY*( 1) H 13 0.00080 0.98751 52. RY*( 1) C 14 0.00411 1.38574 53. RY*( 2) C 14 0.00158 0.97489 54. RY*( 3) C 14 0.00118 1.56138 55. RY*( 4) C 14 0.00008 1.61313 56. RY*( 1) H 15 0.00089 1.04485 57. RY*( 1) H 16 0.00064 0.95593 58. BD*( 1) C 1 - H 2 0.01457 0.67751 59. BD*( 1) C 1 - H 3 0.00505 0.69254 60. BD*( 1) C 1 - C 4 0.01194 0.84200 61. BD*( 1) C 1 - C 9 0.30121 0.18253 72(v),64(v),42(g),26(g) 62. BD*( 1) C 4 - H 5 0.01178 0.70816 63. BD*( 1) C 4 - C 6 0.01796 0.84977 64. BD*( 2) C 4 - C 6 0.36973 0.17704 61(v),72(v),37(g),32(g) 73(v),58(v),63(g) 65. BD*( 1) C 6 - H 7 0.01178 0.70817 66. BD*( 1) C 6 - C 14 0.01194 0.84194 67. BD*( 1) H 8 - C 9 0.00833 0.69332 68. BD*( 1) C 9 - H 10 0.00827 0.68474 69. BD*( 1) C 9 - C 11 0.00608 0.82239 70. BD*( 1) C 11 - H 12 0.00833 0.69330 71. BD*( 1) C 11 - H 13 0.00827 0.68475 72. BD*( 1) C 11 - C 14 0.30111 0.18267 61(v),64(v),47(g),54(g) 73. BD*( 1) C 14 - H 15 0.01457 0.67750 74. BD*( 1) C 14 - H 16 0.00505 0.69255 ------------------------------- Total Lewis 44.82836 ( 97.4529%) Valence non-Lewis 1.11597 ( 2.4260%) Rydberg non-Lewis 0.05568 ( 0.1210%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RHF|3-21G|C6H10|PCUSER|14-Nov-2010|0||# hf/3-21g geom= connectivity pop=(full,nbo) gfprint||ts_orbitals_try1||0,1|C|H,1,1.100 75123|H,1,1.09886153,2,114.74474332|C,1,1.3818438,3,119.99829144,2,-15 7.76191466,0|H,4,1.1018337,1,119.64502856,3,0.64557263,0|C,4,1.3974587 2,1,121.18664305,3,-169.08915081,0|H,6,1.10182985,4,118.39373057,1,169 .86322253,0|H,1,2.40208384,4,89.69746121,6,-85.35151213,0|C,1,2.119412 05,4,99.33203738,6,-59.76055722,0|H,9,1.10019553,1,90.17311332,4,174.0 2936503,0|C,9,1.38292563,1,109.94808727,4,51.83122951,0|H,11,1.0996208 ,9,120.00067276,1,-103.18408225,0|H,11,1.10018994,9,119.98751586,1,102 .31847085,0|C,6,1.38187707,4,121.18199555,1,0.00772156,0|H,14,1.100755 82,6,121.23953062,4,-34.62597853,0|H,14,1.09886167,6,120.00165536,4,16 9.10265894,0||Version=IA32W-G03RevE.01|State=1-A|HF=-231.5975377|RMSD= 3.639e-005|Thermal=0.|Dipole=0.066483,0.2058448,0.1001629|PG=C01 [X(C6 H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Nov 14 16:05:31 2010.