Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Tuesday 21.10.14\MOM_P(CH3) 4_MOs.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- [P(CH3]4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04869 1.04869 1.04869 H 1.68345 0.42464 1.68345 H 1.68345 1.68345 0.42464 H 0.42464 1.68345 1.68345 C -1.04869 -1.04869 1.04869 H -1.68345 -0.42464 1.68345 H -1.68345 -1.68345 0.42464 H -0.42464 -1.68345 1.68345 C -1.04869 1.04869 -1.04869 H -0.42464 1.68345 -1.68345 H -1.68345 0.42464 -1.68345 H -1.68345 1.68345 -0.42464 C 1.04869 -1.04869 -1.04869 H 1.68345 -1.68345 -0.42464 H 0.42464 -1.68345 -1.68345 H 1.68345 -0.42464 -1.68345 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048687 1.048687 1.048687 3 1 0 1.683445 0.424638 1.683445 4 1 0 1.683445 1.683445 0.424638 5 1 0 0.424638 1.683445 1.683445 6 6 0 -1.048687 -1.048687 1.048687 7 1 0 -1.683445 -0.424638 1.683445 8 1 0 -1.683445 -1.683445 0.424638 9 1 0 -0.424638 -1.683445 1.683445 10 6 0 -1.048687 1.048687 -1.048687 11 1 0 -0.424638 1.683445 -1.683445 12 1 0 -1.683445 0.424638 -1.683445 13 1 0 -1.683445 1.683445 -0.424638 14 6 0 1.048687 -1.048687 -1.048687 15 1 0 1.683445 -1.683445 -0.424638 16 1 0 0.424638 -1.683445 -1.683445 17 1 0 1.683445 -0.424638 -1.683445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816379 0.000000 3 H 2.418324 1.093285 0.000000 4 H 2.418324 1.093285 1.780222 0.000000 5 H 2.418324 1.093285 1.780222 1.780222 0.000000 6 C 1.816379 2.966135 3.168304 3.913889 3.168304 7 H 2.418324 3.168304 3.472351 4.167081 2.981280 8 H 2.418324 3.913889 4.167081 4.761502 4.167081 9 H 2.418324 3.168304 2.981280 4.167081 3.472351 10 C 1.816379 2.966135 3.913889 3.168304 3.168304 11 H 2.418324 3.168304 4.167081 2.981280 3.472351 12 H 2.418324 3.913889 4.761502 4.167081 4.167081 13 H 2.418324 3.168304 4.167081 3.472351 2.981280 14 C 1.816379 2.966135 3.168304 3.168304 3.913889 15 H 2.418324 3.168304 2.981280 3.472351 4.167081 16 H 2.418324 3.913889 4.167081 4.167081 4.761502 17 H 2.418324 3.168304 3.472351 2.981280 4.167081 6 7 8 9 10 6 C 0.000000 7 H 1.093285 0.000000 8 H 1.093285 1.780222 0.000000 9 H 1.093285 1.780222 1.780222 0.000000 10 C 2.966135 3.168304 3.168304 3.913889 0.000000 11 H 3.913889 4.167081 4.167081 4.761502 1.093285 12 H 3.168304 3.472351 2.981280 4.167081 1.093285 13 H 3.168304 2.981280 3.472351 4.167081 1.093285 14 C 2.966135 3.913889 3.168304 3.168304 2.966135 15 H 3.168304 4.167081 3.472351 2.981280 3.913889 16 H 3.168304 4.167081 2.981280 3.472351 3.168304 17 H 3.913889 4.761502 4.167081 4.167081 3.168304 11 12 13 14 15 11 H 0.000000 12 H 1.780222 0.000000 13 H 1.780222 1.780222 0.000000 14 C 3.168304 3.168304 3.913889 0.000000 15 H 4.167081 4.167081 4.761502 1.093285 0.000000 16 H 3.472351 2.981280 4.167081 1.093285 1.780222 17 H 2.981280 3.472351 4.167081 1.093285 1.780222 16 17 16 H 0.000000 17 H 1.780222 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048687 1.048687 1.048687 3 1 0 1.683445 0.424638 1.683445 4 1 0 1.683445 1.683445 0.424638 5 1 0 0.424638 1.683445 1.683445 6 6 0 -1.048687 -1.048687 1.048687 7 1 0 -1.683445 -0.424638 1.683445 8 1 0 -1.683445 -1.683445 0.424638 9 1 0 -0.424638 -1.683445 1.683445 10 6 0 -1.048687 1.048687 -1.048687 11 1 0 -0.424638 1.683445 -1.683445 12 1 0 -1.683445 0.424638 -1.683445 13 1 0 -1.683445 1.683445 -0.424638 14 6 0 1.048687 -1.048687 -1.048687 15 1 0 1.683445 -1.683445 -0.424638 16 1 0 0.424638 -1.683445 -1.683445 17 1 0 1.683445 -0.424638 -1.683445 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090151 3.3090151 3.3090151 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6805208471 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. 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) = -500.827172079 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34281 -10.37612 -10.37612 -10.37612 -10.37612 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99277 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73302 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11009 -0.11009 -0.11009 -0.10154 -0.05097 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29669 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47402 0.56971 Alpha virt. eigenvalues -- 0.56971 0.57692 0.57692 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71621 0.74109 Alpha virt. eigenvalues -- 0.74109 0.81616 0.81616 0.81616 1.09574 Alpha virt. eigenvalues -- 1.09574 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23831 1.30724 1.30724 1.50574 1.50574 Alpha virt. eigenvalues -- 1.50574 1.75110 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87436 1.87436 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93275 1.93275 1.93275 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 2.14681 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19107 2.19408 2.19408 Alpha virt. eigenvalues -- 2.41969 2.47513 2.47513 2.47513 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67389 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25161 3.25161 3.25161 3.34987 Alpha virt. eigenvalues -- 4.26248 4.27344 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34281 -10.37612 -10.37612 -10.37612 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 0.00000 0.00051 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00051 0.00000 9 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00000 0.00264 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00264 0.00000 13 4PZ 0.00000 0.00264 0.00000 0.00000 0.00000 14 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00005 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00005 0.00000 19 5YZ 0.00000 0.00000 0.00005 0.00000 0.00000 20 2 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 21 2S 0.00007 0.02504 0.02504 0.02504 0.02531 22 2PX -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 23 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 24 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 25 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 26 3PX 0.00004 0.00027 0.00047 0.00027 0.00135 27 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 28 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 29 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 30 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 31 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 32 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 33 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 34 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 35 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 36 2S -0.00033 0.00082 0.00082 0.00157 0.00047 37 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 38 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 39 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 40 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 41 2S -0.00033 0.00157 0.00082 0.00082 0.00047 42 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 43 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 44 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 45 5 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 46 2S -0.00033 0.00082 0.00157 0.00082 0.00047 47 3PX -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 48 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 49 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 50 6 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 51 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 52 2PX 0.00005 0.00011 -0.00016 -0.00011 0.00011 53 2PY 0.00005 0.00011 -0.00011 -0.00016 0.00011 54 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 55 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 56 3PX -0.00004 -0.00027 0.00047 0.00027 -0.00135 57 3PY -0.00004 -0.00027 0.00027 0.00047 -0.00135 58 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 59 4XX -0.00004 -0.00453 0.00447 0.00453 -0.00452 60 4YY -0.00004 -0.00453 0.00453 0.00447 -0.00452 61 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 62 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 63 4XZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 64 4YZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 65 7 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 66 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 67 3PX -0.00003 -0.00009 0.00006 0.00001 -0.00008 68 3PY 0.00001 0.00007 -0.00007 -0.00010 0.00009 69 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 70 8 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 71 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 72 3PX -0.00003 -0.00001 0.00006 0.00009 -0.00008 73 3PY -0.00003 -0.00001 0.00009 0.00006 -0.00008 74 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 75 9 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 76 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 77 3PX 0.00001 0.00007 -0.00010 -0.00007 0.00009 78 3PY -0.00003 -0.00009 0.00001 0.00006 -0.00008 79 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 80 10 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 81 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 82 2PX 0.00005 -0.00011 -0.00016 0.00011 0.00011 83 2PY -0.00005 0.00011 0.00011 -0.00016 -0.00011 84 2PZ 0.00005 -0.00016 -0.00011 0.00011 0.00011 85 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 86 3PX -0.00004 0.00027 0.00047 -0.00027 -0.00135 87 3PY 0.00004 -0.00027 -0.00027 0.00047 0.00135 88 3PZ -0.00004 0.00047 0.00027 -0.00027 -0.00135 89 4XX -0.00004 0.00453 0.00447 -0.00453 -0.00452 90 4YY -0.00004 0.00453 0.00453 -0.00447 -0.00452 91 4ZZ -0.00004 0.00447 0.00453 -0.00453 -0.00452 92 4XY 0.00008 -0.00008 -0.00005 0.00005 0.00012 93 4XZ -0.00008 0.00005 0.00005 -0.00008 -0.00012 94 4YZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 95 11 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 96 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 97 3PX 0.00001 -0.00007 -0.00010 0.00007 0.00009 98 3PY 0.00003 -0.00009 -0.00001 0.00006 0.00008 99 3PZ -0.00003 0.00006 0.00001 -0.00009 -0.00008 100 12 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 101 2S -0.00033 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4YZ 0.00731 35 3 H 1S 0.51537 36 2S 0.27857 37 3PX 0.00442 38 3PY 0.00399 39 3PZ 0.00442 40 4 H 1S 0.51537 41 2S 0.27857 42 3PX 0.00442 43 3PY 0.00442 44 3PZ 0.00399 45 5 H 1S 0.51537 46 2S 0.27857 47 3PX 0.00399 48 3PY 0.00442 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68071 52 2PX 0.71156 53 2PY 0.71156 54 2PZ 0.71156 55 3S 0.69078 56 3PX 0.34137 57 3PY 0.34137 58 3PZ 0.34137 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51537 66 2S 0.27857 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51537 71 2S 0.27857 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51537 76 2S 0.27857 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68071 82 2PX 0.71156 83 2PY 0.71156 84 2PZ 0.71156 85 3S 0.69078 86 3PX 0.34137 87 3PY 0.34137 88 3PZ 0.34137 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51537 96 2S 0.27857 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51537 101 2S 0.27857 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51537 106 2S 0.27857 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68071 112 2PX 0.71156 113 2PY 0.71156 114 2PZ 0.71156 115 3S 0.69078 116 3PX 0.34137 117 3PY 0.34137 118 3PZ 0.34137 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51537 126 2S 0.27857 127 3PX 0.00442 128 3PY 0.00442 129 3PZ 0.00399 130 16 H 1S 0.51537 131 2S 0.27857 132 3PX 0.00399 133 3PY 0.00442 134 3PZ 0.00442 135 17 H 1S 0.51537 136 2S 0.27857 137 3PX 0.00442 138 3PY 0.00399 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.152064 0.345264 -0.021455 -0.021455 -0.021455 0.345264 2 C 0.345264 5.135534 0.377513 0.377513 0.377513 -0.032265 3 H -0.021455 0.377513 0.484069 -0.016361 -0.016361 -0.001796 4 H -0.021455 0.377513 -0.016361 0.484069 -0.016361 0.001669 5 H -0.021455 0.377513 -0.016361 -0.016361 0.484069 -0.001796 6 C 0.345264 -0.032265 -0.001796 0.001669 -0.001796 5.135534 7 H -0.021455 -0.001796 -0.000137 0.000006 0.000786 0.377513 8 H -0.021455 0.001669 0.000006 -0.000029 0.000006 0.377513 9 H -0.021455 -0.001796 0.000786 0.000006 -0.000137 0.377513 10 C 0.345264 -0.032265 0.001669 -0.001796 -0.001796 -0.032265 11 H -0.021455 -0.001796 0.000006 0.000786 -0.000137 0.001669 12 H -0.021455 0.001669 -0.000029 0.000006 0.000006 -0.001796 13 H -0.021455 -0.001796 0.000006 -0.000137 0.000786 -0.001796 14 C 0.345264 -0.032265 -0.001796 -0.001796 0.001669 -0.032265 15 H -0.021455 -0.001796 0.000786 -0.000137 0.000006 -0.001796 16 H -0.021455 0.001669 0.000006 0.000006 -0.000029 -0.001796 17 H -0.021455 -0.001796 -0.000137 0.000786 0.000006 0.001669 7 8 9 10 11 12 1 P -0.021455 -0.021455 -0.021455 0.345264 -0.021455 -0.021455 2 C -0.001796 0.001669 -0.001796 -0.032265 -0.001796 0.001669 3 H -0.000137 0.000006 0.000786 0.001669 0.000006 -0.000029 4 H 0.000006 -0.000029 0.000006 -0.001796 0.000786 0.000006 5 H 0.000786 0.000006 -0.000137 -0.001796 -0.000137 0.000006 6 C 0.377513 0.377513 0.377513 -0.032265 0.001669 -0.001796 7 H 0.484069 -0.016361 -0.016361 -0.001796 0.000006 -0.000137 8 H -0.016361 0.484069 -0.016361 -0.001796 0.000006 0.000786 9 H -0.016361 -0.016361 0.484069 0.001669 -0.000029 0.000006 10 C -0.001796 -0.001796 0.001669 5.135534 0.377513 0.377513 11 H 0.000006 0.000006 -0.000029 0.377513 0.484069 -0.016361 12 H -0.000137 0.000786 0.000006 0.377513 -0.016361 0.484069 13 H 0.000786 -0.000137 0.000006 0.377513 -0.016361 -0.016361 14 C 0.001669 -0.001796 -0.001796 -0.032265 -0.001796 -0.001796 15 H 0.000006 -0.000137 0.000786 0.001669 0.000006 0.000006 16 H 0.000006 0.000786 -0.000137 -0.001796 -0.000137 0.000786 17 H -0.000029 0.000006 0.000006 -0.001796 0.000786 -0.000137 13 14 15 16 17 1 P -0.021455 0.345264 -0.021455 -0.021455 -0.021455 2 C -0.001796 -0.032265 -0.001796 0.001669 -0.001796 3 H 0.000006 -0.001796 0.000786 0.000006 -0.000137 4 H -0.000137 -0.001796 -0.000137 0.000006 0.000786 5 H 0.000786 0.001669 0.000006 -0.000029 0.000006 6 C -0.001796 -0.032265 -0.001796 -0.001796 0.001669 7 H 0.000786 0.001669 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001796 -0.000137 0.000786 0.000006 9 H 0.000006 -0.001796 0.000786 -0.000137 0.000006 10 C 0.377513 -0.032265 0.001669 -0.001796 -0.001796 11 H -0.016361 -0.001796 0.000006 -0.000137 0.000786 12 H -0.016361 -0.001796 0.000006 0.000786 -0.000137 13 H 0.484069 0.001669 -0.000029 0.000006 0.000006 14 C 0.001669 5.135534 0.377513 0.377513 0.377513 15 H -0.000029 0.377513 0.484069 -0.016361 -0.016361 16 H 0.000006 0.377513 -0.016361 0.484069 -0.016361 17 H 0.000006 0.377513 -0.016361 -0.016361 0.484069 Mulliken charges: 1 1 P 0.724341 2 C -0.510773 3 H 0.193229 4 H 0.193229 5 H 0.193229 6 C -0.510773 7 H 0.193229 8 H 0.193229 9 H 0.193229 10 C -0.510773 11 H 0.193229 12 H 0.193229 13 H 0.193229 14 C -0.510773 15 H 0.193229 16 H 0.193229 17 H 0.193229 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.724341 2 C 0.068915 6 C 0.068915 10 C 0.068915 14 C 0.068915 Electronic spatial extent (au): = 603.1077 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2628 YY= -31.2628 ZZ= -31.2628 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8463 YYYY= -246.8463 ZZZZ= -246.8463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3943 XXZZ= -74.3943 YYZZ= -74.3943 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626805208471D+02 E-N=-1.693578409509D+03 KE= 4.978542175749D+02 Symmetry A KE= 2.853337833904D+02 Symmetry B1 KE= 7.084014472818D+01 Symmetry B2 KE= 7.084014472818D+01 Symmetry B3 KE= 7.084014472818D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342811 106.043706 2 (T2)--O -10.376124 15.881641 3 (T2)--O -10.376124 15.881641 4 (T2)--O -10.376124 15.881641 5 (A1)--O -10.376119 15.882449 6 (A1)--O -6.808232 15.682447 7 (T2)--O -4.969775 14.704865 8 (T2)--O -4.969775 14.704865 9 (T2)--O -4.969775 14.704865 10 (A1)--O -0.992765 1.499375 11 (T2)--O -0.890860 1.374181 12 (T2)--O -0.890860 1.374181 13 (T2)--O -0.890860 1.374181 14 (A1)--O -0.733017 1.627600 15 (T2)--O -0.633763 1.029779 16 (T2)--O -0.633763 1.029779 17 (T2)--O -0.633763 1.029779 18 (E)--O -0.602266 0.965657 19 (E)--O -0.602266 0.965657 20 (T1)--O -0.578761 1.048160 21 (T1)--O -0.578761 1.048160 22 (T1)--O -0.578761 1.048160 23 (T2)--O -0.539291 1.381446 24 (T2)--O -0.539291 1.381446 25 (T2)--O -0.539291 1.381446 26 (T2)--V -0.110086 1.504156 27 (T2)--V -0.110086 1.504156 28 (T2)--V -0.110086 1.504156 29 (A1)--V -0.101544 0.893104 30 (A1)--V -0.050973 2.726439 31 (E)--V -0.041302 0.829322 32 (E)--V -0.041302 0.829322 33 (T2)--V -0.038251 0.862881 34 (T2)--V -0.038251 0.862881 35 (T2)--V -0.038251 0.862881 36 (T2)--V 0.006372 1.143412 37 (T2)--V 0.006372 1.143412 38 (T2)--V 0.006372 1.143412 39 (T1)--V 0.025573 1.012222 40 (T1)--V 0.025573 1.012222 41 (T1)--V 0.025573 1.012222 42 (T2)--V 0.197229 1.952293 43 (T2)--V 0.197229 1.952293 44 (T2)--V 0.197229 1.952293 45 (E)--V 0.247589 1.735102 46 (E)--V 0.247589 1.735102 47 (A1)--V 0.296686 1.650351 48 (T2)--V 0.435782 1.925253 49 (T2)--V 0.435782 1.925253 50 (T2)--V 0.435782 1.925253 51 (T2)--V 0.467384 1.878331 52 (T2)--V 0.467384 1.878331 53 (T2)--V 0.467384 1.878331 54 (A1)--V 0.474016 1.859683 55 (E)--V 0.569709 1.890926 56 (E)--V 0.569709 1.890926 57 (T1)--V 0.576916 1.779448 58 (T1)--V 0.576916 1.779448 59 (T1)--V 0.576916 1.779448 60 (T2)--V 0.685469 2.264932 61 (T2)--V 0.685469 2.264932 62 (T2)--V 0.685469 2.264932 63 (T1)--V 0.697373 2.477536 64 (T1)--V 0.697373 2.477536 65 (T1)--V 0.697373 2.477536 66 (A1)--V 0.711072 2.552126 67 (T2)--V 0.716215 2.657936 68 (T2)--V 0.716215 2.657936 69 (T2)--V 0.716215 2.657936 70 (E)--V 0.741090 2.422202 71 (E)--V 0.741090 2.422202 72 (T2)--V 0.816158 2.752761 73 (T2)--V 0.816158 2.752761 74 (T2)--V 0.816158 2.752761 75 (T2)--V 1.095735 2.254692 76 (T2)--V 1.095735 2.254692 77 (T2)--V 1.095735 2.254692 78 (T1)--V 1.228249 2.454550 79 (T1)--V 1.228249 2.454550 80 (T1)--V 1.228249 2.454550 81 (A1)--V 1.238308 2.314834 82 (E)--V 1.307238 2.554031 83 (E)--V 1.307238 2.554031 84 (T2)--V 1.505738 2.729335 85 (T2)--V 1.505738 2.729335 86 (T2)--V 1.505738 2.729335 87 (A1)--V 1.751104 3.728114 88 (T1)--V 1.852325 2.841556 89 (T1)--V 1.852325 2.841556 90 (T1)--V 1.852325 2.841556 91 (A2)--V 1.853304 2.835629 92 (E)--V 1.874358 3.113435 93 (E)--V 1.874358 3.113435 94 (T2)--V 1.880094 3.197236 95 (T2)--V 1.880094 3.197236 96 (T2)--V 1.880094 3.197236 97 (T1)--V 1.932751 3.277287 98 (T1)--V 1.932751 3.277287 99 (T1)--V 1.932751 3.277287 100 (T2)--V 1.965392 3.591656 101 (T2)--V 1.965392 3.591656 102 (T2)--V 1.965392 3.591656 103 (T1)--V 2.146809 3.208580 104 (T1)--V 2.146809 3.208580 105 (T1)--V 2.146809 3.208580 106 (T2)--V 2.191073 3.327937 107 (T2)--V 2.191073 3.327937 108 (T2)--V 2.191073 3.327937 109 (E)--V 2.194081 3.379231 110 (E)--V 2.194081 3.379231 111 (A1)--V 2.419692 3.507223 112 (T2)--V 2.475134 3.540520 113 (T2)--V 2.475134 3.540520 114 (T2)--V 2.475134 3.540520 115 (E)--V 2.611368 3.783966 116 (E)--V 2.611368 3.783966 117 (T1)--V 2.653679 3.780620 118 (T1)--V 2.653679 3.780620 119 (T1)--V 2.653679 3.780620 120 (T2)--V 2.673893 3.825409 121 (T2)--V 2.673893 3.825409 122 (T2)--V 2.673893 3.825409 123 (A1)--V 2.958299 5.191147 124 (T2)--V 3.006560 4.925825 125 (T2)--V 3.006560 4.925825 126 (T2)--V 3.006560 4.925825 127 (T2)--V 3.224614 5.073320 128 (T2)--V 3.224614 5.073320 129 (T2)--V 3.224614 5.073320 130 (E)--V 3.243359 5.076195 131 (E)--V 3.243359 5.076195 132 (T1)--V 3.251605 5.055308 133 (T1)--V 3.251605 5.055308 134 (T1)--V 3.251605 5.055308 135 (A1)--V 3.349872 10.516742 136 (A1)--V 4.262480 9.986748 137 (T2)--V 4.273439 10.005148 138 (T2)--V 4.273439 10.005148 139 (T2)--V 4.273439 10.005148 Total kinetic energy from orbitals= 4.978542175750D+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: [P(CH3]4]+ Optimisation Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49160 2 P 1 S Cor( 2S) 1.99865 -7.46648 3 P 1 S Val( 3S) 1.03685 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50106 5 P 1 S Ryd( 5S) 0.00000 3.25271 6 P 1 px Cor( 2p) 1.99983 -4.96015 7 P 1 px Val( 3p) 0.75052 -0.24747 8 P 1 px Ryd( 4p) 0.00056 0.22888 9 P 1 py Cor( 2p) 1.99983 -4.96015 10 P 1 py Val( 3p) 0.75052 -0.24747 11 P 1 py Ryd( 4p) 0.00056 0.22888 12 P 1 pz Cor( 2p) 1.99983 -4.96015 13 P 1 pz Val( 3p) 0.75052 -0.24747 14 P 1 pz Ryd( 4p) 0.00056 0.22888 15 P 1 dxy Ryd( 3d) 0.01133 0.87835 16 P 1 dxz Ryd( 3d) 0.01133 0.87835 17 P 1 dyz Ryd( 3d) 0.01133 0.87835 18 P 1 dx2y2 Ryd( 3d) 0.00449 0.65134 19 P 1 dz2 Ryd( 3d) 0.00449 0.65134 20 C 2 S Cor( 1S) 1.99942 -10.25527 21 C 2 S Val( 2S) 1.20597 -0.52899 22 C 2 S Ryd( 3S) 0.00142 1.00832 23 C 2 S Ryd( 4S) 0.00001 4.10824 24 C 2 px Val( 2p) 1.28200 -0.31706 25 C 2 px Ryd( 3p) 0.00146 0.48999 26 C 2 py Val( 2p) 1.28200 -0.31706 27 C 2 py Ryd( 3p) 0.00146 0.48999 28 C 2 pz Val( 2p) 1.28200 -0.31706 29 C 2 pz Ryd( 3p) 0.00146 0.48999 30 C 2 dxy Ryd( 3d) 0.00094 2.23939 31 C 2 dxz Ryd( 3d) 0.00094 2.23939 32 C 2 dyz Ryd( 3d) 0.00094 2.23939 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75464 34 C 2 dz2 Ryd( 3d) 0.00010 1.75464 35 H 3 S Val( 1S) 0.70112 -0.07623 36 H 3 S Ryd( 2S) 0.00056 0.49628 37 H 3 px Ryd( 2p) 0.00017 2.37138 38 H 3 py Ryd( 2p) 0.00014 2.35313 39 H 3 pz Ryd( 2p) 0.00017 2.37138 40 H 4 S Val( 1S) 0.70112 -0.07623 41 H 4 S Ryd( 2S) 0.00056 0.49628 42 H 4 px Ryd( 2p) 0.00017 2.37138 43 H 4 py Ryd( 2p) 0.00017 2.37138 44 H 4 pz Ryd( 2p) 0.00014 2.35313 45 H 5 S Val( 1S) 0.70112 -0.07623 46 H 5 S Ryd( 2S) 0.00056 0.49628 47 H 5 px Ryd( 2p) 0.00014 2.35313 48 H 5 py Ryd( 2p) 0.00017 2.37138 49 H 5 pz Ryd( 2p) 0.00017 2.37138 50 C 6 S Cor( 1S) 1.99942 -10.25527 51 C 6 S Val( 2S) 1.20597 -0.52899 52 C 6 S Ryd( 3S) 0.00142 1.00832 53 C 6 S Ryd( 4S) 0.00001 4.10824 54 C 6 px Val( 2p) 1.28200 -0.31706 55 C 6 px Ryd( 3p) 0.00146 0.48999 56 C 6 py Val( 2p) 1.28200 -0.31706 57 C 6 py Ryd( 3p) 0.00146 0.48999 58 C 6 pz Val( 2p) 1.28200 -0.31706 59 C 6 pz Ryd( 3p) 0.00146 0.48999 60 C 6 dxy Ryd( 3d) 0.00094 2.23939 61 C 6 dxz Ryd( 3d) 0.00094 2.23939 62 C 6 dyz Ryd( 3d) 0.00094 2.23939 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75464 64 C 6 dz2 Ryd( 3d) 0.00010 1.75464 65 H 7 S Val( 1S) 0.70112 -0.07623 66 H 7 S Ryd( 2S) 0.00056 0.49628 67 H 7 px Ryd( 2p) 0.00017 2.37138 68 H 7 py Ryd( 2p) 0.00014 2.35313 69 H 7 pz Ryd( 2p) 0.00017 2.37138 70 H 8 S Val( 1S) 0.70112 -0.07623 71 H 8 S Ryd( 2S) 0.00056 0.49628 72 H 8 px Ryd( 2p) 0.00017 2.37138 73 H 8 py Ryd( 2p) 0.00017 2.37138 74 H 8 pz Ryd( 2p) 0.00014 2.35313 75 H 9 S Val( 1S) 0.70112 -0.07623 76 H 9 S Ryd( 2S) 0.00056 0.49628 77 H 9 px Ryd( 2p) 0.00014 2.35313 78 H 9 py Ryd( 2p) 0.00017 2.37138 79 H 9 pz Ryd( 2p) 0.00017 2.37138 80 C 10 S Cor( 1S) 1.99942 -10.25527 81 C 10 S Val( 2S) 1.20597 -0.52899 82 C 10 S Ryd( 3S) 0.00142 1.00832 83 C 10 S Ryd( 4S) 0.00001 4.10824 84 C 10 px Val( 2p) 1.28200 -0.31706 85 C 10 px Ryd( 3p) 0.00146 0.48999 86 C 10 py Val( 2p) 1.28200 -0.31706 87 C 10 py Ryd( 3p) 0.00146 0.48999 88 C 10 pz Val( 2p) 1.28200 -0.31706 89 C 10 pz Ryd( 3p) 0.00146 0.48999 90 C 10 dxy Ryd( 3d) 0.00094 2.23939 91 C 10 dxz Ryd( 3d) 0.00094 2.23939 92 C 10 dyz Ryd( 3d) 0.00094 2.23939 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75464 94 C 10 dz2 Ryd( 3d) 0.00010 1.75464 95 H 11 S Val( 1S) 0.70112 -0.07623 96 H 11 S Ryd( 2S) 0.00056 0.49628 97 H 11 px Ryd( 2p) 0.00014 2.35313 98 H 11 py Ryd( 2p) 0.00017 2.37138 99 H 11 pz Ryd( 2p) 0.00017 2.37138 100 H 12 S Val( 1S) 0.70112 -0.07623 101 H 12 S Ryd( 2S) 0.00056 0.49628 102 H 12 px Ryd( 2p) 0.00017 2.37138 103 H 12 py Ryd( 2p) 0.00014 2.35313 104 H 12 pz Ryd( 2p) 0.00017 2.37138 105 H 13 S Val( 1S) 0.70112 -0.07623 106 H 13 S Ryd( 2S) 0.00056 0.49628 107 H 13 px Ryd( 2p) 0.00017 2.37138 108 H 13 py Ryd( 2p) 0.00017 2.37138 109 H 13 pz Ryd( 2p) 0.00014 2.35313 110 C 14 S Cor( 1S) 1.99942 -10.25527 111 C 14 S Val( 2S) 1.20597 -0.52899 112 C 14 S Ryd( 3S) 0.00142 1.00832 113 C 14 S Ryd( 4S) 0.00001 4.10824 114 C 14 px Val( 2p) 1.28200 -0.31706 115 C 14 px Ryd( 3p) 0.00146 0.48999 116 C 14 py Val( 2p) 1.28200 -0.31706 117 C 14 py Ryd( 3p) 0.00146 0.48999 118 C 14 pz Val( 2p) 1.28200 -0.31706 119 C 14 pz Ryd( 3p) 0.00146 0.48999 120 C 14 dxy Ryd( 3d) 0.00094 2.23939 121 C 14 dxz Ryd( 3d) 0.00094 2.23939 122 C 14 dyz Ryd( 3d) 0.00094 2.23939 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75464 124 C 14 dz2 Ryd( 3d) 0.00010 1.75464 125 H 15 S Val( 1S) 0.70112 -0.07623 126 H 15 S Ryd( 2S) 0.00056 0.49628 127 H 15 px Ryd( 2p) 0.00017 2.37138 128 H 15 py Ryd( 2p) 0.00017 2.37138 129 H 15 pz Ryd( 2p) 0.00014 2.35313 130 H 16 S Val( 1S) 0.70112 -0.07623 131 H 16 S Ryd( 2S) 0.00056 0.49628 132 H 16 px Ryd( 2p) 0.00014 2.35313 133 H 16 py Ryd( 2p) 0.00017 2.37138 134 H 16 pz Ryd( 2p) 0.00017 2.37138 135 H 17 S Val( 1S) 0.70112 -0.07623 136 H 17 S Ryd( 2S) 0.00056 0.49628 137 H 17 px Ryd( 2p) 0.00017 2.37138 138 H 17 py Ryd( 2p) 0.00014 2.35313 139 H 17 pz Ryd( 2p) 0.00017 2.37138 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66678 9.99814 3.28841 0.04667 13.33322 C 2 -1.06020 1.99942 5.05196 0.00882 7.06020 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 H 5 0.29783 0.00000 0.70112 0.00104 0.70217 C 6 -1.06020 1.99942 5.05196 0.00882 7.06020 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 H 9 0.29783 0.00000 0.70112 0.00104 0.70217 C 10 -1.06020 1.99942 5.05196 0.00882 7.06020 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 H 13 0.29783 0.00000 0.70112 0.00104 0.70217 C 14 -1.06020 1.99942 5.05196 0.00882 7.06020 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 H 17 0.29783 0.00000 0.70112 0.00104 0.70217 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90551 ( 99.8110% of 50) Natural Rydberg Basis 0.09449 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) 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 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05032 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98031) BD ( 1) P 1 - C 2 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98031) BD ( 1) P 1 - C 6 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98031) BD ( 1) P 1 - C 10 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 4. (1.98031) BD ( 1) P 1 - C 14 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 17. (2.00000) CR ( 1) P 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 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 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 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00449) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00449) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 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 0.0000 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.78%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 39. (0.00016) RY*( 4) C 2 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.90( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.90( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.90( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.78%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 61. (0.00016) RY*( 4) C 6 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1670 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.90( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1670 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.90( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.90( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.78%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 83. (0.00016) RY*( 4) C 10 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 -0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.90( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1670 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.90( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1670 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.90( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.78%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 105. (0.00016) RY*( 4) C 14 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.0989 0.1670 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.90( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 0.0989 0.0989 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.90( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1670 0.0989 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.90( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04344) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04344) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04344) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 127. (0.04344) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 134.5 54.0 133.4 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 45.5 126.0 46.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 55.2 315.0 56.2 315.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 225.5 126.0 226.6 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 44.5 126.0 43.4 1.0 -- -- -- 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) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98031 -0.78616 125(g),126(g),127(g),132(v) 135(v),138(v) 2. BD ( 1) P 1 - C 6 1.98031 -0.78616 124(g),126(g),127(g),129(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98031 -0.78616 124(g),125(g),127(g),128(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98031 -0.78616 124(g),125(g),126(g),130(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69147 126(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69147 125(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69147 127(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69147 127(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69147 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69147 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69147 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69147 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69147 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69147 126(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69147 124(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69147 125(v) 17. CR ( 1) P 1 2.00000 -76.49159 18. CR ( 2) P 1 1.99865 -7.46623 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96015 20. CR ( 4) P 1 1.99983 -4.96015 21. CR ( 5) P 1 1.99983 -4.96015 22. CR ( 1) C 2 1.99942 -10.25525 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25525 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25525 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25525 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85504 27. RY*( 2) P 1 0.00546 0.85504 28. RY*( 3) P 1 0.00546 0.85504 29. RY*( 4) P 1 0.00449 0.65134 30. RY*( 5) P 1 0.00449 0.65134 31. RY*( 6) P 1 0.00204 0.50079 32. RY*( 7) P 1 0.00048 0.22986 33. RY*( 8) P 1 0.00048 0.22986 34. RY*( 9) P 1 0.00048 0.22986 35. RY*( 10) P 1 0.00000 3.25271 36. RY*( 1) C 2 0.00114 0.96571 37. RY*( 2) C 2 0.00094 0.65364 38. RY*( 3) C 2 0.00094 0.65364 39. RY*( 4) C 2 0.00016 0.83832 40. RY*( 5) C 2 0.00001 4.05539 41. RY*( 6) C 2 0.00001 2.03308 42. RY*( 7) C 2 0.00001 2.04856 43. RY*( 8) C 2 0.00001 2.05974 44. RY*( 9) C 2 0.00001 1.74782 45. RY*( 10) C 2 0.00001 1.74779 46. RY*( 1) H 3 0.00059 0.56851 47. RY*( 2) H 3 0.00007 2.06284 48. RY*( 3) H 3 0.00005 2.14041 49. RY*( 4) H 3 0.00000 2.81568 50. RY*( 1) H 4 0.00059 0.56851 51. RY*( 2) H 4 0.00007 2.06284 52. RY*( 3) H 4 0.00005 2.14041 53. RY*( 4) H 4 0.00000 2.81568 54. RY*( 1) H 5 0.00059 0.56851 55. RY*( 2) H 5 0.00007 2.06284 56. RY*( 3) H 5 0.00005 2.14041 57. RY*( 4) H 5 0.00000 2.81568 58. RY*( 1) C 6 0.00114 0.96571 59. RY*( 2) C 6 0.00094 0.65364 60. RY*( 3) C 6 0.00094 0.65364 61. RY*( 4) C 6 0.00016 0.83832 62. RY*( 5) C 6 0.00001 4.05539 63. RY*( 6) C 6 0.00001 2.03308 64. RY*( 7) C 6 0.00001 2.04856 65. RY*( 8) C 6 0.00001 2.05974 66. RY*( 9) C 6 0.00001 1.74782 67. RY*( 10) C 6 0.00001 1.74779 68. RY*( 1) H 7 0.00059 0.56851 69. RY*( 2) H 7 0.00007 2.06284 70. RY*( 3) H 7 0.00005 2.14041 71. RY*( 4) H 7 0.00000 2.81568 72. RY*( 1) H 8 0.00059 0.56851 73. RY*( 2) H 8 0.00007 2.06284 74. RY*( 3) H 8 0.00005 2.14041 75. RY*( 4) H 8 0.00000 2.81568 76. RY*( 1) H 9 0.00059 0.56851 77. RY*( 2) H 9 0.00007 2.06284 78. RY*( 3) H 9 0.00005 2.14041 79. RY*( 4) H 9 0.00000 2.81568 80. RY*( 1) C 10 0.00114 0.96571 81. RY*( 2) C 10 0.00094 0.65364 82. RY*( 3) C 10 0.00094 0.65364 83. RY*( 4) C 10 0.00016 0.83832 84. RY*( 5) C 10 0.00001 4.05539 85. RY*( 6) C 10 0.00001 2.03308 86. RY*( 7) C 10 0.00001 2.04856 87. RY*( 8) C 10 0.00001 2.05974 88. RY*( 9) C 10 0.00001 1.74782 89. RY*( 10) C 10 0.00001 1.74779 90. RY*( 1) H 11 0.00059 0.56851 91. RY*( 2) H 11 0.00007 2.06284 92. RY*( 3) H 11 0.00005 2.14041 93. RY*( 4) H 11 0.00000 2.81568 94. RY*( 1) H 12 0.00059 0.56851 95. RY*( 2) H 12 0.00007 2.06284 96. RY*( 3) H 12 0.00005 2.14041 97. RY*( 4) H 12 0.00000 2.81568 98. RY*( 1) H 13 0.00059 0.56851 99. RY*( 2) H 13 0.00007 2.06284 100. RY*( 3) H 13 0.00005 2.14041 101. RY*( 4) H 13 0.00000 2.81568 102. RY*( 1) C 14 0.00114 0.96571 103. RY*( 2) C 14 0.00094 0.65364 104. RY*( 3) C 14 0.00094 0.65364 105. RY*( 4) C 14 0.00016 0.83832 106. RY*( 5) C 14 0.00001 4.05539 107. RY*( 6) C 14 0.00001 2.03308 108. RY*( 7) C 14 0.00001 2.04856 109. RY*( 8) C 14 0.00001 2.05974 110. RY*( 9) C 14 0.00001 1.74782 111. RY*( 10) C 14 0.00001 1.74779 112. RY*( 1) H 15 0.00059 0.56851 113. RY*( 2) H 15 0.00007 2.06284 114. RY*( 3) H 15 0.00005 2.14041 115. RY*( 4) H 15 0.00000 2.81568 116. RY*( 1) H 16 0.00059 0.56851 117. RY*( 2) H 16 0.00007 2.06284 118. RY*( 3) H 16 0.00005 2.14041 119. RY*( 4) H 16 0.00000 2.81568 120. RY*( 1) H 17 0.00059 0.56851 121. RY*( 2) H 17 0.00007 2.06284 122. RY*( 3) H 17 0.00005 2.14041 123. RY*( 4) H 17 0.00000 2.81568 124. BD*( 1) P 1 - C 2 0.04344 0.03227 125. BD*( 1) P 1 - C 6 0.04344 0.03227 126. BD*( 1) P 1 - C 10 0.04344 0.03227 127. BD*( 1) P 1 - C 14 0.04344 0.03227 128. BD*( 1) C 2 - H 3 0.00439 0.27762 129. BD*( 1) C 2 - H 4 0.00439 0.27762 130. BD*( 1) C 2 - H 5 0.00439 0.27762 131. BD*( 1) C 6 - H 7 0.00439 0.27762 132. BD*( 1) C 6 - H 8 0.00439 0.27762 133. BD*( 1) C 6 - H 9 0.00439 0.27762 134. BD*( 1) C 10 - H 11 0.00439 0.27762 135. BD*( 1) C 10 - H 12 0.00439 0.27762 136. BD*( 1) C 10 - H 13 0.00439 0.27762 137. BD*( 1) C 14 - H 15 0.00439 0.27762 138. BD*( 1) C 14 - H 16 0.00439 0.27762 139. BD*( 1) C 14 - H 17 0.00439 0.27762 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05032 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|MOM12| 21-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[P (CH3]4]+ Optimisation||1,1|P,0,0.,0.,0.|C,0,1.04868708,1.04868708,1.04 868708|H,0,1.68344513,0.42463803,1.68344513|H,0,1.68344513,1.68344513, 0.42463803|H,0,0.42463803,1.68344513,1.68344513|C,0,-1.04868708,-1.048 68708,1.04868708|H,0,-1.68344513,-0.42463803,1.68344513|H,0,-1.6834451 3,-1.68344513,0.42463803|H,0,-0.42463803,-1.68344513,1.68344513|C,0,-1 .04868708,1.04868708,-1.04868708|H,0,-0.42463803,1.68344513,-1.6834451 3|H,0,-1.68344513,0.42463803,-1.68344513|H,0,-1.68344513,1.68344513,-0 .42463803|C,0,1.04868708,-1.04868708,-1.04868708|H,0,1.68344513,-1.683 44513,-0.42463803|H,0,0.42463803,-1.68344513,-1.68344513|H,0,1.6834451 3,-0.42463803,-1.68344513||Version=EM64W-G09RevD.01|State=1-A1|HF=-500 .8271721|RMSD=7.742e-009|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.| PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 14:46:16 2014.