Entering Link 1 = C:\G09W\l1.exe PID= 4268. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\Mini project\PCH34_MOs.chk --------------------------------------------------- # 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=1/1,7; 99/5=1,9=1/99; -------------- [P(CH3)4]+ Mos -------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.04855 1.04855 1.04855 H 1.68283 1.68283 0.42358 H 0.42358 1.68283 1.68283 H 1.68283 0.42358 1.68283 C -1.04855 -1.04855 1.04855 H -1.68283 -0.42358 1.68283 H -1.68283 -1.68283 0.42358 H -0.42358 -1.68283 1.68283 C -1.04855 1.04855 -1.04855 H -0.42358 1.68283 -1.68283 H -1.68283 0.42358 -1.68283 H -1.68283 1.68283 -0.42358 C 1.04855 -1.04855 -1.04855 H 1.68283 -0.42358 -1.68283 H 1.68283 -1.68283 -0.42358 H 0.42358 -1.68283 -1.68283 P 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048546 1.048546 1.048546 2 1 0 1.682825 1.682825 0.423576 3 1 0 0.423576 1.682825 1.682825 4 1 0 1.682825 0.423576 1.682825 5 6 0 -1.048546 -1.048546 1.048546 6 1 0 -1.682825 -0.423576 1.682825 7 1 0 -1.682825 -1.682825 0.423576 8 1 0 -0.423576 -1.682825 1.682825 9 6 0 -1.048546 1.048546 -1.048546 10 1 0 -0.423576 1.682825 -1.682825 11 1 0 -1.682825 0.423576 -1.682825 12 1 0 -1.682825 1.682825 -0.423576 13 6 0 1.048546 -1.048546 -1.048546 14 1 0 1.682825 -0.423576 -1.682825 15 1 0 1.682825 -1.682825 -0.423576 16 1 0 0.423576 -1.682825 -1.682825 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093256 0.000000 3 H 1.093256 1.780848 0.000000 4 H 1.093256 1.780848 1.780848 0.000000 5 C 2.965736 3.912974 3.166993 3.166993 0.000000 6 H 3.166993 4.165362 2.978901 3.470630 1.093256 7 H 3.912974 4.759749 4.165362 4.165362 1.093256 8 H 3.166993 4.165362 3.470630 2.978901 1.093256 9 C 2.965736 3.166993 3.166993 3.912974 2.965736 10 H 3.166993 2.978901 3.470630 4.165362 3.912974 11 H 3.912974 4.165362 4.165362 4.759749 3.166993 12 H 3.166993 3.470630 2.978901 4.165362 3.166993 13 C 2.965736 3.166993 3.912974 3.166993 2.965736 14 H 3.166993 2.978901 4.165362 3.470630 3.912974 15 H 3.166993 3.470630 4.165362 2.978901 3.166993 16 H 3.912974 4.165362 4.759749 4.165362 3.166993 17 P 1.816135 2.417275 2.417275 2.417275 1.816135 6 7 8 9 10 6 H 0.000000 7 H 1.780848 0.000000 8 H 1.780848 1.780848 0.000000 9 C 3.166993 3.166993 3.912974 0.000000 10 H 4.165362 4.165362 4.759749 1.093256 0.000000 11 H 3.470630 2.978901 4.165362 1.093256 1.780848 12 H 2.978901 3.470630 4.165362 1.093256 1.780848 13 C 3.912974 3.166993 3.166993 2.965736 3.166993 14 H 4.759749 4.165362 4.165362 3.166993 2.978901 15 H 4.165362 3.470630 2.978901 3.912974 4.165362 16 H 4.165362 2.978901 3.470630 3.166993 3.470630 17 P 2.417275 2.417275 2.417275 1.816135 2.417275 11 12 13 14 15 11 H 0.000000 12 H 1.780848 0.000000 13 C 3.166993 3.912974 0.000000 14 H 3.470630 4.165362 1.093256 0.000000 15 H 4.165362 4.759749 1.093256 1.780848 0.000000 16 H 2.978901 4.165362 1.093256 1.780848 1.780848 17 P 2.417275 2.417275 1.816135 2.417275 2.417275 16 17 16 H 0.000000 17 P 2.417275 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 6 0 1.048546 1.048546 1.048546 2 1 0 1.682825 1.682825 0.423576 3 1 0 0.423576 1.682825 1.682825 4 1 0 1.682825 0.423576 1.682825 5 6 0 -1.048546 -1.048546 1.048546 6 1 0 -1.682825 -0.423576 1.682825 7 1 0 -1.682825 -1.682825 0.423576 8 1 0 -0.423576 -1.682825 1.682825 9 6 0 -1.048546 1.048546 -1.048546 10 1 0 -0.423576 1.682825 -1.682825 11 1 0 -1.682825 0.423576 -1.682825 12 1 0 -1.682825 1.682825 -0.423576 13 6 0 1.048546 -1.048546 -1.048546 14 1 0 1.682825 -0.423576 -1.682825 15 1 0 1.682825 -1.682825 -0.423576 16 1 0 0.423576 -1.682825 -1.682825 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3105167 3.3105167 3.3105167 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7329279320 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. 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) = -500.827173357 A.U. after 10 cycles Convg = 0.8074D-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 -- -77.34264 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80810 -4.96964 -4.96964 -4.96964 -0.99292 Alpha occ. eigenvalues -- -0.89093 -0.89093 -0.89093 -0.73283 -0.63389 Alpha occ. eigenvalues -- -0.63389 -0.63389 -0.60243 -0.60243 -0.57890 Alpha occ. eigenvalues -- -0.57890 -0.57890 -0.53920 -0.53920 -0.53920 Alpha virt. eigenvalues -- -0.10993 -0.10993 -0.10993 -0.10173 -0.05079 Alpha virt. eigenvalues -- -0.04118 -0.04118 -0.03842 -0.03842 -0.03842 Alpha virt. eigenvalues -- 0.00630 0.00630 0.00630 0.02560 0.02560 Alpha virt. eigenvalues -- 0.02560 0.19741 0.19741 0.19741 0.24755 Alpha virt. eigenvalues -- 0.24755 0.29694 0.43555 0.43555 0.43555 Alpha virt. eigenvalues -- 0.46699 0.46699 0.46699 0.47374 0.56956 Alpha virt. eigenvalues -- 0.56956 0.57693 0.57693 0.57693 0.68540 Alpha virt. eigenvalues -- 0.68540 0.68540 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71086 0.71626 0.71626 0.71626 0.74123 Alpha virt. eigenvalues -- 0.74123 0.81644 0.81644 0.81644 1.09605 Alpha virt. eigenvalues -- 1.09605 1.09605 1.22836 1.22836 1.22836 Alpha virt. eigenvalues -- 1.23802 1.30762 1.30762 1.50625 1.50625 Alpha virt. eigenvalues -- 1.50625 1.75153 1.85198 1.85198 1.85198 Alpha virt. eigenvalues -- 1.85296 1.87367 1.87367 1.87942 1.87942 Alpha virt. eigenvalues -- 1.87942 1.93234 1.93234 1.93234 1.96591 Alpha virt. eigenvalues -- 1.96591 1.96591 2.14744 2.14744 2.14744 Alpha virt. eigenvalues -- 2.19208 2.19208 2.19208 2.19510 2.19510 Alpha virt. eigenvalues -- 2.41843 2.47386 2.47386 2.47386 2.61150 Alpha virt. eigenvalues -- 2.61150 2.65380 2.65380 2.65380 2.67392 Alpha virt. eigenvalues -- 2.67392 2.67392 2.95859 3.00697 3.00697 Alpha virt. eigenvalues -- 3.00697 3.22442 3.22442 3.22442 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25122 3.25122 3.25122 3.35008 Alpha virt. eigenvalues -- 4.26261 4.27366 4.27366 4.27366 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34264 -10.37614 -10.37614 -10.37614 -10.37614 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00048 0.00135 8 3PY 0.00004 0.00027 0.00048 0.00027 0.00135 9 3PZ 0.00004 0.00048 0.00027 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 19 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 20 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 24 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 25 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 29 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 30 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00777 0.00777 0.00777 -0.00964 37 3PX -0.00004 -0.00027 0.00027 0.00048 -0.00135 38 3PY -0.00004 -0.00027 0.00048 0.00027 -0.00135 39 3PZ 0.00004 0.00048 -0.00027 -0.00027 0.00135 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 47 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 48 3PX -0.00003 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -0.00008 60 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 61 9 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 62 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 63 2PX 0.00005 -0.00011 0.00011 -0.00016 0.00011 64 2PY -0.00005 0.00011 -0.00016 0.00011 -0.00011 65 2PZ 0.00005 -0.00016 0.00011 -0.00011 0.00011 66 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 67 3PX -0.00004 0.00027 -0.00027 0.00048 -0.00135 68 3PY 0.00004 -0.00027 0.00048 -0.00027 0.00135 69 3PZ -0.00004 0.00048 -0.00027 0.00027 -0.00135 70 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 71 4YY -0.00004 0.00453 -0.00447 0.00453 -0.00452 72 4ZZ -0.00004 0.00447 -0.00453 0.00453 -0.00452 73 4XY 0.00008 -0.00008 0.00005 -0.00005 0.00012 74 4XZ -0.00008 0.00005 -0.00008 0.00005 -0.00012 75 4YZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 76 10 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 77 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 78 3PX 0.00001 -0.00007 0.00007 -0.00010 0.00009 79 3PY 0.00003 -0.00009 0.00006 -0.00001 0.00008 80 3PZ -0.00003 0.00006 -0.00009 0.00001 -0.00008 81 11 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 82 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 83 3PX -0.00003 0.00009 -0.00001 0.00006 -0.00008 84 3PY -0.00001 0.00007 -0.00010 0.00007 -0.00009 85 3PZ -0.00003 0.00006 -0.00001 0.00009 -0.00008 86 12 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 87 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 88 3PX -0.00003 0.00001 -0.00009 0.00006 -0.00008 89 3PY 0.00003 -0.00001 0.00006 -0.00009 0.00008 90 3PZ 0.00001 -0.00010 0.00007 -0.00007 0.00009 91 13 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 92 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 93 2PX -0.00005 0.00011 0.00011 -0.00016 -0.00011 94 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 95 2PZ 0.00005 -0.00016 -0.00011 0.00011 0.00011 96 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 97 3PX 0.00004 -0.00027 -0.00027 0.00048 0.00135 98 3PY -0.00004 0.00027 0.00048 -0.00027 -0.00135 99 3PZ -0.00004 0.00048 0.00027 -0.00027 -0.00135 100 4XX -0.00004 0.00453 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-0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51541 107 2S 0.27857 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51541 112 2S 0.27857 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51541 117 2S 0.27857 118 3PX 0.00399 119 3PY 0.00442 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21024 127 3PX 0.79637 128 3PY 0.79637 129 3PZ 0.79637 130 4S 0.15025 131 4PX 0.13246 132 4PY 0.13246 133 4PZ 0.13246 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05767 138 5XZ 0.05767 139 5YZ 0.05767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135277 0.377549 0.377549 0.377549 -0.032300 -0.001802 2 H 0.377549 0.484053 -0.016313 -0.016313 0.001673 0.000006 3 H 0.377549 -0.016313 0.484053 -0.016313 -0.001802 0.000790 4 H 0.377549 -0.016313 -0.016313 0.484053 -0.001802 -0.000138 5 C -0.032300 0.001673 -0.001802 -0.001802 5.135277 0.377549 6 H -0.001802 0.000006 0.000790 -0.000138 0.377549 0.484053 7 H 0.001673 -0.000030 0.000006 0.000006 0.377549 -0.016313 8 H -0.001802 0.000006 -0.000138 0.000790 0.377549 -0.016313 9 C -0.032300 -0.001802 -0.001802 0.001673 -0.032300 -0.001802 10 H -0.001802 0.000790 -0.000138 0.000006 0.001673 0.000006 11 H 0.001673 0.000006 0.000006 -0.000030 -0.001802 -0.000138 12 H -0.001802 -0.000138 0.000790 0.000006 -0.001802 0.000790 13 C -0.032300 -0.001802 0.001673 -0.001802 -0.032300 0.001673 14 H -0.001802 0.000790 0.000006 -0.000138 0.001673 -0.000030 15 H -0.001802 -0.000138 0.000006 0.000790 -0.001802 0.000006 16 H 0.001673 0.000006 -0.000030 0.000006 -0.001802 0.000006 17 P 0.345142 -0.021534 -0.021534 -0.021534 0.345142 -0.021534 7 8 9 10 11 12 1 C 0.001673 -0.001802 -0.032300 -0.001802 0.001673 -0.001802 2 H -0.000030 0.000006 -0.001802 0.000790 0.000006 -0.000138 3 H 0.000006 -0.000138 -0.001802 -0.000138 0.000006 0.000790 4 H 0.000006 0.000790 0.001673 0.000006 -0.000030 0.000006 5 C 0.377549 0.377549 -0.032300 0.001673 -0.001802 -0.001802 6 H -0.016313 -0.016313 -0.001802 0.000006 -0.000138 0.000790 7 H 0.484053 -0.016313 -0.001802 0.000006 0.000790 -0.000138 8 H -0.016313 0.484053 0.001673 -0.000030 0.000006 0.000006 9 C -0.001802 0.001673 5.135277 0.377549 0.377549 0.377549 10 H 0.000006 -0.000030 0.377549 0.484053 -0.016313 -0.016313 11 H 0.000790 0.000006 0.377549 -0.016313 0.484053 -0.016313 12 H -0.000138 0.000006 0.377549 -0.016313 -0.016313 0.484053 13 C -0.001802 -0.001802 -0.032300 -0.001802 -0.001802 0.001673 14 H 0.000006 0.000006 -0.001802 0.000790 -0.000138 0.000006 15 H -0.000138 0.000790 0.001673 0.000006 0.000006 -0.000030 16 H 0.000790 -0.000138 -0.001802 -0.000138 0.000790 0.000006 17 P -0.021534 -0.021534 0.345142 -0.021534 -0.021534 -0.021534 13 14 15 16 17 1 C -0.032300 -0.001802 -0.001802 0.001673 0.345142 2 H -0.001802 0.000790 -0.000138 0.000006 -0.021534 3 H 0.001673 0.000006 0.000006 -0.000030 -0.021534 4 H -0.001802 -0.000138 0.000790 0.000006 -0.021534 5 C -0.032300 0.001673 -0.001802 -0.001802 0.345142 6 H 0.001673 -0.000030 0.000006 0.000006 -0.021534 7 H -0.001802 0.000006 -0.000138 0.000790 -0.021534 8 H -0.001802 0.000006 0.000790 -0.000138 -0.021534 9 C -0.032300 -0.001802 0.001673 -0.001802 0.345142 10 H -0.001802 0.000790 0.000006 -0.000138 -0.021534 11 H -0.001802 -0.000138 0.000006 0.000790 -0.021534 12 H 0.001673 0.000006 -0.000030 0.000006 -0.021534 13 C 5.135277 0.377549 0.377549 0.377549 0.345142 14 H 0.377549 0.484053 -0.016313 -0.016313 -0.021534 15 H 0.377549 -0.016313 0.484053 -0.016313 -0.021534 16 H 0.377549 -0.016313 -0.016313 0.484053 -0.021534 17 P 0.345142 -0.021534 -0.021534 -0.021534 13.154640 Mulliken atomic charges: 1 1 C -0.510375 2 H 0.193192 3 H 0.193192 4 H 0.193192 5 C -0.510375 6 H 0.193192 7 H 0.193192 8 H 0.193192 9 C -0.510375 10 H 0.193192 11 H 0.193192 12 H 0.193192 13 C -0.510375 14 H 0.193192 15 H 0.193192 16 H 0.193192 17 P 0.723193 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069202 5 C 0.069202 9 C 0.069202 13 C 0.069202 17 P 0.723193 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 602.8395 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= -31.2742 YY= -31.2742 ZZ= -31.2742 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= 1.9419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8019 YYYY= -246.8019 ZZZZ= -246.8019 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4155 XXZZ= -74.4155 YYZZ= -74.4155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627329279320D+02 E-N=-1.693685005653D+03 KE= 4.978571806974D+02 Symmetry A KE= 2.853344100955D+02 Symmetry B1 KE= 7.084092353396D+01 Symmetry B2 KE= 7.084092353396D+01 Symmetry B3 KE= 7.084092353396D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342638 106.043699 2 (T2)--O -10.376142 15.881637 3 (T2)--O -10.376142 15.881637 4 (T2)--O -10.376142 15.881637 5 (A1)--O -10.376137 15.882441 6 (A1)--O -6.808100 15.682392 7 (T2)--O -4.969639 14.704808 8 (T2)--O -4.969639 14.704808 9 (T2)--O -4.969639 14.704808 10 (A1)--O -0.992917 1.499257 11 (T2)--O -0.890930 1.374349 12 (T2)--O -0.890930 1.374349 13 (T2)--O -0.890930 1.374349 14 (A1)--O -0.732832 1.628099 15 (T2)--O -0.633892 1.029277 16 (T2)--O -0.633892 1.029277 17 (T2)--O -0.633892 1.029277 18 (E)--O -0.602434 0.965659 19 (E)--O -0.602434 0.965659 20 (T1)--O -0.578902 1.048241 21 (T1)--O -0.578902 1.048241 22 (T1)--O -0.578902 1.048241 23 (T2)--O -0.539205 1.382149 24 (T2)--O -0.539205 1.382149 25 (T2)--O -0.539205 1.382149 26 (T2)--V -0.109932 1.504146 27 (T2)--V -0.109932 1.504146 28 (T2)--V -0.109932 1.504146 29 (A1)--V -0.101727 0.892438 30 (A1)--V -0.050794 2.726228 31 (E)--V -0.041183 0.829485 32 (E)--V -0.041183 0.829485 33 (T2)--V -0.038422 0.862554 34 (T2)--V -0.038422 0.862554 35 (T2)--V -0.038422 0.862554 36 (T2)--V 0.006302 1.144337 37 (T2)--V 0.006302 1.144337 38 (T2)--V 0.006302 1.144337 39 (T1)--V 0.025602 1.012136 40 (T1)--V 0.025602 1.012136 41 (T1)--V 0.025602 1.012136 42 (T2)--V 0.197414 1.950898 43 (T2)--V 0.197414 1.950898 44 (T2)--V 0.197414 1.950898 45 (E)--V 0.247553 1.735050 46 (E)--V 0.247553 1.735050 47 (A1)--V 0.296935 1.651442 48 (T2)--V 0.435550 1.925672 49 (T2)--V 0.435550 1.925672 50 (T2)--V 0.435550 1.925672 51 (T2)--V 0.466988 1.878286 52 (T2)--V 0.466988 1.878286 53 (T2)--V 0.466988 1.878286 54 (A1)--V 0.473741 1.860268 55 (E)--V 0.569565 1.890741 56 (E)--V 0.569565 1.890741 57 (T1)--V 0.576935 1.780028 58 (T1)--V 0.576935 1.780028 59 (T1)--V 0.576935 1.780028 60 (T2)--V 0.685404 2.265674 61 (T2)--V 0.685404 2.265674 62 (T2)--V 0.685404 2.265674 63 (T1)--V 0.697383 2.477073 64 (T1)--V 0.697383 2.477073 65 (T1)--V 0.697383 2.477073 66 (A1)--V 0.710858 2.551689 67 (T2)--V 0.716258 2.657468 68 (T2)--V 0.716258 2.657468 69 (T2)--V 0.716258 2.657468 70 (E)--V 0.741230 2.422512 71 (E)--V 0.741230 2.422512 72 (T2)--V 0.816444 2.753208 73 (T2)--V 0.816444 2.753208 74 (T2)--V 0.816444 2.753208 75 (T2)--V 1.096053 2.255482 76 (T2)--V 1.096053 2.255482 77 (T2)--V 1.096053 2.255482 78 (T1)--V 1.228363 2.454821 79 (T1)--V 1.228363 2.454821 80 (T1)--V 1.228363 2.454821 81 (A1)--V 1.238017 2.314062 82 (E)--V 1.307616 2.554631 83 (E)--V 1.307616 2.554631 84 (T2)--V 1.506248 2.730105 85 (T2)--V 1.506248 2.730105 86 (T2)--V 1.506248 2.730105 87 (A1)--V 1.751527 3.729210 88 (T1)--V 1.851977 2.841355 89 (T1)--V 1.851977 2.841355 90 (T1)--V 1.851977 2.841355 91 (A2)--V 1.852964 2.835370 92 (E)--V 1.873670 3.112744 93 (E)--V 1.873670 3.112744 94 (T2)--V 1.879425 3.195883 95 (T2)--V 1.879425 3.195883 96 (T2)--V 1.879425 3.195883 97 (T1)--V 1.932343 3.276285 98 (T1)--V 1.932343 3.276285 99 (T1)--V 1.932343 3.276285 100 (T2)--V 1.965908 3.593200 101 (T2)--V 1.965908 3.593200 102 (T2)--V 1.965908 3.593200 103 (T1)--V 2.147441 3.209969 104 (T1)--V 2.147441 3.209969 105 (T1)--V 2.147441 3.209969 106 (T2)--V 2.192082 3.329301 107 (T2)--V 2.192082 3.329301 108 (T2)--V 2.192082 3.329301 109 (E)--V 2.195103 3.380565 110 (E)--V 2.195103 3.380565 111 (A1)--V 2.418429 3.506124 112 (T2)--V 2.473856 3.538882 113 (T2)--V 2.473856 3.538882 114 (T2)--V 2.473856 3.538882 115 (E)--V 2.611503 3.784196 116 (E)--V 2.611503 3.784196 117 (T1)--V 2.653803 3.780645 118 (T1)--V 2.653803 3.780645 119 (T1)--V 2.653803 3.780645 120 (T2)--V 2.673917 3.825495 121 (T2)--V 2.673917 3.825495 122 (T2)--V 2.673917 3.825495 123 (A1)--V 2.958588 5.191119 124 (T2)--V 3.006968 4.926174 125 (T2)--V 3.006968 4.926174 126 (T2)--V 3.006968 4.926174 127 (T2)--V 3.224421 5.073594 128 (T2)--V 3.224421 5.073594 129 (T2)--V 3.224421 5.073594 130 (E)--V 3.243236 5.076316 131 (E)--V 3.243236 5.076316 132 (T1)--V 3.251223 5.055504 133 (T1)--V 3.251223 5.055504 134 (T1)--V 3.251223 5.055504 135 (A1)--V 3.350080 10.516816 136 (A1)--V 4.262615 9.986206 137 (T2)--V 4.273657 10.005238 138 (T2)--V 4.273657 10.005238 139 (T2)--V 4.273657 10.005238 Total kinetic energy from orbitals= 4.978571806974D+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]+ Mos Storage needed: 58986 in NPA, 78009 in NBO ( 33552817 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20591 -0.52905 3 C 1 S Ryd( 3S) 0.00142 1.00815 4 C 1 S Ryd( 4S) 0.00001 4.10841 5 C 1 px Val( 2p) 1.28197 -0.31709 6 C 1 px Ryd( 3p) 0.00146 0.48983 7 C 1 py Val( 2p) 1.28197 -0.31709 8 C 1 py Ryd( 3p) 0.00146 0.48983 9 C 1 pz Val( 2p) 1.28197 -0.31709 10 C 1 pz Ryd( 3p) 0.00146 0.48983 11 C 1 dxy Ryd( 3d) 0.00094 2.23946 12 C 1 dxz Ryd( 3d) 0.00094 2.23946 13 C 1 dyz Ryd( 3d) 0.00094 2.23946 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75468 15 C 1 dz2 Ryd( 3d) 0.00010 1.75468 16 H 2 S Val( 1S) 0.70120 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49635 18 H 2 px Ryd( 2p) 0.00017 2.37108 19 H 2 py Ryd( 2p) 0.00017 2.37108 20 H 2 pz Ryd( 2p) 0.00014 2.35365 21 H 3 S Val( 1S) 0.70120 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49635 23 H 3 px Ryd( 2p) 0.00014 2.35365 24 H 3 py Ryd( 2p) 0.00017 2.37108 25 H 3 pz Ryd( 2p) 0.00017 2.37108 26 H 4 S Val( 1S) 0.70120 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49635 28 H 4 px Ryd( 2p) 0.00017 2.37108 29 H 4 py Ryd( 2p) 0.00014 2.35365 30 H 4 pz Ryd( 2p) 0.00017 2.37108 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20591 -0.52905 33 C 5 S Ryd( 3S) 0.00142 1.00815 34 C 5 S Ryd( 4S) 0.00001 4.10841 35 C 5 px Val( 2p) 1.28197 -0.31709 36 C 5 px Ryd( 3p) 0.00146 0.48983 37 C 5 py Val( 2p) 1.28197 -0.31709 38 C 5 py Ryd( 3p) 0.00146 0.48983 39 C 5 pz Val( 2p) 1.28197 -0.31709 40 C 5 pz Ryd( 3p) 0.00146 0.48983 41 C 5 dxy Ryd( 3d) 0.00094 2.23946 42 C 5 dxz Ryd( 3d) 0.00094 2.23946 43 C 5 dyz Ryd( 3d) 0.00094 2.23946 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75468 45 C 5 dz2 Ryd( 3d) 0.00010 1.75468 46 H 6 S Val( 1S) 0.70120 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49635 48 H 6 px Ryd( 2p) 0.00017 2.37108 49 H 6 py Ryd( 2p) 0.00014 2.35365 50 H 6 pz Ryd( 2p) 0.00017 2.37108 51 H 7 S Val( 1S) 0.70120 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49635 53 H 7 px Ryd( 2p) 0.00017 2.37108 54 H 7 py Ryd( 2p) 0.00017 2.37108 55 H 7 pz Ryd( 2p) 0.00014 2.35365 56 H 8 S Val( 1S) 0.70120 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49635 58 H 8 px Ryd( 2p) 0.00014 2.35365 59 H 8 py Ryd( 2p) 0.00017 2.37108 60 H 8 pz Ryd( 2p) 0.00017 2.37108 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20591 -0.52905 63 C 9 S Ryd( 3S) 0.00142 1.00815 64 C 9 S Ryd( 4S) 0.00001 4.10841 65 C 9 px Val( 2p) 1.28197 -0.31709 66 C 9 px Ryd( 3p) 0.00146 0.48983 67 C 9 py Val( 2p) 1.28197 -0.31709 68 C 9 py Ryd( 3p) 0.00146 0.48983 69 C 9 pz Val( 2p) 1.28197 -0.31709 70 C 9 pz Ryd( 3p) 0.00146 0.48983 71 C 9 dxy Ryd( 3d) 0.00094 2.23946 72 C 9 dxz Ryd( 3d) 0.00094 2.23946 73 C 9 dyz Ryd( 3d) 0.00094 2.23946 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75468 75 C 9 dz2 Ryd( 3d) 0.00010 1.75468 76 H 10 S Val( 1S) 0.70120 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49635 78 H 10 px Ryd( 2p) 0.00014 2.35365 79 H 10 py Ryd( 2p) 0.00017 2.37108 80 H 10 pz Ryd( 2p) 0.00017 2.37108 81 H 11 S Val( 1S) 0.70120 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49635 83 H 11 px Ryd( 2p) 0.00017 2.37108 84 H 11 py Ryd( 2p) 0.00014 2.35365 85 H 11 pz Ryd( 2p) 0.00017 2.37108 86 H 12 S Val( 1S) 0.70120 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49635 88 H 12 px Ryd( 2p) 0.00017 2.37108 89 H 12 py Ryd( 2p) 0.00017 2.37108 90 H 12 pz Ryd( 2p) 0.00014 2.35365 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20591 -0.52905 93 C 13 S Ryd( 3S) 0.00142 1.00815 94 C 13 S Ryd( 4S) 0.00001 4.10841 95 C 13 px Val( 2p) 1.28197 -0.31709 96 C 13 px Ryd( 3p) 0.00146 0.48983 97 C 13 py Val( 2p) 1.28197 -0.31709 98 C 13 py Ryd( 3p) 0.00146 0.48983 99 C 13 pz Val( 2p) 1.28197 -0.31709 100 C 13 pz Ryd( 3p) 0.00146 0.48983 101 C 13 dxy Ryd( 3d) 0.00094 2.23946 102 C 13 dxz Ryd( 3d) 0.00094 2.23946 103 C 13 dyz Ryd( 3d) 0.00094 2.23946 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75468 105 C 13 dz2 Ryd( 3d) 0.00010 1.75468 106 H 14 S Val( 1S) 0.70120 -0.07632 107 H 14 S Ryd( 2S) 0.00056 0.49635 108 H 14 px Ryd( 2p) 0.00017 2.37108 109 H 14 py Ryd( 2p) 0.00014 2.35365 110 H 14 pz Ryd( 2p) 0.00017 2.37108 111 H 15 S Val( 1S) 0.70120 -0.07632 112 H 15 S Ryd( 2S) 0.00056 0.49635 113 H 15 px Ryd( 2p) 0.00017 2.37108 114 H 15 py Ryd( 2p) 0.00017 2.37108 115 H 15 pz Ryd( 2p) 0.00014 2.35365 116 H 16 S Val( 1S) 0.70120 -0.07632 117 H 16 S Ryd( 2S) 0.00056 0.49635 118 H 16 px Ryd( 2p) 0.00014 2.35365 119 H 16 py Ryd( 2p) 0.00017 2.37108 120 H 16 pz Ryd( 2p) 0.00017 2.37108 121 P 17 S Cor( 1S) 2.00000 -76.49120 122 P 17 S Cor( 2S) 1.99865 -7.46650 123 P 17 S Val( 3S) 1.03661 -0.56867 124 P 17 S Ryd( 4S) 0.00205 0.50144 125 P 17 S Ryd( 5S) 0.00000 3.25301 126 P 17 px Cor( 2p) 1.99983 -4.96001 127 P 17 px Val( 3p) 0.75045 -0.24742 128 P 17 px Ryd( 4p) 0.00055 0.22902 129 P 17 py Cor( 2p) 1.99983 -4.96001 130 P 17 py Val( 3p) 0.75045 -0.24742 131 P 17 py Ryd( 4p) 0.00055 0.22902 132 P 17 pz Cor( 2p) 1.99983 -4.96001 133 P 17 pz Val( 3p) 0.75045 -0.24742 134 P 17 pz Ryd( 4p) 0.00055 0.22902 135 P 17 dxy Ryd( 3d) 0.01133 0.87876 136 P 17 dxz Ryd( 3d) 0.01133 0.87876 137 P 17 dyz Ryd( 3d) 0.01133 0.87876 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65148 139 P 17 dz2 Ryd( 3d) 0.00449 0.65148 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06007 1.99942 5.05181 0.00884 7.06007 H 2 0.29775 0.00000 0.70120 0.00105 0.70225 H 3 0.29775 0.00000 0.70120 0.00105 0.70225 H 4 0.29775 0.00000 0.70120 0.00105 0.70225 C 5 -1.06007 1.99942 5.05181 0.00884 7.06007 H 6 0.29775 0.00000 0.70120 0.00105 0.70225 H 7 0.29775 0.00000 0.70120 0.00105 0.70225 H 8 0.29775 0.00000 0.70120 0.00105 0.70225 C 9 -1.06007 1.99942 5.05181 0.00884 7.06007 H 10 0.29775 0.00000 0.70120 0.00105 0.70225 H 11 0.29775 0.00000 0.70120 0.00105 0.70225 H 12 0.29775 0.00000 0.70120 0.00105 0.70225 C 13 -1.06007 1.99942 5.05181 0.00884 7.06007 H 14 0.29775 0.00000 0.70120 0.00105 0.70225 H 15 0.29775 0.00000 0.70120 0.00105 0.70225 H 16 0.29775 0.00000 0.70120 0.00105 0.70225 P 17 1.66722 9.99814 3.28796 0.04669 13.33278 ======================================================================= * Total * 1.00000 17.99581 31.90958 0.09461 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90958 ( 99.7174% of 32) Natural Minimal Basis 49.90539 ( 99.8108% of 50) Natural Rydberg Basis 0.09461 ( 0.1892% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) 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 49.72296 0.27704 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 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72716 ( 99.147% of 32) ================== ============================ Total Lewis 49.72296 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22666 ( 0.453% of 50) Rydberg non-Lewis 0.05038 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27704 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98383) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0145 0.0099 -0.0122 -0.0122 0.0000 0.0060 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98383) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4992 0.0145 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0052 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98383) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 -0.4992 0.0145 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0052 -0.0030 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 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 5. (1.98383) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 0.4992 -0.0145 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0052 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98383) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0145 0.0099 0.0122 0.0122 0.0000 0.0060 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98383) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.4992 -0.0145 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0052 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 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 9. (1.98383) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.4992 -0.0145 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0052 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98383) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 -0.4992 0.0145 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0052 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98383) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0145 -0.0099 -0.0122 0.0122 0.0000 0.0060 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 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 13. (1.98383) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 0.4992 -0.0145 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0052 -0.0030 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 14. (1.98383) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0145 -0.0099 0.0122 -0.0122 0.0000 0.0060 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 15. (1.98383) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4992 0.0145 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0052 -0.0030 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 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 17. (1.99942) CR ( 1) C 1 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 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 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 20. (1.99942) CR ( 1) C 13 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 21. (2.00000) CR ( 1) P 17 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 22. (1.99865) CR ( 2) P 17 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 23. (1.99983) CR ( 3) P 17 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 24. (1.99983) CR ( 4) P 17 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 25. (1.99983) CR ( 5) P 17 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 26. (0.00114) RY*( 1) C 1 s( 61.19%)p 0.59( 36.03%)d 0.05( 2.78%) 0.0000 -0.0233 0.7799 0.0564 0.0107 0.3464 0.0107 0.3464 0.0107 0.3464 0.0963 0.0963 0.0963 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1784 -0.1754 0.1432 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3807 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1432 29. (0.00016) RY*( 4) C 1 s( 23.38%)p 2.42( 56.71%)d 0.85( 19.91%) 0.0000 0.0307 0.4802 0.0479 0.0164 -0.4345 0.0164 -0.4345 0.0164 -0.4345 0.2576 0.2576 0.2576 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d51.02( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 36. (0.00059) RY*( 1) H 2 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 -0.0994 -0.0994 -0.1683 37. (0.00007) RY*( 2) H 2 s( 4.63%)p20.60( 95.37%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 -0.1683 -0.0994 -0.0994 41. (0.00007) RY*( 2) H 3 s( 4.63%)p20.60( 95.37%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 -0.0994 -0.1683 -0.0994 45. (0.00007) RY*( 2) H 4 s( 4.63%)p20.60( 95.37%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.19%)p 0.59( 36.03%)d 0.05( 2.78%) 0.0000 -0.0233 0.7799 0.0564 -0.0107 -0.3464 -0.0107 -0.3464 0.0107 0.3464 0.0963 -0.0963 -0.0963 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1784 -0.1754 -0.1432 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3807 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1432 51. (0.00016) RY*( 4) C 5 s( 23.38%)p 2.42( 56.71%)d 0.85( 19.91%) 0.0000 0.0307 0.4802 0.0479 -0.0164 0.4345 -0.0164 0.4345 0.0164 -0.4345 0.2576 -0.2576 -0.2576 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d51.02( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 58. (0.00059) RY*( 1) H 6 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 0.0994 0.1683 -0.0994 59. (0.00007) RY*( 2) H 6 s( 4.63%)p20.60( 95.37%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 0.0994 0.0994 -0.1683 63. (0.00007) RY*( 2) H 7 s( 4.63%)p20.60( 95.37%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 0.1683 0.0994 -0.0994 67. (0.00007) RY*( 2) H 8 s( 4.63%)p20.60( 95.37%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.19%)p 0.59( 36.03%)d 0.05( 2.78%) 0.0000 -0.0233 0.7799 0.0564 -0.0107 -0.3464 0.0107 0.3464 -0.0107 -0.3464 -0.0963 0.0963 -0.0963 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1784 0.1754 0.1432 0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3807 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1432 73. (0.00016) RY*( 4) C 9 s( 23.38%)p 2.42( 56.71%)d 0.85( 19.91%) 0.0000 0.0307 0.4802 0.0479 -0.0164 0.4345 0.0164 -0.4345 -0.0164 0.4345 -0.2576 0.2576 -0.2576 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d51.02( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 80. (0.00059) RY*( 1) H 10 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 0.1683 -0.0994 0.0994 81. (0.00007) RY*( 2) H 10 s( 4.63%)p20.60( 95.37%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 0.0994 -0.1683 0.0994 85. (0.00007) RY*( 2) H 11 s( 4.63%)p20.60( 95.37%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 0.0994 -0.0994 0.1683 89. (0.00007) RY*( 2) H 12 s( 4.63%)p20.60( 95.37%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.19%)p 0.59( 36.03%)d 0.05( 2.78%) 0.0000 -0.0233 0.7799 0.0564 0.0107 0.3464 -0.0107 -0.3464 -0.0107 -0.3464 -0.0963 -0.0963 0.0963 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1784 0.1754 -0.1432 -0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3807 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1432 95. (0.00016) RY*( 4) C 13 s( 23.38%)p 2.42( 56.71%)d 0.85( 19.91%) 0.0000 0.0307 0.4802 0.0479 0.0164 -0.4345 -0.0164 0.4345 -0.0164 0.4345 -0.2576 -0.2576 0.2576 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d51.02( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 102. (0.00059) RY*( 1) H 14 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 -0.0994 0.1683 0.0994 103. (0.00007) RY*( 2) H 14 s( 4.63%)p20.60( 95.37%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 -0.0994 0.0994 0.1683 107. (0.00007) RY*( 2) H 15 s( 4.63%)p20.60( 95.37%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.19%)p 0.05( 4.81%) -0.0018 0.9757 -0.1683 0.0994 0.0994 111. (0.00007) RY*( 2) H 16 s( 4.63%)p20.60( 95.37%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.57%)d37.96( 97.43%) 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 -0.1201 0.9871 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.57%)d37.96( 97.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1201 0.0000 0.0000 0.0000 0.0000 0.9871 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.57%)d37.96( 97.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9871 0.0000 0.0000 117. (0.00449) RY*( 4) P 17 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 118. (0.00449) RY*( 5) P 17 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 119. (0.00205) RY*( 6) P 17 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 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.9928 0.1196 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1196 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.9928 0.0000 0.0000 0.0000 0.0000 0.1196 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0145 -0.0099 0.0122 0.0122 0.0000 -0.0060 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4992 -0.0145 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0052 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 0.4992 -0.0145 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0052 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04348) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 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 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 -0.4992 0.0145 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0052 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0145 -0.0099 -0.0122 -0.0122 0.0000 -0.0060 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.4992 0.0145 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0052 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04348) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 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 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.4992 0.0145 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0052 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 0.4992 -0.0145 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0052 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0145 0.0099 0.0122 -0.0122 0.0000 -0.0060 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04348) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 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 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 -0.4992 0.0145 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0052 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0145 0.0099 -0.0122 0.0122 0.0000 -0.0060 ( 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 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4992 -0.0145 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0052 0.0030 ( 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. (0.04348) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 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 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 2 124.9 45.0 123.8 45.0 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.6 54.0 133.4 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.4 54.0 316.6 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.4 126.0 46.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.6 126.0 223.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 135.0 56.2 135.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 44.6 126.0 43.4 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 55.1 315.0 56.2 315.0 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 225.4 126.0 226.6 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98383 -0.69157 131(v) 2. BD ( 1) C 1 - H 3 1.98383 -0.69157 139(v) 3. BD ( 1) C 1 - H 4 1.98383 -0.69157 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78616 131(g),135(g),139(g),129(v) 133(v),138(v) 5. BD ( 1) C 5 - H 6 1.98383 -0.69157 139(v) 6. BD ( 1) C 5 - H 7 1.98383 -0.69157 127(v) 7. BD ( 1) C 5 - H 8 1.98383 -0.69157 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78616 127(g),135(g),139(g),124(v) 132(v),136(v) 9. BD ( 1) C 9 - H 10 1.98383 -0.69157 131(v) 10. BD ( 1) C 9 - H 11 1.98383 -0.69157 127(v) 11. BD ( 1) C 9 - H 12 1.98383 -0.69157 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78616 127(g),131(g),139(g),126(v) 130(v),137(v) 13. BD ( 1) C 13 - H 14 1.98383 -0.69157 131(v) 14. BD ( 1) C 13 - H 15 1.98383 -0.69157 135(v) 15. BD ( 1) C 13 - H 16 1.98383 -0.69157 127(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78616 127(g),131(g),135(g),125(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49119 22. CR ( 2) P 17 1.99865 -7.46624 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96001 24. CR ( 4) P 17 1.99983 -4.96001 25. CR ( 5) P 17 1.99983 -4.96001 26. RY*( 1) C 1 0.00114 0.96620 27. RY*( 2) C 1 0.00094 0.65356 28. RY*( 3) C 1 0.00094 0.65356 29. RY*( 4) C 1 0.00016 0.83709 30. RY*( 5) C 1 0.00001 4.05552 31. RY*( 6) C 1 0.00001 2.03327 32. RY*( 7) C 1 0.00001 2.04863 33. RY*( 8) C 1 0.00001 2.05970 34. RY*( 9) C 1 0.00001 1.74801 35. RY*( 10) C 1 0.00001 1.74797 36. RY*( 1) H 2 0.00059 0.56945 37. RY*( 2) H 2 0.00007 2.06212 38. RY*( 3) H 2 0.00005 2.14041 39. RY*( 4) H 2 0.00000 2.81543 40. RY*( 1) H 3 0.00059 0.56945 41. RY*( 2) H 3 0.00007 2.06212 42. RY*( 3) H 3 0.00005 2.14041 43. RY*( 4) H 3 0.00000 2.81543 44. RY*( 1) H 4 0.00059 0.56945 45. RY*( 2) H 4 0.00007 2.06212 46. RY*( 3) H 4 0.00005 2.14041 47. RY*( 4) H 4 0.00000 2.81543 48. RY*( 1) C 5 0.00114 0.96620 49. RY*( 2) C 5 0.00094 0.65356 50. RY*( 3) C 5 0.00094 0.65356 51. RY*( 4) C 5 0.00016 0.83709 52. RY*( 5) C 5 0.00001 4.05552 53. RY*( 6) C 5 0.00001 2.03327 54. RY*( 7) C 5 0.00001 2.04863 55. RY*( 8) C 5 0.00001 2.05970 56. RY*( 9) C 5 0.00001 1.74801 57. RY*( 10) C 5 0.00001 1.74797 58. RY*( 1) H 6 0.00059 0.56945 59. RY*( 2) H 6 0.00007 2.06212 60. RY*( 3) H 6 0.00005 2.14041 61. RY*( 4) H 6 0.00000 2.81543 62. RY*( 1) H 7 0.00059 0.56945 63. RY*( 2) H 7 0.00007 2.06212 64. RY*( 3) H 7 0.00005 2.14041 65. RY*( 4) H 7 0.00000 2.81543 66. RY*( 1) H 8 0.00059 0.56945 67. RY*( 2) H 8 0.00007 2.06212 68. RY*( 3) H 8 0.00005 2.14041 69. RY*( 4) H 8 0.00000 2.81543 70. RY*( 1) C 9 0.00114 0.96620 71. RY*( 2) C 9 0.00094 0.65356 72. RY*( 3) C 9 0.00094 0.65356 73. RY*( 4) C 9 0.00016 0.83709 74. RY*( 5) C 9 0.00001 4.05552 75. RY*( 6) C 9 0.00001 2.03327 76. RY*( 7) C 9 0.00001 2.04863 77. RY*( 8) C 9 0.00001 2.05970 78. RY*( 9) C 9 0.00001 1.74801 79. RY*( 10) C 9 0.00001 1.74797 80. RY*( 1) H 10 0.00059 0.56945 81. RY*( 2) H 10 0.00007 2.06212 82. RY*( 3) H 10 0.00005 2.14041 83. RY*( 4) H 10 0.00000 2.81543 84. RY*( 1) H 11 0.00059 0.56945 85. RY*( 2) H 11 0.00007 2.06212 86. RY*( 3) H 11 0.00005 2.14041 87. RY*( 4) H 11 0.00000 2.81543 88. RY*( 1) H 12 0.00059 0.56945 89. RY*( 2) H 12 0.00007 2.06212 90. RY*( 3) H 12 0.00005 2.14041 91. RY*( 4) H 12 0.00000 2.81543 92. RY*( 1) C 13 0.00114 0.96620 93. RY*( 2) C 13 0.00094 0.65356 94. RY*( 3) C 13 0.00094 0.65356 95. RY*( 4) C 13 0.00016 0.83709 96. RY*( 5) C 13 0.00001 4.05552 97. RY*( 6) C 13 0.00001 2.03327 98. RY*( 7) C 13 0.00001 2.04863 99. RY*( 8) C 13 0.00001 2.05970 100. RY*( 9) C 13 0.00001 1.74801 101. RY*( 10) C 13 0.00001 1.74797 102. RY*( 1) H 14 0.00059 0.56945 103. RY*( 2) H 14 0.00007 2.06212 104. RY*( 3) H 14 0.00005 2.14041 105. RY*( 4) H 14 0.00000 2.81543 106. RY*( 1) H 15 0.00059 0.56945 107. RY*( 2) H 15 0.00007 2.06212 108. RY*( 3) H 15 0.00005 2.14041 109. RY*( 4) H 15 0.00000 2.81543 110. RY*( 1) H 16 0.00059 0.56945 111. RY*( 2) H 16 0.00007 2.06212 112. RY*( 3) H 16 0.00005 2.14041 113. RY*( 4) H 16 0.00000 2.81543 114. RY*( 1) P 17 0.00546 0.85552 115. RY*( 2) P 17 0.00546 0.85552 116. RY*( 3) P 17 0.00546 0.85552 117. RY*( 4) P 17 0.00449 0.65148 118. RY*( 5) P 17 0.00449 0.65148 119. RY*( 6) P 17 0.00205 0.50117 120. RY*( 7) P 17 0.00048 0.22991 121. RY*( 8) P 17 0.00048 0.22991 122. RY*( 9) P 17 0.00048 0.22991 123. RY*( 10) P 17 0.00000 3.25301 124. BD*( 1) C 1 - H 2 0.00439 0.27757 125. BD*( 1) C 1 - H 3 0.00439 0.27757 126. BD*( 1) C 1 - H 4 0.00439 0.27757 127. BD*( 1) C 1 - P 17 0.04348 0.03241 128. BD*( 1) C 5 - H 6 0.00439 0.27757 129. BD*( 1) C 5 - H 7 0.00439 0.27757 130. BD*( 1) C 5 - H 8 0.00439 0.27757 131. BD*( 1) C 5 - P 17 0.04348 0.03241 132. BD*( 1) C 9 - H 10 0.00439 0.27757 133. BD*( 1) C 9 - H 11 0.00439 0.27757 134. BD*( 1) C 9 - H 12 0.00439 0.27757 135. BD*( 1) C 9 - P 17 0.04348 0.03241 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27757 138. BD*( 1) C 13 - H 16 0.00439 0.27757 139. BD*( 1) C 13 - P 17 0.04348 0.03241 ------------------------------- Total Lewis 49.72296 ( 99.4459%) Valence non-Lewis 0.22666 ( 0.4533%) Rydberg non-Lewis 0.05038 ( 0.1008%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-270|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|AC4610|21-Jan-2013| 0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[P(CH3)4]+ Mos ||1,1|C,0,1.04854618,1.04854618,1.04854618|H,0,1.68282529,1.68282529,0 .42357573|H,0,0.42357573,1.68282529,1.68282529|H,0,1.68282529,0.423575 73,1.68282529|C,0,-1.04854618,-1.04854618,1.04854618|H,0,-1.68282529,- 0.42357573,1.68282529|H,0,-1.68282529,-1.68282529,0.42357573|H,0,-0.42 357573,-1.68282529,1.68282529|C,0,-1.04854618,1.04854618,-1.04854618|H ,0,-0.42357573,1.68282529,-1.68282529|H,0,-1.68282529,0.42357573,-1.68 282529|H,0,-1.68282529,1.68282529,-0.42357573|C,0,1.04854618,-1.048546 18,-1.04854618|H,0,1.68282529,-0.42357573,-1.68282529|H,0,1.68282529,- 1.68282529,-0.42357573|H,0,0.42357573,-1.68282529,-1.68282529|P,0,0.,0 .,0.||Version=EM64W-G09RevC.01|State=1-A1|HF=-500.8271734|RMSD=8.074e- 009|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1), 6SGD(H2)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:17:38 2013.