Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101032/Gau-4920.inp" -scrdir="/home/scan-user-1/run/101032/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4921. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8129348.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- PMe4 Energy ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.0487 -1.0487 1.0487 C 1.0487 1.0487 1.0487 C 1.0487 -1.0487 -1.0487 C -1.0487 1.0487 -1.0487 H 0.42466 1.68349 1.68349 H 1.68349 0.42466 1.68349 H 1.68349 1.68349 0.42466 H -1.68349 1.68349 -0.42466 H -0.42466 1.68349 -1.68349 H -1.68349 0.42466 -1.68349 H 1.68349 -0.42466 -1.68349 H 1.68349 -1.68349 -0.42466 H 0.42466 -1.68349 -1.68349 H -1.68349 -0.42466 1.68349 H -1.68349 -1.68349 0.42466 H -0.42466 -1.68349 1.68349 P 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048703 -1.048703 1.048703 2 6 0 1.048703 1.048703 1.048703 3 6 0 1.048703 -1.048703 -1.048703 4 6 0 -1.048703 1.048703 -1.048703 5 1 0 0.424655 1.683490 1.683490 6 1 0 1.683490 0.424655 1.683490 7 1 0 1.683490 1.683490 0.424655 8 1 0 -1.683490 1.683490 -0.424655 9 1 0 -0.424655 1.683490 -1.683490 10 1 0 -1.683490 0.424655 -1.683490 11 1 0 1.683490 -0.424655 -1.683490 12 1 0 1.683490 -1.683490 -0.424655 13 1 0 0.424655 -1.683490 -1.683490 14 1 0 -1.683490 -0.424655 1.683490 15 1 0 -1.683490 -1.683490 0.424655 16 1 0 -0.424655 -1.683490 1.683490 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966180 0.000000 3 C 2.966180 2.966180 0.000000 4 C 2.966180 2.966180 2.966180 0.000000 5 H 3.168378 1.093318 3.913974 3.168378 0.000000 6 H 3.168378 1.093318 3.168378 3.913974 1.780262 7 H 3.913974 1.093318 3.168378 3.168378 1.780262 8 H 3.168378 3.168378 3.913974 1.093318 2.981367 9 H 3.913974 3.168378 3.168378 1.093318 3.472446 10 H 3.168378 3.913974 3.168378 1.093318 4.167193 11 H 3.913974 3.168378 1.093318 3.168378 4.167193 12 H 3.168378 3.168378 1.093318 3.913974 4.167193 13 H 3.168378 3.913974 1.093318 3.168378 4.761629 14 H 1.093318 3.168378 3.913974 3.168378 2.981367 15 H 1.093318 3.913974 3.168378 3.168378 4.167193 16 H 1.093318 3.168378 3.168378 3.913974 3.472446 17 P 1.816407 1.816407 1.816407 1.816407 2.418390 6 7 8 9 10 6 H 0.000000 7 H 1.780262 0.000000 8 H 4.167193 3.472446 0.000000 9 H 4.167193 2.981367 1.780262 0.000000 10 H 4.761629 4.167193 1.780262 1.780262 0.000000 11 H 3.472446 2.981367 4.167193 2.981367 3.472446 12 H 2.981367 3.472446 4.761629 4.167193 4.167193 13 H 4.167193 4.167193 4.167193 3.472446 2.981367 14 H 3.472446 4.167193 2.981367 4.167193 3.472446 15 H 4.167193 4.761629 3.472446 4.167193 2.981367 16 H 2.981367 4.167193 4.167193 4.761629 4.167193 17 P 2.418390 2.418390 2.418390 2.418390 2.418390 11 12 13 14 15 11 H 0.000000 12 H 1.780262 0.000000 13 H 1.780262 1.780262 0.000000 14 H 4.761629 4.167193 4.167193 0.000000 15 H 4.167193 3.472446 2.981367 1.780262 0.000000 16 H 4.167193 2.981367 3.472446 1.780262 1.780262 17 P 2.418390 2.418390 2.418390 2.418390 2.418390 16 17 16 H 0.000000 17 P 2.418390 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 -1.048703 -1.048703 1.048703 2 6 0 1.048703 1.048703 1.048703 3 6 0 1.048703 -1.048703 -1.048703 4 6 0 -1.048703 1.048703 -1.048703 5 1 0 0.424655 1.683490 1.683490 6 1 0 1.683490 0.424655 1.683490 7 1 0 1.683490 1.683490 0.424655 8 1 0 -1.683490 1.683490 -0.424655 9 1 0 -0.424655 1.683490 -1.683490 10 1 0 -1.683490 0.424655 -1.683490 11 1 0 1.683490 -0.424655 -1.683490 12 1 0 1.683490 -1.683490 -0.424655 13 1 0 0.424655 -1.683490 -1.683490 14 1 0 -1.683490 -0.424655 1.683490 15 1 0 -1.683490 -1.683490 0.424655 16 1 0 -0.424655 -1.683490 1.683490 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088898 3.3088898 3.3088898 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 262.6751447788 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) = -500.827171997 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -- -77.34282 -10.37613 -10.37613 -10.37613 -10.37613 Alpha occ. eigenvalues -- -6.80824 -4.96978 -4.96978 -4.96978 -0.99275 Alpha occ. eigenvalues -- -0.89085 -0.89085 -0.89085 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11010 -0.11010 -0.11010 -0.10154 -0.05099 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19722 0.19722 0.19722 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29668 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46740 0.46740 0.46740 0.47401 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57692 0.57692 0.57692 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71105 0.71620 0.71620 0.71620 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09571 Alpha virt. eigenvalues -- 1.09571 1.09571 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23832 1.30723 1.30723 1.50573 1.50573 Alpha virt. eigenvalues -- 1.50573 1.75108 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87433 1.87433 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88007 1.93271 1.93271 1.93271 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14677 2.14677 2.14677 Alpha virt. eigenvalues -- 2.19102 2.19102 2.19102 2.19402 2.19402 Alpha virt. eigenvalues -- 2.41968 2.47512 2.47512 2.47512 2.61130 Alpha virt. eigenvalues -- 2.61130 2.65361 2.65361 2.65361 2.67383 Alpha virt. eigenvalues -- 2.67383 2.67383 2.95819 3.00646 3.00646 Alpha virt. eigenvalues -- 3.00646 3.22456 3.22456 3.22456 3.24330 Alpha virt. eigenvalues -- 3.24330 3.25156 3.25156 3.25156 3.34986 Alpha virt. eigenvalues -- 4.26247 4.27342 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34282 -10.37613 -10.37613 -10.37613 -10.37613 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 0.00016 0.00011 0.00011 0.00011 4 2PY 0.00005 0.00011 0.00016 0.00011 0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX -0.00004 -0.00047 -0.00027 -0.00027 -0.00135 8 3PY -0.00004 -0.00027 -0.00047 -0.00027 -0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ 0.00008 0.00005 0.00008 0.00005 0.00012 15 4YZ 0.00008 0.00008 0.00005 0.00005 0.00012 16 2 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 17 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 18 2PX -0.00005 0.00016 0.00011 -0.00011 -0.00011 19 2PY -0.00005 0.00011 0.00016 -0.00011 -0.00011 20 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 21 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 22 3PX 0.00004 -0.00047 -0.00027 0.00027 0.00135 23 3PY 0.00004 -0.00027 -0.00047 0.00027 0.00135 24 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 25 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 26 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 27 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 28 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 29 4XZ -0.00008 0.00005 0.00008 -0.00005 -0.00012 30 4YZ -0.00008 0.00008 0.00005 -0.00005 -0.00012 31 3 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 0.00016 -0.00011 0.00011 -0.00011 34 2PY 0.00005 -0.00011 0.00016 -0.00011 0.00011 35 2PZ 0.00005 -0.00011 0.00011 -0.00016 0.00011 36 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 37 3PX 0.00004 -0.00047 0.00027 -0.00027 0.00135 38 3PY -0.00004 0.00027 -0.00047 0.00027 -0.00135 39 3PZ -0.00004 0.00027 -0.00027 0.00047 -0.00135 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00447 0.00453 -0.00452 42 4ZZ -0.00004 0.00453 -0.00453 0.00447 -0.00452 43 4XY 0.00008 -0.00005 0.00005 -0.00008 0.00012 44 4XZ 0.00008 -0.00005 0.00008 -0.00005 0.00012 45 4YZ -0.00008 0.00008 -0.00005 0.00005 -0.00012 46 4 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 47 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 48 2PX 0.00005 0.00016 -0.00011 -0.00011 0.00011 49 2PY -0.00005 -0.00011 0.00016 0.00011 -0.00011 50 2PZ 0.00005 0.00011 -0.00011 -0.00016 0.00011 51 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 52 3PX -0.00004 -0.00047 0.00027 0.00027 -0.00135 53 3PY 0.00004 0.00027 -0.00047 -0.00027 0.00135 54 3PZ -0.00004 -0.00027 0.00027 0.00047 -0.00135 55 4XX -0.00004 -0.00447 0.00453 0.00453 -0.00452 56 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 57 4ZZ -0.00004 -0.00453 0.00453 0.00447 -0.00452 58 4XY 0.00008 0.00005 -0.00005 -0.00008 0.00012 59 4XZ -0.00008 -0.00005 0.00008 0.00005 -0.00012 60 4YZ 0.00008 0.00008 -0.00005 -0.00005 0.00012 61 5 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 62 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 63 3PX -0.00001 0.00010 0.00007 -0.00007 -0.00009 64 3PY 0.00003 -0.00001 -0.00006 0.00009 0.00008 65 3PZ 0.00003 -0.00001 -0.00009 0.00006 0.00008 66 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 67 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 68 3PX 0.00003 -0.00006 -0.00001 0.00009 0.00008 69 3PY -0.00001 0.00007 0.00010 -0.00007 -0.00009 70 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 71 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 72 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 73 3PX 0.00003 -0.00006 -0.00009 0.00001 0.00008 74 3PY 0.00003 -0.00009 -0.00006 0.00001 0.00008 75 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 76 8 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 -0.00003 -0.00006 0.00009 0.00001 -0.00008 79 3PY 0.00003 0.00009 -0.00006 -0.00001 0.00008 80 3PZ 0.00001 0.00007 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0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04365 132 4PY 0.00000 0.04365 133 4PZ 0.00000 0.00000 0.04365 134 5XX 0.00000 0.00000 0.00000 0.00638 135 5YY 0.00000 0.00000 0.00000 -0.00058 0.00638 136 5ZZ 0.00000 0.00000 0.00000 -0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00638 137 5XY 0.00000 0.01564 138 5XZ 0.00000 0.00000 0.01564 139 5YZ 0.00000 0.00000 0.00000 0.01564 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68071 3 2PX 0.71154 4 2PY 0.71154 5 2PZ 0.71154 6 3S 0.69080 7 3PX 0.34138 8 3PY 0.34138 9 3PZ 0.34138 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 C 1S 1.99197 17 2S 0.68071 18 2PX 0.71154 19 2PY 0.71154 20 2PZ 0.71154 21 3S 0.69080 22 3PX 0.34138 23 3PY 0.34138 24 3PZ 0.34138 25 4XX -0.01113 26 4YY -0.01113 27 4ZZ -0.01113 28 4XY 0.00731 29 4XZ 0.00731 30 4YZ 0.00731 31 3 C 1S 1.99197 32 2S 0.68071 33 2PX 0.71154 34 2PY 0.71154 35 2PZ 0.71154 36 3S 0.69080 37 3PX 0.34138 38 3PY 0.34138 39 3PZ 0.34138 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 4 C 1S 1.99197 47 2S 0.68071 48 2PX 0.71154 49 2PY 0.71154 50 2PZ 0.71154 51 3S 0.69080 52 3PX 0.34138 53 3PY 0.34138 54 3PZ 0.34138 55 4XX -0.01113 56 4YY -0.01113 57 4ZZ -0.01113 58 4XY 0.00731 59 4XZ 0.00731 60 4YZ 0.00731 61 5 H 1S 0.51536 62 2S 0.27858 63 3PX 0.00399 64 3PY 0.00442 65 3PZ 0.00442 66 6 H 1S 0.51536 67 2S 0.27858 68 3PX 0.00442 69 3PY 0.00399 70 3PZ 0.00442 71 7 H 1S 0.51536 72 2S 0.27858 73 3PX 0.00442 74 3PY 0.00442 75 3PZ 0.00399 76 8 H 1S 0.51536 77 2S 0.27858 78 3PX 0.00442 79 3PY 0.00442 80 3PZ 0.00399 81 9 H 1S 0.51536 82 2S 0.27858 83 3PX 0.00399 84 3PY 0.00442 85 3PZ 0.00442 86 10 H 1S 0.51536 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00399 90 3PZ 0.00442 91 11 H 1S 0.51536 92 2S 0.27858 93 3PX 0.00442 94 3PY 0.00399 95 3PZ 0.00442 96 12 H 1S 0.51536 97 2S 0.27858 98 3PX 0.00442 99 3PY 0.00442 100 3PZ 0.00399 101 13 H 1S 0.51536 102 2S 0.27858 103 3PX 0.00399 104 3PY 0.00442 105 3PZ 0.00442 106 14 H 1S 0.51536 107 2S 0.27858 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51536 112 2S 0.27858 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51536 117 2S 0.27858 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 1.21038 127 3PX 0.79628 128 3PY 0.79628 129 3PZ 0.79628 130 4S 0.14997 131 4PX 0.13225 132 4PY 0.13225 133 4PZ 0.13225 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05763 138 5XZ 0.05763 139 5YZ 0.05763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135559 -0.032262 -0.032262 -0.032262 -0.001796 -0.001796 2 C -0.032262 5.135559 -0.032262 -0.032262 0.377506 0.377506 3 C -0.032262 -0.032262 5.135559 -0.032262 0.001668 -0.001796 4 C -0.032262 -0.032262 -0.032262 5.135559 -0.001796 0.001668 5 H -0.001796 0.377506 0.001668 -0.001796 0.484075 -0.016362 6 H -0.001796 0.377506 -0.001796 0.001668 -0.016362 0.484075 7 H 0.001668 0.377506 -0.001796 -0.001796 -0.016362 -0.016362 8 H -0.001796 -0.001796 0.001668 0.377506 0.000785 0.000006 9 H 0.001668 -0.001796 -0.001796 0.377506 -0.000137 0.000006 10 H -0.001796 0.001668 -0.001796 0.377506 0.000006 -0.000029 11 H 0.001668 -0.001796 0.377506 -0.001796 0.000006 -0.000137 12 H -0.001796 -0.001796 0.377506 0.001668 0.000006 0.000785 13 H -0.001796 0.001668 0.377506 -0.001796 -0.000029 0.000006 14 H 0.377506 -0.001796 0.001668 -0.001796 0.000785 -0.000137 15 H 0.377506 0.001668 -0.001796 -0.001796 0.000006 0.000006 16 H 0.377506 -0.001796 -0.001796 0.001668 -0.000137 0.000785 17 P 0.345258 0.345258 0.345258 0.345258 -0.021453 -0.021453 7 8 9 10 11 12 1 C 0.001668 -0.001796 0.001668 -0.001796 0.001668 -0.001796 2 C 0.377506 -0.001796 -0.001796 0.001668 -0.001796 -0.001796 3 C -0.001796 0.001668 -0.001796 -0.001796 0.377506 0.377506 4 C -0.001796 0.377506 0.377506 0.377506 -0.001796 0.001668 5 H -0.016362 0.000785 -0.000137 0.000006 0.000006 0.000006 6 H -0.016362 0.000006 0.000006 -0.000029 -0.000137 0.000785 7 H 0.484075 -0.000137 0.000785 0.000006 0.000785 -0.000137 8 H -0.000137 0.484075 -0.016362 -0.016362 0.000006 -0.000029 9 H 0.000785 -0.016362 0.484075 -0.016362 0.000785 0.000006 10 H 0.000006 -0.016362 -0.016362 0.484075 -0.000137 0.000006 11 H 0.000785 0.000006 0.000785 -0.000137 0.484075 -0.016362 12 H -0.000137 -0.000029 0.000006 0.000006 -0.016362 0.484075 13 H 0.000006 0.000006 -0.000137 0.000785 -0.016362 -0.016362 14 H 0.000006 0.000785 0.000006 -0.000137 -0.000029 0.000006 15 H -0.000029 -0.000137 0.000006 0.000785 0.000006 -0.000137 16 H 0.000006 0.000006 -0.000029 0.000006 0.000006 0.000785 17 P -0.021453 -0.021453 -0.021453 -0.021453 -0.021453 -0.021453 13 14 15 16 17 1 C -0.001796 0.377506 0.377506 0.377506 0.345258 2 C 0.001668 -0.001796 0.001668 -0.001796 0.345258 3 C 0.377506 0.001668 -0.001796 -0.001796 0.345258 4 C -0.001796 -0.001796 -0.001796 0.001668 0.345258 5 H -0.000029 0.000785 0.000006 -0.000137 -0.021453 6 H 0.000006 -0.000137 0.000006 0.000785 -0.021453 7 H 0.000006 0.000006 -0.000029 0.000006 -0.021453 8 H 0.000006 0.000785 -0.000137 0.000006 -0.021453 9 H -0.000137 0.000006 0.000006 -0.000029 -0.021453 10 H 0.000785 -0.000137 0.000785 0.000006 -0.021453 11 H -0.016362 -0.000029 0.000006 0.000006 -0.021453 12 H -0.016362 0.000006 -0.000137 0.000785 -0.021453 13 H 0.484075 0.000006 0.000785 -0.000137 -0.021453 14 H 0.000006 0.484075 -0.016362 -0.016362 -0.021453 15 H 0.000785 -0.016362 0.484075 -0.016362 -0.021453 16 H -0.000137 -0.016362 -0.016362 0.484075 -0.021453 17 P -0.021453 -0.021453 -0.021453 -0.021453 13.152018 Mulliken charges: 1 1 C -0.510782 2 C -0.510782 3 C -0.510782 4 C -0.510782 5 H 0.193229 6 H 0.193229 7 H 0.193229 8 H 0.193229 9 H 0.193229 10 H 0.193229 11 H 0.193229 12 H 0.193229 13 H 0.193229 14 H 0.193229 15 H 0.193229 16 H 0.193229 17 P 0.724385 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068904 2 C 0.068904 3 C 0.068904 4 C 0.068904 17 P 0.724385 Electronic spatial extent (au): = 603.1295 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= -31.2626 YY= -31.2626 ZZ= -31.2626 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= 1.9874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8558 YYYY= -246.8558 ZZZZ= -246.8558 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3960 XXZZ= -74.3960 YYZZ= -74.3960 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626751447788D+02 E-N=-1.693567264090D+03 KE= 4.978535201740D+02 Symmetry A KE= 2.853336463922D+02 Symmetry B1 KE= 7.083995792726D+01 Symmetry B2 KE= 7.083995792726D+01 Symmetry B3 KE= 7.083995792726D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342818 106.043707 2 (T2)--O -10.376133 15.881644 3 (T2)--O -10.376133 15.881644 4 (T2)--O -10.376133 15.881644 5 (A1)--O -10.376128 15.882452 6 (A1)--O -6.808236 15.682450 7 (T2)--O -4.969779 14.704868 8 (T2)--O -4.969779 14.704868 9 (T2)--O -4.969779 14.704868 10 (A1)--O -0.992751 1.499369 11 (T2)--O -0.890847 1.374160 12 (T2)--O -0.890847 1.374160 13 (T2)--O -0.890847 1.374160 14 (A1)--O -0.733014 1.627572 15 (T2)--O -0.633751 1.029774 16 (T2)--O -0.633751 1.029774 17 (T2)--O -0.633751 1.029774 18 (E)--O -0.602253 0.965636 19 (E)--O -0.602253 0.965636 20 (T1)--O -0.578750 1.048132 21 (T1)--O -0.578750 1.048132 22 (T1)--O -0.578750 1.048132 23 (T2)--O -0.539288 1.381400 24 (T2)--O -0.539288 1.381400 25 (T2)--O -0.539288 1.381400 26 (T2)--V -0.110096 1.504148 27 (T2)--V -0.110096 1.504148 28 (T2)--V -0.110096 1.504148 29 (A1)--V -0.101544 0.893164 30 (A1)--V -0.050991 2.726412 31 (E)--V -0.041312 0.829322 32 (E)--V -0.041312 0.829322 33 (T2)--V -0.038251 0.862926 34 (T2)--V -0.038251 0.862926 35 (T2)--V -0.038251 0.862926 36 (T2)--V 0.006366 1.143409 37 (T2)--V 0.006366 1.143409 38 (T2)--V 0.006366 1.143409 39 (T1)--V 0.025561 1.012245 40 (T1)--V 0.025561 1.012245 41 (T1)--V 0.025561 1.012245 42 (T2)--V 0.197222 1.952355 43 (T2)--V 0.197222 1.952355 44 (T2)--V 0.197222 1.952355 45 (E)--V 0.247594 1.735143 46 (E)--V 0.247594 1.735143 47 (A1)--V 0.296677 1.650320 48 (T2)--V 0.435783 1.925227 49 (T2)--V 0.435783 1.925227 50 (T2)--V 0.435783 1.925227 51 (T2)--V 0.467399 1.878388 52 (T2)--V 0.467399 1.878388 53 (T2)--V 0.467399 1.878388 54 (A1)--V 0.474013 1.859656 55 (E)--V 0.569716 1.890939 56 (E)--V 0.569716 1.890939 57 (T1)--V 0.576919 1.779448 58 (T1)--V 0.576919 1.779448 59 (T1)--V 0.576919 1.779448 60 (T2)--V 0.685458 2.264882 61 (T2)--V 0.685458 2.264882 62 (T2)--V 0.685458 2.264882 63 (T1)--V 0.697359 2.477514 64 (T1)--V 0.697359 2.477514 65 (T1)--V 0.697359 2.477514 66 (A1)--V 0.711049 2.552072 67 (T2)--V 0.716197 2.657870 68 (T2)--V 0.716197 2.657870 69 (T2)--V 0.716197 2.657870 70 (E)--V 0.741069 2.422143 71 (E)--V 0.741069 2.422143 72 (T2)--V 0.816120 2.752678 73 (T2)--V 0.816120 2.752678 74 (T2)--V 0.816120 2.752678 75 (T2)--V 1.095713 2.254643 76 (T2)--V 1.095713 2.254643 77 (T2)--V 1.095713 2.254643 78 (T1)--V 1.228251 2.454536 79 (T1)--V 1.228251 2.454536 80 (T1)--V 1.228251 2.454536 81 (A1)--V 1.238325 2.314852 82 (E)--V 1.307229 2.554001 83 (E)--V 1.307229 2.554001 84 (T2)--V 1.505730 2.729308 85 (T2)--V 1.505730 2.729308 86 (T2)--V 1.505730 2.729308 87 (A1)--V 1.751075 3.728060 88 (T1)--V 1.852322 2.841544 89 (T1)--V 1.852322 2.841544 90 (T1)--V 1.852322 2.841544 91 (A2)--V 1.853302 2.835613 92 (E)--V 1.874332 3.113416 93 (E)--V 1.874332 3.113416 94 (T2)--V 1.880070 3.197200 95 (T2)--V 1.880070 3.197200 96 (T2)--V 1.880070 3.197200 97 (T1)--V 1.932708 3.277249 98 (T1)--V 1.932708 3.277249 99 (T1)--V 1.932708 3.277249 100 (T2)--V 1.965351 3.591595 101 (T2)--V 1.965351 3.591595 102 (T2)--V 1.965351 3.591595 103 (T1)--V 2.146772 3.208509 104 (T1)--V 2.146772 3.208509 105 (T1)--V 2.146772 3.208509 106 (T2)--V 2.191019 3.327849 107 (T2)--V 2.191019 3.327849 108 (T2)--V 2.191019 3.327849 109 (E)--V 2.194019 3.379122 110 (E)--V 2.194019 3.379122 111 (A1)--V 2.419677 3.507177 112 (T2)--V 2.475117 3.540493 113 (T2)--V 2.475117 3.540493 114 (T2)--V 2.475117 3.540493 115 (E)--V 2.611304 3.783885 116 (E)--V 2.611304 3.783885 117 (T1)--V 2.653614 3.780546 118 (T1)--V 2.653614 3.780546 119 (T1)--V 2.653614 3.780546 120 (T2)--V 2.673828 3.825327 121 (T2)--V 2.673828 3.825327 122 (T2)--V 2.673828 3.825327 123 (A1)--V 2.958192 5.190983 124 (T2)--V 3.006459 4.925669 125 (T2)--V 3.006459 4.925669 126 (T2)--V 3.006459 4.925669 127 (T2)--V 3.224558 5.073136 128 (T2)--V 3.224558 5.073136 129 (T2)--V 3.224558 5.073136 130 (E)--V 3.243298 5.076017 131 (E)--V 3.243298 5.076017 132 (T1)--V 3.251557 5.055128 133 (T1)--V 3.251557 5.055128 134 (T1)--V 3.251557 5.055128 135 (A1)--V 3.349861 10.516726 136 (A1)--V 4.262475 9.986776 137 (T2)--V 4.273424 10.005118 138 (T2)--V 4.273424 10.005118 139 (T2)--V 4.273424 10.005118 Total kinetic energy from orbitals= 4.978535201740D+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: PMe4 Energy Storage needed: 58986 in NPA, 78009 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25528 2 C 1 S Val( 2S) 1.20599 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00832 4 C 1 S Ryd( 4S) 0.00001 4.10822 5 C 1 px Val( 2p) 1.28199 -0.31706 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28199 -0.31706 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28199 -0.31706 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23934 12 C 1 dxz Ryd( 3d) 0.00094 2.23934 13 C 1 dyz Ryd( 3d) 0.00094 2.23934 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75461 15 C 1 dz2 Ryd( 3d) 0.00010 1.75461 16 C 2 S Cor( 1S) 1.99942 -10.25528 17 C 2 S Val( 2S) 1.20599 -0.52901 18 C 2 S Ryd( 3S) 0.00142 1.00832 19 C 2 S Ryd( 4S) 0.00001 4.10822 20 C 2 px Val( 2p) 1.28199 -0.31706 21 C 2 px Ryd( 3p) 0.00146 0.49000 22 C 2 py Val( 2p) 1.28199 -0.31706 23 C 2 py Ryd( 3p) 0.00146 0.49000 24 C 2 pz Val( 2p) 1.28199 -0.31706 25 C 2 pz Ryd( 3p) 0.00146 0.49000 26 C 2 dxy Ryd( 3d) 0.00094 2.23934 27 C 2 dxz Ryd( 3d) 0.00094 2.23934 28 C 2 dyz Ryd( 3d) 0.00094 2.23934 29 C 2 dx2y2 Ryd( 3d) 0.00010 1.75461 30 C 2 dz2 Ryd( 3d) 0.00010 1.75461 31 C 3 S Cor( 1S) 1.99942 -10.25528 32 C 3 S Val( 2S) 1.20599 -0.52901 33 C 3 S Ryd( 3S) 0.00142 1.00832 34 C 3 S Ryd( 4S) 0.00001 4.10822 35 C 3 px Val( 2p) 1.28199 -0.31706 36 C 3 px Ryd( 3p) 0.00146 0.49000 37 C 3 py Val( 2p) 1.28199 -0.31706 38 C 3 py Ryd( 3p) 0.00146 0.49000 39 C 3 pz Val( 2p) 1.28199 -0.31706 40 C 3 pz Ryd( 3p) 0.00146 0.49000 41 C 3 dxy Ryd( 3d) 0.00094 2.23934 42 C 3 dxz Ryd( 3d) 0.00094 2.23934 43 C 3 dyz Ryd( 3d) 0.00094 2.23934 44 C 3 dx2y2 Ryd( 3d) 0.00010 1.75461 45 C 3 dz2 Ryd( 3d) 0.00010 1.75461 46 C 4 S Cor( 1S) 1.99942 -10.25528 47 C 4 S Val( 2S) 1.20599 -0.52901 48 C 4 S Ryd( 3S) 0.00142 1.00832 49 C 4 S Ryd( 4S) 0.00001 4.10822 50 C 4 px Val( 2p) 1.28199 -0.31706 51 C 4 px Ryd( 3p) 0.00146 0.49000 52 C 4 py Val( 2p) 1.28199 -0.31706 53 C 4 py Ryd( 3p) 0.00146 0.49000 54 C 4 pz Val( 2p) 1.28199 -0.31706 55 C 4 pz Ryd( 3p) 0.00146 0.49000 56 C 4 dxy Ryd( 3d) 0.00094 2.23934 57 C 4 dxz Ryd( 3d) 0.00094 2.23934 58 C 4 dyz Ryd( 3d) 0.00094 2.23934 59 C 4 dx2y2 Ryd( 3d) 0.00010 1.75461 60 C 4 dz2 Ryd( 3d) 0.00010 1.75461 61 H 5 S Val( 1S) 0.70112 -0.07625 62 H 5 S Ryd( 2S) 0.00056 0.49629 63 H 5 px Ryd( 2p) 0.00014 2.35308 64 H 5 py Ryd( 2p) 0.00017 2.37135 65 H 5 pz Ryd( 2p) 0.00017 2.37135 66 H 6 S Val( 1S) 0.70112 -0.07625 67 H 6 S Ryd( 2S) 0.00056 0.49629 68 H 6 px Ryd( 2p) 0.00017 2.37135 69 H 6 py Ryd( 2p) 0.00014 2.35308 70 H 6 pz Ryd( 2p) 0.00017 2.37135 71 H 7 S Val( 1S) 0.70112 -0.07625 72 H 7 S Ryd( 2S) 0.00056 0.49629 73 H 7 px Ryd( 2p) 0.00017 2.37135 74 H 7 py Ryd( 2p) 0.00017 2.37135 75 H 7 pz Ryd( 2p) 0.00014 2.35308 76 H 8 S Val( 1S) 0.70112 -0.07625 77 H 8 S Ryd( 2S) 0.00056 0.49629 78 H 8 px Ryd( 2p) 0.00017 2.37135 79 H 8 py Ryd( 2p) 0.00017 2.37135 80 H 8 pz Ryd( 2p) 0.00014 2.35308 81 H 9 S Val( 1S) 0.70112 -0.07625 82 H 9 S Ryd( 2S) 0.00056 0.49629 83 H 9 px Ryd( 2p) 0.00014 2.35308 84 H 9 py Ryd( 2p) 0.00017 2.37135 85 H 9 pz Ryd( 2p) 0.00017 2.37135 86 H 10 S Val( 1S) 0.70112 -0.07625 87 H 10 S Ryd( 2S) 0.00056 0.49629 88 H 10 px Ryd( 2p) 0.00017 2.37135 89 H 10 py Ryd( 2p) 0.00014 2.35308 90 H 10 pz Ryd( 2p) 0.00017 2.37135 91 H 11 S Val( 1S) 0.70112 -0.07625 92 H 11 S Ryd( 2S) 0.00056 0.49629 93 H 11 px Ryd( 2p) 0.00017 2.37135 94 H 11 py Ryd( 2p) 0.00014 2.35308 95 H 11 pz Ryd( 2p) 0.00017 2.37135 96 H 12 S Val( 1S) 0.70112 -0.07625 97 H 12 S Ryd( 2S) 0.00056 0.49629 98 H 12 px Ryd( 2p) 0.00017 2.37135 99 H 12 py Ryd( 2p) 0.00017 2.37135 100 H 12 pz Ryd( 2p) 0.00014 2.35308 101 H 13 S Val( 1S) 0.70112 -0.07625 102 H 13 S Ryd( 2S) 0.00056 0.49629 103 H 13 px Ryd( 2p) 0.00014 2.35308 104 H 13 py Ryd( 2p) 0.00017 2.37135 105 H 13 pz Ryd( 2p) 0.00017 2.37135 106 H 14 S Val( 1S) 0.70112 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00017 2.37135 109 H 14 py Ryd( 2p) 0.00014 2.35308 110 H 14 pz Ryd( 2p) 0.00017 2.37135 111 H 15 S Val( 1S) 0.70112 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00017 2.37135 114 H 15 py Ryd( 2p) 0.00017 2.37135 115 H 15 pz Ryd( 2p) 0.00014 2.35308 116 H 16 S Val( 1S) 0.70112 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00014 2.35308 119 H 16 py Ryd( 2p) 0.00017 2.37135 120 H 16 pz Ryd( 2p) 0.00017 2.37135 121 P 17 S Cor( 1S) 2.00000 -76.49162 122 P 17 S Cor( 2S) 1.99865 -7.46647 123 P 17 S Val( 3S) 1.03687 -0.56885 124 P 17 S Ryd( 4S) 0.00204 0.50106 125 P 17 S Ryd( 5S) 0.00000 3.25268 126 P 17 px Cor( 2p) 1.99983 -4.96016 127 P 17 px Val( 3p) 0.75052 -0.24748 128 P 17 px Ryd( 4p) 0.00056 0.22887 129 P 17 py Cor( 2p) 1.99983 -4.96016 130 P 17 py Val( 3p) 0.75052 -0.24748 131 P 17 py Ryd( 4p) 0.00056 0.22887 132 P 17 pz Cor( 2p) 1.99983 -4.96016 133 P 17 pz Val( 3p) 0.75052 -0.24748 134 P 17 pz Ryd( 4p) 0.00056 0.22887 135 P 17 dxy Ryd( 3d) 0.01133 0.87833 136 P 17 dxz Ryd( 3d) 0.01133 0.87833 137 P 17 dyz Ryd( 3d) 0.01133 0.87833 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65133 139 P 17 dz2 Ryd( 3d) 0.00449 0.65133 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 -1.06021 1.99942 5.05197 0.00882 7.06021 C 2 -1.06021 1.99942 5.05197 0.00882 7.06021 C 3 -1.06021 1.99942 5.05197 0.00882 7.06021 C 4 -1.06021 1.99942 5.05197 0.00882 7.06021 H 5 0.29784 0.00000 0.70112 0.00104 0.70216 H 6 0.29784 0.00000 0.70112 0.00104 0.70216 H 7 0.29784 0.00000 0.70112 0.00104 0.70216 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 H 9 0.29784 0.00000 0.70112 0.00104 0.70216 H 10 0.29784 0.00000 0.70112 0.00104 0.70216 H 11 0.29784 0.00000 0.70112 0.00104 0.70216 H 12 0.29784 0.00000 0.70112 0.00104 0.70216 H 13 0.29784 0.00000 0.70112 0.00104 0.70216 H 14 0.29784 0.00000 0.70112 0.00104 0.70216 H 15 0.29784 0.00000 0.70112 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 P 17 1.66675 9.99814 3.28845 0.04667 13.33325 ======================================================================= * Total * 1.00000 17.99581 31.90971 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90971 ( 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) C 2 [core]2S( 1.21)2p( 3.85) C 3 [core]2S( 1.21)2p( 3.85) C 4 [core]2S( 1.21)2p( 3.85) H 5 1S( 0.70) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) 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 49.72320 0.27680 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 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 14 ( 64.79%) 0.8049* C 1 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 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 2. (1.98385) BD ( 1) C 1 - H 15 ( 64.79%) 0.8049* C 1 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 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 3. (1.98385) BD ( 1) C 1 - H 16 ( 64.79%) 0.8049* C 1 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 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 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 ( 40.43%) 0.6359* 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. (1.98385) BD ( 1) C 2 - H 5 ( 64.79%) 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 ( 35.21%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 6. (1.98385) BD ( 1) C 2 - H 6 ( 64.79%) 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 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 7. (1.98385) BD ( 1) C 2 - H 7 ( 64.79%) 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 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 8. (1.98031) BD ( 1) C 2 - P 17 ( 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 ( 40.43%) 0.6359* 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. (1.98385) BD ( 1) C 3 - H 11 ( 64.79%) 0.8049* C 3 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 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 10. (1.98385) BD ( 1) C 3 - H 12 ( 64.79%) 0.8049* C 3 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 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 11. (1.98385) BD ( 1) C 3 - H 13 ( 64.79%) 0.8049* C 3 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 ( 35.21%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 12. (1.98031) BD ( 1) C 3 - P 17 ( 59.57%) 0.7718* C 3 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 ( 40.43%) 0.6359* 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. (1.98385) BD ( 1) C 4 - H 8 ( 64.79%) 0.8049* C 4 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 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 4 - H 9 ( 64.79%) 0.8049* C 4 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 ( 35.21%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 15. (1.98385) BD ( 1) C 4 - H 10 ( 64.79%) 0.8049* C 4 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 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 16. (1.98031) BD ( 1) C 4 - P 17 ( 59.57%) 0.7718* C 4 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 ( 40.43%) 0.6359* 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 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 19. (1.99942) CR ( 1) C 3 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 4 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 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 27. (0.00094) RY*( 2) C 1 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 -0.1434 -0.0021 28. (0.00094) RY*( 3) C 1 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 -0.1434 29. (0.00016) RY*( 4) C 1 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 0.2581 -0.2581 -0.2581 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( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 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 0.1434 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 -0.1434 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 0.2581 0.2581 0.2581 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%)d50.90( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 46. (0.00114) RY*( 1) C 3 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 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 47. (0.00094) RY*( 2) C 3 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 -0.1434 -0.0021 48. (0.00094) RY*( 3) C 3 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 0.1434 49. (0.00016) RY*( 4) C 3 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 -0.2581 -0.2581 0.2581 0.0000 0.0000 50. (0.00001) RY*( 5) C 3 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 51. (0.00001) RY*( 6) C 3 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 52. (0.00001) RY*( 7) C 3 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 53. (0.00001) RY*( 8) C 3 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 54. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 55. (0.00001) RY*(10) C 3 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 56. (0.00114) RY*( 1) C 4 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 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 57. (0.00094) RY*( 2) C 4 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 0.1434 0.0021 58. (0.00094) RY*( 3) C 4 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 0.1434 59. (0.00016) RY*( 4) C 4 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 -0.2581 0.2581 -0.2581 0.0000 0.0000 60. (0.00001) RY*( 5) C 4 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 61. (0.00001) RY*( 6) C 4 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 62. (0.00001) RY*( 7) C 4 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 63. (0.00001) RY*( 8) C 4 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 64. (0.00001) RY*( 9) C 4 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 65. (0.00001) RY*(10) C 4 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 66. (0.00059) RY*( 1) H 5 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 67. (0.00007) RY*( 2) H 5 s( 4.56%)p20.91( 95.44%) 68. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 70. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 71. (0.00007) RY*( 2) H 6 s( 4.56%)p20.91( 95.44%) 72. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 74. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 75. (0.00007) RY*( 2) H 7 s( 4.56%)p20.91( 95.44%) 76. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 78. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1670 79. (0.00007) RY*( 2) H 8 s( 4.56%)p20.91( 95.44%) 80. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 82. (0.00059) RY*( 1) H 9 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 -0.0989 0.0989 83. (0.00007) RY*( 2) H 9 s( 4.56%)p20.91( 95.44%) 84. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 86. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1670 0.0989 87. (0.00007) RY*( 2) H 10 s( 4.56%)p20.91( 95.44%) 88. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 90. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1670 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.56%)p20.91( 95.44%) 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 0.0989 0.1670 95. (0.00007) RY*( 2) H 12 s( 4.56%)p20.91( 95.44%) 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 -0.1670 0.0989 0.0989 99. (0.00007) RY*( 2) H 13 s( 4.56%)p20.91( 95.44%) 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. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1670 -0.0989 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1670 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 0.0989 -0.0989 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.91( 95.44%) 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( 2.60%)d37.41( 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 -0.1059 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 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. (0.00204) 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( 98.53%)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 0.1212 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 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 0.1212 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 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 0.1212 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 14 ( 35.21%) 0.5934* C 1 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 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 15 ( 35.21%) 0.5934* C 1 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 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 16 ( 35.21%) 0.5934* C 1 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 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 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 ( 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 2 - H 5 ( 35.21%) 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 ( 64.79%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 129. (0.00439) BD*( 1) C 2 - H 6 ( 35.21%) 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 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 130. (0.00439) BD*( 1) C 2 - H 7 ( 35.21%) 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 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 131. (0.04344) BD*( 1) C 2 - P 17 ( 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 ( 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 3 - H 11 ( 35.21%) 0.5934* C 3 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 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 133. (0.00439) BD*( 1) C 3 - H 12 ( 35.21%) 0.5934* C 3 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 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 134. (0.00439) BD*( 1) C 3 - H 13 ( 35.21%) 0.5934* C 3 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 ( 64.79%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 135. (0.04344) BD*( 1) C 3 - P 17 ( 40.43%) 0.6359* C 3 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 ( 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 4 - H 8 ( 35.21%) 0.5934* C 4 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 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 4 - H 9 ( 35.21%) 0.5934* C 4 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 ( 64.79%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 138. (0.00439) BD*( 1) C 4 - H 10 ( 35.21%) 0.5934* C 4 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 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 139. (0.04344) BD*( 1) C 4 - P 17 ( 40.43%) 0.6359* C 4 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 ( 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 14 54.5 135.5 54.0 136.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 15 124.8 225.0 123.8 225.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 16 54.5 314.5 54.0 313.4 1.0 -- -- -- 5. BD ( 1) C 2 - H 5 54.5 134.5 54.0 133.4 1.0 -- -- -- 6. BD ( 1) C 2 - H 6 54.5 315.5 54.0 316.6 1.0 -- -- -- 7. BD ( 1) C 2 - H 7 124.8 45.0 123.8 45.0 1.0 -- -- -- 9. BD ( 1) C 3 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 10. BD ( 1) C 3 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 11. BD ( 1) C 3 - H 13 125.5 225.5 126.0 226.6 1.0 -- -- -- 13. BD ( 1) C 4 - H 8 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 4 - H 9 125.5 45.5 126.0 46.6 1.0 -- -- -- 15. BD ( 1) C 4 - H 10 125.5 224.5 126.0 223.4 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) C 1 - H 14 /135. BD*( 1) C 3 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 15 /131. BD*( 1) C 2 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 16 /139. BD*( 1) C 4 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /130. BD*( 1) C 2 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 2 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 3 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 3 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 4 - H 9 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 4 - P 17 1.58 0.82 0.032 5. BD ( 1) C 2 - H 5 /135. BD*( 1) C 3 - P 17 2.88 0.72 0.041 6. BD ( 1) C 2 - H 6 /139. BD*( 1) C 4 - P 17 2.88 0.72 0.041 7. BD ( 1) C 2 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 8. BD ( 1) C 2 - P 17 /125. BD*( 1) C 1 - H 15 1.20 1.06 0.032 8. BD ( 1) C 2 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 2 - P 17 /134. BD*( 1) C 3 - H 13 1.20 1.06 0.032 8. BD ( 1) C 2 - P 17 /135. BD*( 1) C 3 - P 17 1.58 0.82 0.032 8. BD ( 1) C 2 - P 17 /138. BD*( 1) C 4 - H 10 1.20 1.06 0.032 8. BD ( 1) C 2 - P 17 /139. BD*( 1) C 4 - P 17 1.58 0.82 0.032 9. BD ( 1) C 3 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 3 - H 12 /139. BD*( 1) C 4 - P 17 2.88 0.72 0.041 11. BD ( 1) C 3 - H 13 /131. BD*( 1) C 2 - P 17 2.88 0.72 0.041 12. BD ( 1) C 3 - P 17 /124. BD*( 1) C 1 - H 14 1.20 1.06 0.032 12. BD ( 1) C 3 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 3 - P 17 /128. BD*( 1) C 2 - H 5 1.20 1.06 0.032 12. BD ( 1) C 3 - P 17 /131. BD*( 1) C 2 - P 17 1.58 0.82 0.032 12. BD ( 1) C 3 - P 17 /136. BD*( 1) C 4 - H 8 1.20 1.06 0.032 12. BD ( 1) C 3 - P 17 /139. BD*( 1) C 4 - P 17 1.58 0.82 0.032 13. BD ( 1) C 4 - H 8 /135. BD*( 1) C 3 - P 17 2.88 0.72 0.041 14. BD ( 1) C 4 - H 9 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 4 - H 10 /131. BD*( 1) C 2 - P 17 2.88 0.72 0.041 16. BD ( 1) C 4 - P 17 /126. BD*( 1) C 1 - H 16 1.20 1.06 0.032 16. BD ( 1) C 4 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 4 - P 17 /129. BD*( 1) C 2 - H 6 1.20 1.06 0.032 16. BD ( 1) C 4 - P 17 /131. BD*( 1) C 2 - P 17 1.58 0.82 0.032 16. BD ( 1) C 4 - P 17 /133. BD*( 1) C 3 - H 12 1.20 1.06 0.032 16. BD ( 1) C 4 - P 17 /135. BD*( 1) C 3 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 /102. RY*( 1) H 14 0.56 10.82 0.069 17. CR ( 1) C 1 /106. RY*( 1) H 15 0.56 10.82 0.069 17. CR ( 1) C 1 /110. RY*( 1) H 16 0.56 10.82 0.069 18. CR ( 1) C 2 / 66. RY*( 1) H 5 0.56 10.82 0.069 18. CR ( 1) C 2 / 70. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 2 / 74. RY*( 1) H 7 0.56 10.82 0.069 19. CR ( 1) C 3 / 90. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 3 / 94. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 3 / 98. RY*( 1) H 13 0.56 10.82 0.069 20. CR ( 1) C 4 / 78. RY*( 1) H 8 0.56 10.82 0.069 20. CR ( 1) C 4 / 82. RY*( 1) H 9 0.56 10.82 0.069 20. CR ( 1) C 4 / 86. RY*( 1) H 10 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 2 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 3 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 4 - 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 14 1.98385 -0.69146 135(v) 2. BD ( 1) C 1 - H 15 1.98385 -0.69146 131(v) 3. BD ( 1) C 1 - H 16 1.98385 -0.69146 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78615 131(g),135(g),139(g),130(v) 132(v),137(v) 5. BD ( 1) C 2 - H 5 1.98385 -0.69146 135(v) 6. BD ( 1) C 2 - H 6 1.98385 -0.69146 139(v) 7. BD ( 1) C 2 - H 7 1.98385 -0.69146 127(v) 8. BD ( 1) C 2 - P 17 1.98031 -0.78615 127(g),135(g),139(g),125(v) 134(v),138(v) 9. BD ( 1) C 3 - H 11 1.98385 -0.69146 127(v) 10. BD ( 1) C 3 - H 12 1.98385 -0.69146 139(v) 11. BD ( 1) C 3 - H 13 1.98385 -0.69146 131(v) 12. BD ( 1) C 3 - P 17 1.98031 -0.78615 127(g),131(g),139(g),124(v) 128(v),136(v) 13. BD ( 1) C 4 - H 8 1.98385 -0.69146 135(v) 14. BD ( 1) C 4 - H 9 1.98385 -0.69146 127(v) 15. BD ( 1) C 4 - H 10 1.98385 -0.69146 131(v) 16. BD ( 1) C 4 - P 17 1.98031 -0.78615 127(g),131(g),135(g),126(v) 129(v),133(v) 17. CR ( 1) C 1 1.99942 -10.25527 102(v),106(v),110(v) 18. CR ( 1) C 2 1.99942 -10.25527 66(v),70(v),74(v) 19. CR ( 1) C 3 1.99942 -10.25527 90(v),94(v),98(v) 20. CR ( 1) C 4 1.99942 -10.25527 78(v),82(v),86(v) 21. CR ( 1) P 17 2.00000 -76.49162 22. CR ( 2) P 17 1.99865 -7.46622 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96016 24. CR ( 4) P 17 1.99983 -4.96016 25. CR ( 5) P 17 1.99983 -4.96016 26. RY*( 1) C 1 0.00114 0.96570 27. RY*( 2) C 1 0.00094 0.65366 28. RY*( 3) C 1 0.00094 0.65366 29. RY*( 4) C 1 0.00016 0.83833 30. RY*( 5) C 1 0.00001 4.05538 31. RY*( 6) C 1 0.00001 2.03303 32. RY*( 7) C 1 0.00001 2.04851 33. RY*( 8) C 1 0.00001 2.05969 34. RY*( 9) C 1 0.00001 1.74779 35. RY*( 10) C 1 0.00001 1.74775 36. RY*( 1) C 2 0.00114 0.96570 37. RY*( 2) C 2 0.00094 0.65366 38. RY*( 3) C 2 0.00094 0.65366 39. RY*( 4) C 2 0.00016 0.83833 40. RY*( 5) C 2 0.00001 4.05538 41. RY*( 6) C 2 0.00001 2.03303 42. RY*( 7) C 2 0.00001 2.04851 43. RY*( 8) C 2 0.00001 2.05969 44. RY*( 9) C 2 0.00001 1.74779 45. RY*( 10) C 2 0.00001 1.74775 46. RY*( 1) C 3 0.00114 0.96570 47. RY*( 2) C 3 0.00094 0.65366 48. RY*( 3) C 3 0.00094 0.65366 49. RY*( 4) C 3 0.00016 0.83833 50. RY*( 5) C 3 0.00001 4.05538 51. RY*( 6) C 3 0.00001 2.03303 52. RY*( 7) C 3 0.00001 2.04851 53. RY*( 8) C 3 0.00001 2.05969 54. RY*( 9) C 3 0.00001 1.74779 55. RY*( 10) C 3 0.00001 1.74775 56. RY*( 1) C 4 0.00114 0.96570 57. RY*( 2) C 4 0.00094 0.65366 58. RY*( 3) C 4 0.00094 0.65366 59. RY*( 4) C 4 0.00016 0.83833 60. RY*( 5) C 4 0.00001 4.05538 61. RY*( 6) C 4 0.00001 2.03303 62. RY*( 7) C 4 0.00001 2.04851 63. RY*( 8) C 4 0.00001 2.05969 64. RY*( 9) C 4 0.00001 1.74779 65. RY*( 10) C 4 0.00001 1.74775 66. RY*( 1) H 5 0.00059 0.56849 67. RY*( 2) H 5 0.00007 2.06283 68. RY*( 3) H 5 0.00005 2.14038 69. RY*( 4) H 5 0.00000 2.81562 70. RY*( 1) H 6 0.00059 0.56849 71. RY*( 2) H 6 0.00007 2.06283 72. RY*( 3) H 6 0.00005 2.14038 73. RY*( 4) H 6 0.00000 2.81562 74. RY*( 1) H 7 0.00059 0.56849 75. RY*( 2) H 7 0.00007 2.06283 76. RY*( 3) H 7 0.00005 2.14038 77. RY*( 4) H 7 0.00000 2.81562 78. RY*( 1) H 8 0.00059 0.56849 79. RY*( 2) H 8 0.00007 2.06283 80. RY*( 3) H 8 0.00005 2.14038 81. RY*( 4) H 8 0.00000 2.81562 82. RY*( 1) H 9 0.00059 0.56849 83. RY*( 2) H 9 0.00007 2.06283 84. RY*( 3) H 9 0.00005 2.14038 85. RY*( 4) H 9 0.00000 2.81562 86. RY*( 1) H 10 0.00059 0.56849 87. RY*( 2) H 10 0.00007 2.06283 88. RY*( 3) H 10 0.00005 2.14038 89. RY*( 4) H 10 0.00000 2.81562 90. RY*( 1) H 11 0.00059 0.56849 91. RY*( 2) H 11 0.00007 2.06283 92. RY*( 3) H 11 0.00005 2.14038 93. RY*( 4) H 11 0.00000 2.81562 94. RY*( 1) H 12 0.00059 0.56849 95. RY*( 2) H 12 0.00007 2.06283 96. RY*( 3) H 12 0.00005 2.14038 97. RY*( 4) H 12 0.00000 2.81562 98. RY*( 1) H 13 0.00059 0.56849 99. RY*( 2) H 13 0.00007 2.06283 100. RY*( 3) H 13 0.00005 2.14038 101. RY*( 4) H 13 0.00000 2.81562 102. RY*( 1) H 14 0.00059 0.56849 103. RY*( 2) H 14 0.00007 2.06283 104. RY*( 3) H 14 0.00005 2.14038 105. RY*( 4) H 14 0.00000 2.81562 106. RY*( 1) H 15 0.00059 0.56849 107. RY*( 2) H 15 0.00007 2.06283 108. RY*( 3) H 15 0.00005 2.14038 109. RY*( 4) H 15 0.00000 2.81562 110. RY*( 1) H 16 0.00059 0.56849 111. RY*( 2) H 16 0.00007 2.06283 112. RY*( 3) H 16 0.00005 2.14038 113. RY*( 4) H 16 0.00000 2.81562 114. RY*( 1) P 17 0.00546 0.85502 115. RY*( 2) P 17 0.00546 0.85502 116. RY*( 3) P 17 0.00546 0.85502 117. RY*( 4) P 17 0.00449 0.65133 118. RY*( 5) P 17 0.00449 0.65133 119. RY*( 6) P 17 0.00204 0.50079 120. RY*( 7) P 17 0.00048 0.22986 121. RY*( 8) P 17 0.00048 0.22986 122. RY*( 9) P 17 0.00048 0.22986 123. RY*( 10) P 17 0.00000 3.25268 124. BD*( 1) C 1 - H 14 0.00439 0.27758 125. BD*( 1) C 1 - H 15 0.00439 0.27758 126. BD*( 1) C 1 - H 16 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03225 128. BD*( 1) C 2 - H 5 0.00439 0.27758 129. BD*( 1) C 2 - H 6 0.00439 0.27758 130. BD*( 1) C 2 - H 7 0.00439 0.27758 131. BD*( 1) C 2 - P 17 0.04344 0.03225 132. BD*( 1) C 3 - H 11 0.00439 0.27758 133. BD*( 1) C 3 - H 12 0.00439 0.27758 134. BD*( 1) C 3 - H 13 0.00439 0.27758 135. BD*( 1) C 3 - P 17 0.04344 0.03225 136. BD*( 1) C 4 - H 8 0.00439 0.27758 137. BD*( 1) C 4 - H 9 0.00439 0.27758 138. BD*( 1) C 4 - H 10 0.00439 0.27758 139. BD*( 1) C 4 - P 17 0.04344 0.03225 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-6-1-1\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\20-Oct -2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\PMe4 En ergy\\1,1\C,0,-1.04870308,-1.04870308,1.04870308\C,0,1.04870308,1.0487 0308,1.04870308\C,0,1.04870308,-1.04870308,-1.04870308\C,0,-1.04870308 ,1.04870308,-1.04870308\H,0,0.42465503,1.68349013,1.68349013\H,0,1.683 49013,0.42465503,1.68349013\H,0,1.68349013,1.68349013,0.42465503\H,0,- 1.68349013,1.68349013,-0.42465503\H,0,-0.42465503,1.68349013,-1.683490 13\H,0,-1.68349013,0.42465503,-1.68349013\H,0,1.68349013,-0.42465503,- 1.68349013\H,0,1.68349013,-1.68349013,-0.42465503\H,0,0.42465503,-1.68 349013,-1.68349013\H,0,-1.68349013,-0.42465503,1.68349013\H,0,-1.68349 013,-1.68349013,0.42465503\H,0,-0.42465503,-1.68349013,1.68349013\P,0, 0.,0.,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-500.827172\RMSD=7.75 3e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(P1),4C3(C1 ),6SGD(H2)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 12:56:15 2014.