Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3512. 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: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\P(CH3)4+\DW_PCH34_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultraf ine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------- PCH34+ MO --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.11354 -3.36797 0.00002 H -0.24685 -3.89052 -0.8901 H 1.20679 -3.37673 -0.00001 H -0.2468 -3.89049 0.89017 C 0.11353 -0.79967 -1.48275 H -0.24832 0.23196 -1.49103 H 1.20676 -0.79373 -1.48945 H -0.24541 -1.31022 -2.38039 C -2.30772 -1.65573 -0.00002 H -2.68036 -2.16981 0.88998 H -2.68016 -0.62785 0.00021 H -2.68035 -2.16939 -0.89027 C 0.11349 -0.79966 1.48275 H -0.24682 0.23251 1.49008 H -0.24699 -1.30911 2.38039 H 1.20673 -0.79534 1.49041 P -0.49171 -1.65582 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113542 -3.367966 0.000016 2 1 0 -0.246853 -3.890518 -0.890099 3 1 0 1.206786 -3.376734 -0.000013 4 1 0 -0.246803 -3.890489 0.890168 5 6 0 0.113528 -0.799670 -1.482748 6 1 0 -0.248318 0.231956 -1.491027 7 1 0 1.206762 -0.793730 -1.489448 8 1 0 -0.245409 -1.310215 -2.380389 9 6 0 -2.307717 -1.655726 -0.000020 10 1 0 -2.680364 -2.169805 0.889984 11 1 0 -2.680163 -0.627845 0.000213 12 1 0 -2.680352 -2.169393 -0.890268 13 6 0 0.113495 -0.799655 1.482752 14 1 0 -0.246818 0.232515 1.490079 15 1 0 -0.246994 -1.309109 2.380392 16 1 0 1.206731 -0.795344 1.490407 17 15 0 -0.491710 -1.655818 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093274 0.000000 3 H 1.093279 1.780251 0.000000 4 H 1.093275 1.780266 1.780249 0.000000 5 C 2.965592 3.167720 3.167803 3.913276 0.000000 6 H 3.913259 4.166043 4.166905 4.760740 1.093276 7 H 3.168647 3.473084 2.981665 4.167174 1.093272 8 H 3.166940 2.979754 3.470672 4.165856 1.093275 9 C 2.965513 3.167602 3.913260 3.167644 2.965424 10 H 3.167578 3.471531 4.166379 2.980432 3.913178 11 H 3.913189 4.166376 4.760752 4.166306 3.167554 12 H 3.167811 2.980636 4.166541 3.471928 3.167481 13 C 2.965591 3.913273 3.167840 3.167684 2.965500 14 H 3.913261 4.760740 4.166535 4.166420 3.167484 15 H 3.167818 4.166507 3.472013 2.980653 3.913228 16 H 3.167762 4.166511 2.980759 3.471739 3.167769 17 P 1.815980 2.417874 2.417942 2.417878 1.815996 6 7 8 9 10 6 H 0.000000 7 H 1.780251 0.000000 8 H 1.780243 1.780263 0.000000 9 C 3.166634 3.913183 3.168382 0.000000 10 H 4.165636 4.760781 4.166922 1.093275 0.000000 11 H 2.979416 4.165908 3.472883 1.093277 1.780262 12 H 3.470184 4.166668 2.981207 1.093276 1.780252 13 C 3.168358 3.166898 3.913226 2.965424 3.167702 14 H 2.981107 3.470397 4.166599 3.167516 3.471801 15 H 4.166865 4.165895 4.760781 3.167504 2.980504 16 H 3.472962 2.979855 4.166157 3.913180 4.166433 17 P 2.417869 2.417945 2.417924 1.816007 2.417946 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 C 3.167327 3.913181 0.000000 14 H 2.980116 4.166210 1.093277 0.000000 15 H 3.471265 4.166358 1.093276 1.780241 0.000000 16 H 4.166134 4.760781 1.093271 1.780252 1.780264 17 P 2.417861 2.417951 1.815996 2.417873 2.417925 16 17 16 H 0.000000 17 P 2.417939 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3104615 3.3103266 3.3102122 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7260492119 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.827011462 A.U. after 11 cycles NFock= 11 Conv=0.64D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34279 -10.37609 -10.37609 -10.37609 -10.37608 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99288 Alpha occ. eigenvalues -- -0.89091 -0.89091 -0.89090 -0.73299 -0.63382 Alpha occ. eigenvalues -- -0.63382 -0.63381 -0.60231 -0.60231 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53932 -0.53931 -0.53930 Alpha virt. eigenvalues -- -0.10997 -0.10996 -0.10995 -0.10157 -0.05072 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03828 -0.03827 -0.03826 Alpha virt. eigenvalues -- 0.00641 0.00641 0.00641 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19727 0.19727 0.19728 0.24765 Alpha virt. eigenvalues -- 0.24765 0.29674 0.43577 0.43579 0.43580 Alpha virt. eigenvalues -- 0.46732 0.46733 0.46733 0.47411 0.56959 Alpha virt. eigenvalues -- 0.56959 0.57698 0.57701 0.57704 0.68545 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69733 0.69733 0.69733 Alpha virt. eigenvalues -- 0.71103 0.71640 0.71641 0.71642 0.74116 Alpha virt. eigenvalues -- 0.74116 0.81630 0.81631 0.81632 1.09579 Alpha virt. eigenvalues -- 1.09584 1.09587 1.22826 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23830 1.30737 1.30737 1.50587 1.50593 Alpha virt. eigenvalues -- 1.50601 1.75139 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87435 1.87435 1.88003 1.88004 Alpha virt. eigenvalues -- 1.88004 1.93271 1.93272 1.93272 1.96567 Alpha virt. eigenvalues -- 1.96568 1.96568 2.14687 2.14688 2.14690 Alpha virt. eigenvalues -- 2.19129 2.19130 2.19131 2.19428 2.19428 Alpha virt. eigenvalues -- 2.41964 2.47505 2.47506 2.47506 2.61140 Alpha virt. eigenvalues -- 2.61140 2.65370 2.65370 2.65372 2.67395 Alpha virt. eigenvalues -- 2.67395 2.67397 2.95841 3.00664 3.00665 Alpha virt. eigenvalues -- 3.00665 3.22461 3.22461 3.22461 3.24341 Alpha virt. eigenvalues -- 3.24341 3.25155 3.25155 3.25155 3.34983 Alpha virt. eigenvalues -- 4.26254 4.27354 4.27355 4.27355 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34279 -10.37609 -10.37609 -10.37609 -10.37608 1 1 C 1S 0.00000 0.95040 0.00036 -0.16715 0.23391 2 2S 0.00007 0.04800 0.00002 -0.00853 0.01204 3 2PX -0.00003 -0.00013 0.00000 0.00007 -0.00001 4 2PY 0.00008 0.00039 0.00000 -0.00004 0.00007 5 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 6 3S 0.00069 -0.01531 -0.00001 0.00328 -0.00535 7 3PX 0.00002 0.00049 0.00000 -0.00045 0.00055 8 3PY -0.00007 -0.00145 0.00000 0.00071 -0.00177 9 3PZ 0.00000 0.00000 0.00021 0.00000 0.00000 10 4XX 0.00000 -0.00856 0.00000 0.00147 -0.00210 11 4YY -0.00016 -0.00882 0.00000 0.00161 -0.00225 12 4ZZ 0.00002 -0.00852 0.00000 0.00149 -0.00206 13 4XY 0.00007 0.00012 0.00000 0.00000 0.00009 14 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 16 2 H 1S -0.00007 -0.00011 -0.00003 0.00001 0.00004 17 2S -0.00033 0.00188 0.00053 -0.00043 -0.00014 18 3PX 0.00000 -0.00009 0.00000 0.00005 -0.00001 19 3PY -0.00003 -0.00006 0.00007 -0.00001 -0.00005 20 3PZ -0.00002 -0.00019 0.00001 0.00002 -0.00007 21 3 H 1S -0.00007 -0.00011 0.00000 -0.00003 0.00002 22 2S -0.00033 0.00196 0.00000 0.00043 0.00018 23 3PX 0.00003 0.00021 0.00000 -0.00009 0.00006 24 3PY -0.00002 0.00005 0.00000 0.00006 0.00002 25 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 26 4 H 1S -0.00007 -0.00011 0.00003 0.00001 0.00004 27 2S -0.00033 0.00188 -0.00053 -0.00044 -0.00014 28 3PX 0.00000 -0.00009 0.00000 0.00005 -0.00001 29 3PY -0.00003 -0.00006 -0.00007 -0.00001 -0.00005 30 3PZ 0.00002 0.00019 0.00001 -0.00002 0.00007 31 5 C 1S 0.00000 -0.19161 -0.70154 -0.55888 0.38038 32 2S 0.00007 -0.00960 -0.03538 -0.02828 0.01943 33 2PX -0.00003 0.00001 0.00009 0.00011 -0.00003 34 2PY -0.00004 0.00008 0.00013 0.00012 -0.00007 35 2PZ 0.00007 -0.00006 -0.00027 -0.00017 0.00011 36 3S 0.00069 0.00255 0.01097 0.00941 -0.00765 37 3PX 0.00002 0.00014 -0.00022 -0.00058 0.00060 38 3PY 0.00003 -0.00007 -0.00031 -0.00063 0.00099 39 3PZ -0.00006 -0.00022 0.00074 0.00097 -0.00167 40 4XX 0.00000 0.00174 0.00633 0.00501 -0.00342 41 4YY -0.00002 0.00170 0.00636 0.00505 -0.00343 42 4ZZ -0.00011 0.00177 0.00642 0.00518 -0.00355 43 4XY -0.00004 0.00000 0.00005 0.00002 -0.00005 44 4XZ 0.00006 -0.00003 -0.00007 -0.00005 0.00010 45 4YZ 0.00009 0.00002 -0.00011 -0.00011 0.00011 46 6 H 1S -0.00007 0.00001 0.00010 0.00006 0.00002 47 2S -0.00033 0.00000 -0.00169 -0.00108 0.00010 48 3PX 0.00000 0.00001 0.00006 0.00008 -0.00003 49 3PY 0.00004 -0.00008 -0.00012 -0.00010 0.00012 50 3PZ -0.00001 0.00004 -0.00006 -0.00001 -0.00001 51 7 H 1S -0.00007 0.00005 0.00010 0.00003 0.00000 52 2S -0.00033 -0.00080 -0.00169 -0.00052 0.00053 53 3PX 0.00003 -0.00001 -0.00014 -0.00017 0.00009 54 3PY 0.00001 0.00004 0.00001 0.00000 -0.00002 55 3PZ -0.00001 -0.00002 -0.00006 0.00003 0.00002 56 8 H 1S -0.00007 0.00006 0.00008 0.00007 0.00001 57 2S -0.00033 -0.00087 -0.00116 -0.00138 0.00021 58 3PX 0.00000 0.00000 0.00006 0.00008 -0.00003 59 3PY 0.00000 0.00005 0.00008 0.00008 -0.00006 60 3PZ -0.00004 -0.00002 0.00015 0.00004 -0.00010 61 9 C 1S 0.00000 -0.09543 -0.00042 0.57855 0.80130 62 2S 0.00007 -0.00475 -0.00002 0.02908 0.04066 63 2PX 0.00009 -0.00005 0.00000 0.00027 0.00032 64 2PY 0.00000 0.00005 0.00000 0.00002 -0.00001 65 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 66 3S 0.00069 0.00105 0.00001 -0.00838 -0.01423 67 3PX -0.00007 -0.00030 0.00000 -0.00006 -0.00252 68 3PY 0.00000 -0.00019 0.00000 -0.00007 0.00002 69 3PZ 0.00000 0.00000 0.00021 0.00000 0.00000 70 4XX -0.00018 0.00086 0.00000 -0.00533 -0.00755 71 4YY 0.00002 0.00087 0.00000 -0.00521 -0.00716 72 4ZZ 0.00002 0.00087 0.00000 -0.00521 -0.00716 73 4XY 0.00000 0.00005 0.00000 0.00002 -0.00001 74 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00007 0.00004 0.00003 -0.00010 -0.00005 77 2S -0.00033 -0.00064 -0.00053 0.00136 0.00122 78 3PX -0.00003 -0.00004 -0.00007 -0.00001 -0.00004 79 3PY -0.00001 0.00003 -0.00003 -0.00005 -0.00010 80 3PZ 0.00002 0.00001 0.00001 0.00011 0.00017 81 11 H 1S -0.00007 0.00000 0.00000 -0.00011 -0.00004 82 2S -0.00033 0.00023 0.00000 0.00166 0.00111 83 3PX -0.00003 0.00007 0.00000 0.00002 -0.00005 84 3PY 0.00003 -0.00004 0.00000 0.00011 0.00020 85 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 86 12 H 1S -0.00007 0.00004 -0.00003 -0.00010 -0.00005 87 2S -0.00033 -0.00064 0.00053 0.00136 0.00122 88 3PX -0.00003 -0.00004 0.00007 -0.00001 -0.00004 89 3PY -0.00001 0.00003 0.00003 -0.00005 -0.00010 90 3PZ -0.00002 -0.00001 0.00001 -0.00011 -0.00017 91 13 C 1S 0.00000 -0.19184 0.70265 -0.55757 0.38015 92 2S 0.00007 -0.00961 0.03544 -0.02822 0.01942 93 2PX -0.00003 0.00001 -0.00009 0.00011 -0.00003 94 2PY -0.00004 0.00008 -0.00013 0.00012 -0.00007 95 2PZ -0.00007 0.00006 -0.00027 0.00017 -0.00011 96 3S 0.00069 0.00256 -0.01099 0.00939 -0.00764 97 3PX 0.00002 0.00014 0.00022 -0.00058 0.00060 98 3PY 0.00003 -0.00007 0.00031 -0.00062 0.00099 99 3PZ 0.00006 0.00022 0.00074 -0.00097 0.00167 100 4XX 0.00000 0.00175 -0.00634 0.00499 -0.00342 101 4YY -0.00002 0.00170 -0.00637 0.00504 -0.00343 102 4ZZ -0.00011 0.00177 -0.00643 0.00517 -0.00355 103 4XY -0.00004 0.00000 -0.00005 0.00002 -0.00005 104 4XZ -0.00006 0.00003 -0.00007 0.00005 -0.00010 105 4YZ -0.00009 -0.00002 -0.00011 0.00011 -0.00011 106 14 H 1S -0.00007 0.00001 -0.00010 0.00006 0.00002 107 2S -0.00033 0.00000 0.00169 -0.00108 0.00010 108 3PX 0.00000 0.00001 -0.00006 0.00008 -0.00003 109 3PY 0.00004 -0.00008 0.00012 -0.00010 0.00012 110 3PZ 0.00001 -0.00004 -0.00006 0.00001 0.00001 111 15 H 1S -0.00007 0.00006 -0.00008 0.00007 0.00001 112 2S -0.00033 -0.00087 0.00116 -0.00138 0.00021 113 3PX 0.00000 0.00000 -0.00006 0.00008 -0.00003 114 3PY 0.00000 0.00005 -0.00008 0.00008 -0.00006 115 3PZ 0.00004 0.00002 0.00015 -0.00004 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0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00001 0.00003 127 3PX -0.00036 -0.00446 0.00002 0.00002 0.00006 128 3PY -0.00023 -0.00149 0.00000 0.00000 0.00003 129 3PZ -0.00070 -0.00446 0.00001 0.00003 0.00005 130 4S -0.00215 -0.00431 -0.00005 0.00001 0.00003 131 4PX 0.00421 0.00608 0.00002 0.00002 0.00007 132 4PY -0.00105 -0.00168 -0.00002 0.00001 0.00002 133 4PZ -0.00314 -0.00504 -0.00006 0.00002 0.00001 134 5XX 0.00013 0.00155 0.00000 0.00000 0.00000 135 5YY -0.00001 -0.00032 0.00000 0.00000 0.00000 136 5ZZ -0.00006 -0.00086 0.00000 0.00000 0.00000 137 5XY 0.00004 0.00010 0.00000 0.00000 0.00000 138 5XZ 0.00012 0.00030 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00016 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28868 123 2PX 0.00000 0.00000 2.04481 124 2PY 0.00000 0.00000 0.00000 2.04481 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04481 126 3S -0.00004 -0.07691 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 130 4S 0.00143 -0.03920 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00410 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 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 126 127 128 129 130 126 3S 0.91166 127 3PX 0.00000 0.51061 128 3PY 0.00000 0.00000 0.51061 129 3PZ 0.00000 0.00000 0.00000 0.51061 130 4S 0.19949 0.00000 0.00000 0.00000 0.08831 131 4PX 0.00000 0.05781 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05781 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05782 0.00000 134 5XX -0.00855 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00855 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00855 0.00000 0.00000 0.00000 -0.00120 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 131 132 133 134 135 131 4PX 0.04361 132 4PY 0.00000 0.04363 133 4PZ 0.00000 0.00000 0.04362 134 5XX 0.00000 0.00000 0.00000 0.01663 135 5YY 0.00000 0.00000 0.00000 -0.00229 0.01407 136 5ZZ 0.00000 0.00000 0.00000 -0.00229 -0.00143 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 0.01407 137 5XY 0.00000 0.00883 138 5XZ 0.00000 0.00000 0.00883 139 5YZ 0.00000 0.00000 0.00000 0.01225 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68070 3 2PX 0.72948 4 2PY 0.66701 5 2PZ 0.73839 6 3S 0.69073 7 3PX 0.36193 8 3PY 0.29003 9 3PZ 0.37218 10 4XX -0.00722 11 4YY -0.00621 12 4ZZ -0.00842 13 4XY 0.00251 14 4XZ 0.00339 15 4YZ 0.00448 16 2 H 1S 0.51538 17 2S 0.27857 18 3PX 0.00282 19 3PY 0.00411 20 3PZ 0.00590 21 3 H 1S 0.51537 22 2S 0.27857 23 3PX 0.00799 24 3PY 0.00260 25 3PZ 0.00224 26 4 H 1S 0.51538 27 2S 0.27857 28 3PX 0.00282 29 3PY 0.00411 30 3PZ 0.00590 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.72948 34 2PY 0.72054 35 2PZ 0.68486 36 3S 0.69073 37 3PX 0.36193 38 3PY 0.35165 39 3PZ 0.31058 40 4XX -0.00722 41 4YY -0.00813 42 4ZZ -0.00702 43 4XY 0.00318 44 4XZ 0.00272 45 4YZ 0.00499 46 6 H 1S 0.51538 47 2S 0.27858 48 3PX 0.00283 49 3PY 0.00749 50 3PZ 0.00251 51 7 H 1S 0.51538 52 2S 0.27857 53 3PX 0.00799 54 3PY 0.00233 55 3PZ 0.00251 56 8 H 1S 0.51538 57 2S 0.27858 58 3PX 0.00282 59 3PY 0.00341 60 3PZ 0.00660 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.65810 64 2PY 0.73838 65 2PZ 0.73839 66 3S 0.69074 67 3PX 0.27977 68 3PY 0.37218 69 3PZ 0.37221 70 4XX -0.00468 71 4YY -0.00842 72 4ZZ -0.00842 73 4XY 0.00217 74 4XZ 0.00217 75 4YZ 0.00570 76 10 H 1S 0.51538 77 2S 0.27858 78 3PX 0.00347 79 3PY 0.00346 80 3PZ 0.00590 81 11 H 1S 0.51538 82 2S 0.27858 83 3PX 0.00347 84 3PY 0.00712 85 3PZ 0.00224 86 12 H 1S 0.51538 87 2S 0.27858 88 3PX 0.00347 89 3PY 0.00346 90 3PZ 0.00590 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72948 94 2PY 0.72054 95 2PZ 0.68486 96 3S 0.69073 97 3PX 0.36193 98 3PY 0.35165 99 3PZ 0.31058 100 4XX -0.00722 101 4YY -0.00812 102 4ZZ -0.00702 103 4XY 0.00317 104 4XZ 0.00273 105 4YZ 0.00498 106 14 H 1S 0.51538 107 2S 0.27858 108 3PX 0.00282 109 3PY 0.00750 110 3PZ 0.00251 111 15 H 1S 0.51538 112 2S 0.27858 113 3PX 0.00282 114 3PY 0.00340 115 3PZ 0.00660 116 16 H 1S 0.51538 117 2S 0.27858 118 3PX 0.00799 119 3PY 0.00233 120 3PZ 0.00251 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21055 127 3PX 0.79632 128 3PY 0.79633 129 3PZ 0.79633 130 4S 0.14920 131 4PX 0.13207 132 4PY 0.13208 133 4PZ 0.13208 134 5XX 0.02480 135 5YY 0.01877 136 5ZZ 0.01877 137 5XY 0.03355 138 5XZ 0.03355 139 5YZ 0.04563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135731 0.377517 0.377520 0.377518 -0.032305 0.001671 2 H 0.377517 0.484037 -0.016351 -0.016349 -0.001801 0.000006 3 H 0.377520 -0.016351 0.484035 -0.016351 -0.001797 0.000006 4 H 0.377518 -0.016349 -0.016351 0.484036 0.001671 -0.000029 5 C -0.032305 -0.001801 -0.001797 0.001671 5.135741 0.377515 6 H 0.001671 0.000006 0.000006 -0.000029 0.377515 0.484046 7 H -0.001793 -0.000137 0.000784 0.000006 0.377522 -0.016351 8 H -0.001804 0.000787 -0.000138 0.000006 0.377519 -0.016352 9 C -0.032310 -0.001799 0.001671 -0.001800 -0.032314 -0.001805 10 H -0.001799 -0.000138 0.000006 0.000786 0.001671 0.000006 11 H 0.001671 0.000006 -0.000029 0.000006 -0.001801 0.000788 12 H -0.001798 0.000786 0.000006 -0.000137 -0.001798 -0.000138 13 C -0.032305 0.001671 -0.001798 -0.001799 -0.032309 -0.001795 14 H 0.001671 -0.000029 0.000006 0.000006 -0.001799 0.000784 15 H -0.001799 0.000006 -0.000137 0.000785 0.001671 0.000006 16 H -0.001798 0.000006 0.000786 -0.000138 -0.001799 -0.000137 17 P 0.345367 -0.021438 -0.021443 -0.021439 0.345370 -0.021437 7 8 9 10 11 12 1 C -0.001793 -0.001804 -0.032310 -0.001799 0.001671 -0.001798 2 H -0.000137 0.000787 -0.001799 -0.000138 0.000006 0.000786 3 H 0.000784 -0.000138 0.001671 0.000006 -0.000029 0.000006 4 H 0.000006 0.000006 -0.001800 0.000786 0.000006 -0.000137 5 C 0.377522 0.377519 -0.032314 0.001671 -0.001801 -0.001798 6 H -0.016351 -0.016352 -0.001805 0.000006 0.000788 -0.000138 7 H 0.484037 -0.016349 0.001671 -0.000029 0.000006 0.000006 8 H -0.016349 0.484038 -0.001794 0.000006 -0.000137 0.000784 9 C 0.001671 -0.001794 5.135749 0.377519 0.377515 0.377520 10 H -0.000029 0.000006 0.377519 0.484041 -0.016350 -0.016350 11 H 0.000006 -0.000137 0.377515 -0.016350 0.484050 -0.016350 12 H 0.000006 0.000784 0.377520 -0.016350 -0.016350 0.484040 13 C -0.001803 0.001671 -0.032314 -0.001799 -0.001801 0.001671 14 H -0.000138 0.000006 -0.001800 -0.000137 0.000786 0.000006 15 H 0.000006 -0.000029 -0.001799 0.000786 -0.000138 0.000006 16 H 0.000788 0.000006 0.001671 0.000006 0.000006 -0.000029 17 P -0.021444 -0.021440 0.345375 -0.021442 -0.021439 -0.021443 13 14 15 16 17 1 C -0.032305 0.001671 -0.001799 -0.001798 0.345367 2 H 0.001671 -0.000029 0.000006 0.000006 -0.021438 3 H -0.001798 0.000006 -0.000137 0.000786 -0.021443 4 H -0.001799 0.000006 0.000785 -0.000138 -0.021439 5 C -0.032309 -0.001799 0.001671 -0.001799 0.345370 6 H -0.001795 0.000784 0.000006 -0.000137 -0.021437 7 H -0.001803 -0.000138 0.000006 0.000788 -0.021444 8 H 0.001671 0.000006 -0.000029 0.000006 -0.021440 9 C -0.032314 -0.001800 -0.001799 0.001671 0.345375 10 H -0.001799 -0.000137 0.000786 0.000006 -0.021442 11 H -0.001801 0.000786 -0.000138 0.000006 -0.021439 12 H 0.001671 0.000006 0.000006 -0.000029 -0.021443 13 C 5.135741 0.377516 0.377519 0.377521 0.345371 14 H 0.377516 0.484046 -0.016352 -0.016351 -0.021438 15 H 0.377519 -0.016352 0.484038 -0.016349 -0.021440 16 H 0.377521 -0.016351 -0.016349 0.484037 -0.021443 17 P 0.345371 -0.021438 -0.021440 -0.021443 13.150605 Mulliken charges: 1 1 C -0.510956 2 H 0.193221 3 H 0.193226 4 H 0.193223 5 C -0.510959 6 H 0.193217 7 H 0.193220 8 H 0.193220 9 C -0.510957 10 H 0.193217 11 H 0.193212 12 H 0.193219 13 C -0.510959 14 H 0.193219 15 H 0.193220 16 H 0.193218 17 P 0.725199 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068714 5 C 0.068698 9 C 0.068690 13 C 0.068699 17 P 0.725199 Electronic spatial extent (au): = 1135.6051 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3619 Y= -7.9531 Z= 0.0000 Tot= 8.2964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1052 YY= -18.0967 ZZ= -31.2659 XY= 3.9106 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6159 YY= 8.3926 ZZ= -4.7767 XY= 3.9106 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.2761 YYY= 131.8820 ZZZ= -0.0005 XYY= 10.0417 XXY= 49.8500 XXZ= 0.0019 XZZ= 16.5178 YZZ= 53.3827 YYZ= -0.0014 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.6083 YYYY= -702.4577 ZZZZ= -234.9546 XXXY= -71.6473 XXXZ= 0.0022 YYYX= -76.1027 YYYZ= 0.0052 ZZZX= -0.0059 ZZZY= 0.0060 XXYY= -173.4803 XXZZ= -90.9450 YYZZ= -169.3780 XXYZ= -0.0072 YYXZ= -0.0003 ZZXY= -22.5723 N-N= 2.627260492119D+02 E-N=-1.693670578848D+03 KE= 4.978566929802D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342787 106.043701 2 O -10.376091 15.881676 3 O -10.376088 15.881631 4 O -10.376086 15.881733 5 O -10.376082 15.882290 6 O -6.808229 15.682424 7 O -4.969770 14.704839 8 O -4.969770 14.704838 9 O -4.969770 14.704835 10 O -0.992880 1.499626 11 O -0.890912 1.374316 12 O -0.890905 1.374318 13 O -0.890899 1.374319 14 O -0.732987 1.627539 15 O -0.633822 1.029817 16 O -0.633818 1.029818 17 O -0.633815 1.029820 18 O -0.602309 0.965649 19 O -0.602308 0.965648 20 O -0.578781 1.048198 21 O -0.578779 1.048199 22 O -0.578778 1.048202 23 O -0.539316 1.381626 24 O -0.539311 1.381637 25 O -0.539304 1.381648 26 V -0.109971 1.503898 27 V -0.109960 1.503858 28 V -0.109946 1.503810 29 V -0.101567 0.892770 30 V -0.050720 2.727039 31 V -0.041298 0.829449 32 V -0.041297 0.829450 33 V -0.038277 0.862985 34 V -0.038269 0.862945 35 V -0.038264 0.862917 36 V 0.006405 1.143770 37 V 0.006406 1.143800 38 V 0.006406 1.143831 39 V 0.025576 1.012257 40 V 0.025579 1.012262 41 V 0.025584 1.012269 42 V 0.197267 1.951809 43 V 0.197270 1.951789 44 V 0.197278 1.951740 45 V 0.247647 1.735069 46 V 0.247647 1.735072 47 V 0.296742 1.650510 48 V 0.435772 1.925116 49 V 0.435785 1.925140 50 V 0.435804 1.925166 51 V 0.467324 1.878632 52 V 0.467330 1.878583 53 V 0.467331 1.878609 54 V 0.474106 1.859882 55 V 0.569590 1.890774 56 V 0.569591 1.890781 57 V 0.576980 1.779656 58 V 0.577006 1.779663 59 V 0.577041 1.779669 60 V 0.685454 2.264811 61 V 0.685470 2.264908 62 V 0.685478 2.264976 63 V 0.697328 2.477452 64 V 0.697330 2.477412 65 V 0.697333 2.477392 66 V 0.711033 2.552180 67 V 0.716401 2.658313 68 V 0.716413 2.658226 69 V 0.716423 2.658162 70 V 0.741156 2.422421 71 V 0.741158 2.422426 72 V 0.816302 2.753553 73 V 0.816311 2.753534 74 V 0.816317 2.753522 75 V 1.095790 2.254843 76 V 1.095835 2.254907 77 V 1.095867 2.254957 78 V 1.228264 2.454653 79 V 1.228267 2.454653 80 V 1.228267 2.454649 81 V 1.238304 2.314548 82 V 1.307367 2.554254 83 V 1.307368 2.554254 84 V 1.505869 2.729550 85 V 1.505931 2.729621 86 V 1.506015 2.729717 87 V 1.751391 3.728452 88 V 1.852278 2.841564 89 V 1.852281 2.841567 90 V 1.852282 2.841564 91 V 1.853264 2.835616 92 V 1.874354 3.113402 93 V 1.874354 3.113402 94 V 1.880031 3.197042 95 V 1.880037 3.197051 96 V 1.880043 3.197062 97 V 1.932714 3.277262 98 V 1.932716 3.277255 99 V 1.932720 3.277256 100 V 1.965673 3.592464 101 V 1.965675 3.592476 102 V 1.965677 3.592466 103 V 2.146873 3.208743 104 V 2.146883 3.208751 105 V 2.146898 3.208765 106 V 2.191292 3.328228 107 V 2.191304 3.328262 108 V 2.191306 3.328275 109 V 2.194276 3.379591 110 V 2.194278 3.379595 111 V 2.419642 3.507305 112 V 2.475053 3.540475 113 V 2.475057 3.540471 114 V 2.475059 3.540479 115 V 2.611397 3.784047 116 V 2.611397 3.784048 117 V 2.653698 3.780637 118 V 2.653704 3.780642 119 V 2.653716 3.780655 120 V 2.673947 3.825536 121 V 2.673955 3.825542 122 V 2.673966 3.825551 123 V 2.958409 5.190676 124 V 3.006641 4.925910 125 V 3.006649 4.925913 126 V 3.006651 4.925906 127 V 3.224606 5.073384 128 V 3.224606 5.073389 129 V 3.224609 5.073392 130 V 3.243412 5.076287 131 V 3.243414 5.076296 132 V 3.251551 5.055346 133 V 3.251552 5.055352 134 V 3.251555 5.055356 135 V 3.349830 10.517635 136 V 4.262536 9.986639 137 V 4.273540 10.005438 138 V 4.273546 10.005452 139 V 4.273551 10.005460 Total kinetic energy from orbitals= 4.978566929802D+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: PCH34+ MO Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25521 2 C 1 S Val( 2S) 1.20593 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00835 4 C 1 S Ryd( 4S) 0.00001 4.10835 5 C 1 px Val( 2p) 1.30575 -0.30732 6 C 1 px Ryd( 3p) 0.00107 0.49889 7 C 1 py Val( 2p) 1.22298 -0.34152 8 C 1 py Ryd( 3p) 0.00245 0.46775 9 C 1 pz Val( 2p) 1.31755 -0.30244 10 C 1 pz Ryd( 3p) 0.00087 0.50334 11 C 1 dxy Ryd( 3d) 0.00046 1.85035 12 C 1 dxz Ryd( 3d) 0.00046 1.98525 13 C 1 dyz Ryd( 3d) 0.00033 2.10552 14 C 1 dx2y2 Ryd( 3d) 0.00091 2.14084 15 C 1 dz2 Ryd( 3d) 0.00085 2.14581 16 H 2 S Val( 1S) 0.70112 -0.07626 17 H 2 S Ryd( 2S) 0.00056 0.49633 18 H 2 px Ryd( 2p) 0.00008 2.21139 19 H 2 py Ryd( 2p) 0.00017 2.28235 20 H 2 pz Ryd( 2p) 0.00023 2.60223 21 H 3 S Val( 1S) 0.70111 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00034 2.83924 24 H 3 py Ryd( 2p) 0.00009 2.11629 25 H 3 pz Ryd( 2p) 0.00005 2.14043 26 H 4 S Val( 1S) 0.70112 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49632 28 H 4 px Ryd( 2p) 0.00008 2.21136 29 H 4 py Ryd( 2p) 0.00017 2.28234 30 H 4 pz Ryd( 2p) 0.00023 2.60227 31 C 5 S Cor( 1S) 1.99942 -10.25521 32 C 5 S Val( 2S) 1.20593 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00836 34 C 5 S Ryd( 4S) 0.00001 4.10834 35 C 5 px Val( 2p) 1.30574 -0.30731 36 C 5 px Ryd( 3p) 0.00107 0.49891 37 C 5 py Val( 2p) 1.29390 -0.31221 38 C 5 py Ryd( 3p) 0.00127 0.49443 39 C 5 pz Val( 2p) 1.24663 -0.33174 40 C 5 pz Ryd( 3p) 0.00205 0.47666 41 C 5 dxy Ryd( 3d) 0.00046 1.95227 42 C 5 dxz Ryd( 3d) 0.00046 1.88337 43 C 5 dyz Ryd( 3d) 0.00082 2.01417 44 C 5 dx2y2 Ryd( 3d) 0.00067 2.28722 45 C 5 dz2 Ryd( 3d) 0.00061 2.09075 46 H 6 S Val( 1S) 0.70112 -0.07626 47 H 6 S Ryd( 2S) 0.00056 0.49632 48 H 6 px Ryd( 2p) 0.00008 2.21200 49 H 6 py Ryd( 2p) 0.00032 2.76165 50 H 6 pz Ryd( 2p) 0.00008 2.12234 51 H 7 S Val( 1S) 0.70112 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49630 53 H 7 px Ryd( 2p) 0.00034 2.83926 54 H 7 py Ryd( 2p) 0.00006 2.13440 55 H 7 pz Ryd( 2p) 0.00008 2.12234 56 H 8 S Val( 1S) 0.70112 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49631 58 H 8 px Ryd( 2p) 0.00008 2.21078 59 H 8 py Ryd( 2p) 0.00011 2.28283 60 H 8 pz Ryd( 2p) 0.00029 2.60237 61 C 9 S Cor( 1S) 1.99942 -10.25520 62 C 9 S Val( 2S) 1.20594 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00837 64 C 9 S Ryd( 4S) 0.00001 4.10834 65 C 9 px Val( 2p) 1.21117 -0.34640 66 C 9 px Ryd( 3p) 0.00264 0.46332 67 C 9 py Val( 2p) 1.31754 -0.30243 68 C 9 py Ryd( 3p) 0.00087 0.50335 69 C 9 pz Val( 2p) 1.31755 -0.30243 70 C 9 pz Ryd( 3p) 0.00087 0.50335 71 C 9 dxy Ryd( 3d) 0.00013 1.91171 72 C 9 dxz Ryd( 3d) 0.00013 1.91183 73 C 9 dyz Ryd( 3d) 0.00066 2.17894 74 C 9 dx2y2 Ryd( 3d) 0.00123 2.07949 75 C 9 dz2 Ryd( 3d) 0.00085 2.14582 76 H 10 S Val( 1S) 0.70112 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49631 78 H 10 px Ryd( 2p) 0.00014 2.19939 79 H 10 py Ryd( 2p) 0.00011 2.29447 80 H 10 pz Ryd( 2p) 0.00023 2.60214 81 H 11 S Val( 1S) 0.70113 -0.07626 82 H 11 S Ryd( 2S) 0.00056 0.49633 83 H 11 px Ryd( 2p) 0.00014 2.19931 84 H 11 py Ryd( 2p) 0.00029 2.75625 85 H 11 pz Ryd( 2p) 0.00005 2.14043 86 H 12 S Val( 1S) 0.70112 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49630 88 H 12 px Ryd( 2p) 0.00014 2.19939 89 H 12 py Ryd( 2p) 0.00011 2.29422 90 H 12 pz Ryd( 2p) 0.00023 2.60239 91 C 13 S Cor( 1S) 1.99942 -10.25521 92 C 13 S Val( 2S) 1.20593 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00836 94 C 13 S Ryd( 4S) 0.00001 4.10834 95 C 13 px Val( 2p) 1.30574 -0.30731 96 C 13 px Ryd( 3p) 0.00107 0.49891 97 C 13 py Val( 2p) 1.29390 -0.31221 98 C 13 py Ryd( 3p) 0.00127 0.49443 99 C 13 pz Val( 2p) 1.24663 -0.33174 100 C 13 pz Ryd( 3p) 0.00205 0.47666 101 C 13 dxy Ryd( 3d) 0.00046 1.95149 102 C 13 dxz Ryd( 3d) 0.00046 1.88415 103 C 13 dyz Ryd( 3d) 0.00082 2.01338 104 C 13 dx2y2 Ryd( 3d) 0.00067 2.28801 105 C 13 dz2 Ryd( 3d) 0.00061 2.09075 106 H 14 S Val( 1S) 0.70112 -0.07626 107 H 14 S Ryd( 2S) 0.00056 0.49631 108 H 14 px Ryd( 2p) 0.00008 2.21135 109 H 14 py Ryd( 2p) 0.00032 2.76231 110 H 14 pz Ryd( 2p) 0.00008 2.12234 111 H 15 S Val( 1S) 0.70112 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49631 113 H 15 px Ryd( 2p) 0.00008 2.21144 114 H 15 py Ryd( 2p) 0.00011 2.28218 115 H 15 pz Ryd( 2p) 0.00029 2.60237 116 H 16 S Val( 1S) 0.70112 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49631 118 H 16 px Ryd( 2p) 0.00034 2.83926 119 H 16 py Ryd( 2p) 0.00006 2.13439 120 H 16 pz Ryd( 2p) 0.00008 2.12234 121 P 17 S Cor( 1S) 2.00000 -76.49117 122 P 17 S Cor( 2S) 1.99865 -7.46673 123 P 17 S Val( 3S) 1.03639 -0.56858 124 P 17 S Ryd( 4S) 0.00204 0.50111 125 P 17 S Ryd( 5S) 0.00000 3.25285 126 P 17 px Cor( 2p) 1.99983 -4.96014 127 P 17 px Val( 3p) 0.75034 -0.24731 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96014 130 P 17 py Val( 3p) 0.75033 -0.24729 131 P 17 py Ryd( 4p) 0.00056 0.22894 132 P 17 pz Cor( 2p) 1.99983 -4.96014 133 P 17 pz Val( 3p) 0.75034 -0.24730 134 P 17 pz Ryd( 4p) 0.00056 0.22892 135 P 17 dxy Ryd( 3d) 0.00677 0.72716 136 P 17 dxz Ryd( 3d) 0.00677 0.72712 137 P 17 dyz Ryd( 3d) 0.00906 0.80292 138 P 17 dx2y2 Ryd( 3d) 0.01077 0.85966 139 P 17 dz2 Ryd( 3d) 0.00963 0.82180 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 -1.06046 1.99942 5.05221 0.00883 7.06046 H 2 0.29784 0.00000 0.70112 0.00104 0.70216 H 3 0.29785 0.00000 0.70111 0.00104 0.70215 H 4 0.29784 0.00000 0.70112 0.00104 0.70216 C 5 -1.06045 1.99942 5.05220 0.00883 7.06045 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29784 0.00000 0.70112 0.00104 0.70216 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 C 9 -1.06045 1.99942 5.05220 0.00883 7.06045 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29784 0.00000 0.70112 0.00104 0.70216 C 13 -1.06045 1.99942 5.05220 0.00883 7.06045 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 0.29783 0.00000 0.70112 0.00104 0.70217 P 17 1.66776 9.99813 3.28740 0.04671 13.33224 ======================================================================= * Total * 1.00000 17.99581 31.90964 0.09455 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90964 ( 99.7176% of 32) Natural Minimal Basis 49.90545 ( 99.8109% of 50) Natural Rydberg Basis 0.09455 ( 0.1891% 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 49.72306 0.27694 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 31.72727 ( 99.148% of 32) ================== ============================ Total Lewis 49.72306 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22658 ( 0.453% of 50) Rydberg non-Lewis 0.05036 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27694 ( 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( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2882 0.0083 -0.4093 -0.0202 -0.7069 0.0019 0.0039 0.0132 0.0098 0.0003 0.0120 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0129 0.0169 2. (1.98383) BD ( 1) C 1 - H 3 ( 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 0.8662 0.0052 -0.0013 -0.0214 0.0000 0.0000 0.0059 0.0000 0.0000 0.0162 -0.0116 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 0.0032 0.0000 3. (1.98383) BD ( 1) C 1 - H 4 ( 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 -0.2882 0.0083 -0.4093 -0.0202 0.7069 -0.0019 0.0039 -0.0132 -0.0098 0.0003 0.0120 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0129 -0.0169 4. (1.98032) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.2879 0.0053 0.8146 -0.0149 0.0000 0.0000 -0.0158 0.0000 0.0000 -0.0196 -0.0145 ( 40.42%) 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 0.2870 -0.0004 0.0000 -0.8118 0.0012 0.0000 0.0000 0.0000 -0.0503 0.0000 0.0000 -0.0622 -0.0462 5. (1.98383) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2894 0.0083 0.8165 0.0084 -0.0017 -0.0185 -0.0134 -0.0033 0.0042 -0.0118 -0.0091 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0211 0.0028 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8662 0.0052 0.0019 0.0107 -0.0004 -0.0185 -0.0029 0.0051 -0.0017 0.0176 -0.0091 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0016 0.0028 7. (1.98383) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2871 0.0083 -0.4083 0.0118 -0.7080 -0.0166 0.0095 0.0099 0.0141 -0.0034 0.0057 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0057 0.0082 0.0196 8. (1.98032) BD ( 1) C 5 - P 17 ( 59.58%) 0.7719* C 5 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.2879 0.0053 -0.4073 0.0075 0.7054 -0.0129 0.0079 -0.0137 -0.0194 -0.0028 0.0145 ( 40.42%) 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 0.2870 -0.0004 0.0000 0.4059 -0.0006 0.0000 -0.7031 0.0010 0.0251 -0.0435 -0.0616 -0.0089 0.0462 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2899 -0.0219 -0.4083 0.0011 0.7068 -0.0019 0.0028 -0.0049 -0.0157 -0.0027 0.0120 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 0.0097 -0.0169 10. (1.98383) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2898 -0.0219 0.8163 -0.0022 0.0002 0.0000 -0.0056 0.0000 0.0000 -0.0163 -0.0116 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 -0.0195 0.0000 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2899 -0.0219 -0.4079 0.0011 -0.7070 0.0019 0.0028 0.0049 0.0157 -0.0027 0.0120 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 0.0097 0.0169 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.58%) 0.7719* C 9 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.8639 -0.0158 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 -0.0145 ( 40.42%) 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 -0.8611 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0800 -0.0462 13. (1.98383) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2881 0.0083 0.8169 0.0084 0.0009 0.0185 -0.0134 0.0033 -0.0043 -0.0119 -0.0091 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0211 -0.0028 14. (1.98383) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2883 0.0083 -0.4074 0.0118 0.7080 0.0166 0.0095 -0.0099 -0.0141 -0.0034 0.0057 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0081 -0.0196 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8662 0.0052 0.0006 0.0107 0.0012 0.0185 -0.0029 -0.0051 0.0017 0.0176 -0.0091 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0016 -0.0028 16. (1.98032) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.2879 0.0053 -0.4073 0.0075 -0.7054 0.0129 0.0079 0.0137 0.0194 -0.0028 0.0145 ( 40.42%) 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 0.2870 -0.0004 0.0000 0.4059 -0.0006 0.0000 0.7031 -0.0010 0.0251 0.0435 0.0616 -0.0089 0.0462 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 -0.0002 0.0000 0.0000 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 -0.0002 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 -0.0002 0.0000 0.0000 0.0000 0.0000 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 0.0002 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( 61.17%)p 0.59( 36.05%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0061 0.2010 -0.0173 -0.5655 0.0000 0.0001 -0.0906 0.0000 0.0000 -0.1126 -0.0833 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0008 0.0001 -0.0067 -0.9026 -0.0024 -0.3197 0.0000 0.0000 -0.1651 0.0000 0.0000 0.2113 -0.1052 28. (0.00095) RY*( 3) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0071 -0.9576 0.0000 -0.0274 -0.2867 0.0000 0.0000 29. (0.00016) RY*( 4) C 1 s( 23.37%)p 2.42( 56.66%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 0.0095 -0.2507 -0.0268 0.7092 0.0000 0.0000 -0.2432 0.0000 0.0000 -0.3010 -0.2234 30. (0.00003) RY*( 5) C 1 s( 28.38%)p 0.21( 5.96%)d 2.31( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 7.71%)d11.98( 92.29%) 32. (0.00001) RY*( 7) C 1 s( 0.83%)p 6.06( 5.05%)d99.99( 94.11%) 33. (0.00000) RY*( 8) C 1 s( 81.72%)p 0.02( 1.27%)d 0.21( 17.01%) 34. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 35. (0.00000) RY*(10) C 1 s( 4.65%)p 0.72( 3.34%)d19.80( 92.01%) 36. (0.00059) RY*( 1) H 2 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0965 0.1896 -0.0483 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.83( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0177 0.2174 0.0000 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.84( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0965 0.1896 0.0483 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.83( 95.42%) 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( 61.17%)p 0.59( 36.05%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0061 0.2011 0.0087 0.2822 -0.0150 -0.4900 0.0453 -0.0784 -0.1113 -0.0164 0.0834 49. (0.00095) RY*( 2) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0009 0.0001 -0.0034 -0.4573 0.0059 0.7961 0.0020 0.2721 0.0625 -0.0607 0.1300 0.2083 0.1226 50. (0.00095) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 -0.0058 -0.7781 -0.0021 -0.2825 -0.0036 -0.4813 0.0594 -0.1301 -0.0618 0.1100 -0.2159 51. (0.00016) RY*( 4) C 5 s( 23.38%)p 2.42( 56.66%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 0.0095 -0.2507 0.0134 -0.3546 -0.0232 0.6142 0.1216 -0.2106 -0.2979 -0.0430 0.2234 52. (0.00003) RY*( 5) C 5 s( 22.63%)p 0.28( 6.32%)d 3.14( 71.05%) 53. (0.00002) RY*( 6) C 5 s( 5.74%)p 1.28( 7.36%)d15.13( 86.90%) 54. (0.00001) RY*( 7) C 5 s( 5.26%)p 0.52( 2.74%)d17.50( 92.00%) 55. (0.00000) RY*( 8) C 5 s( 81.29%)p 0.02( 1.28%)d 0.21( 17.44%) 56. (0.00000) RY*( 9) C 5 s( 0.66%)p 6.79( 4.45%)d99.99( 94.89%) 57. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 1.83%)d53.56( 98.17%) 58. (0.00059) RY*( 1) H 6 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0967 -0.0531 0.1882 59. (0.00005) RY*( 2) H 6 s( 1.19%)p82.75( 98.81%) 60. (0.00006) RY*( 3) H 6 s( 3.39%)p28.54( 96.61%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0177 -0.1085 0.1883 63. (0.00005) RY*( 2) H 7 s( 1.17%)p84.69( 98.83%) 64. (0.00006) RY*( 3) H 7 s( 3.41%)p28.31( 96.59%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0964 -0.1367 0.1400 67. (0.00006) RY*( 2) H 8 s( 1.94%)p50.58( 98.06%) 68. (0.00006) RY*( 3) H 8 s( 2.64%)p36.87( 97.36%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.17%)p 0.59( 36.05%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0563 -0.0184 -0.6001 0.0000 -0.0011 0.0000 -0.0002 -0.0004 -0.0001 0.0000 0.1444 -0.0835 71. (0.00095) RY*( 2) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0009 0.0001 0.0000 -0.0006 0.0071 0.9576 0.0000 0.0000 0.2611 0.0000 0.0000 0.0609 0.1050 72. (0.00095) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0071 0.9576 0.0000 0.2612 0.1214 0.0001 0.0000 73. (0.00016) RY*( 4) C 9 s( 23.38%)p 2.42( 56.66%)d 0.85( 19.96%) 0.0000 0.0306 0.4802 0.0479 -0.0285 0.7522 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.3869 -0.2234 74. (0.00003) RY*( 5) C 9 s( 28.37%)p 0.21( 5.96%)d 2.31( 65.67%) 75. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 7.71%)d11.97( 92.29%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 7.71%)d11.98( 92.29%) 77. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 78. (0.00000) RY*( 9) C 9 s( 83.50%)p 0.02( 1.28%)d 0.18( 15.22%) 79. (0.00000) RY*(10) C 9 s( 3.71%)p 0.18( 0.67%)d25.80( 95.62%) 80. (0.00059) RY*( 1) H 10 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.2108 -0.0279 0.0482 81. (0.00007) RY*( 2) H 10 s( 4.58%)p20.84( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.2109 0.0557 0.0000 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.83( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.2108 -0.0279 -0.0482 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.84( 95.42%) 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( 61.17%)p 0.59( 36.05%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0061 0.2008 0.0087 0.2823 0.0150 0.4900 0.0453 0.0785 0.1113 -0.0163 0.0834 93. (0.00095) RY*( 2) C 13 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0007 0.0001 -0.0034 -0.4574 0.0059 0.7960 -0.0020 -0.2722 0.0623 0.0606 -0.1299 0.2086 0.1225 94. (0.00095) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0004 0.0000 -0.0058 -0.7782 -0.0021 -0.2826 0.0036 0.4812 0.0591 0.1302 0.0617 0.1098 -0.2160 95. (0.00016) RY*( 4) C 13 s( 23.38%)p 2.42( 56.66%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 0.0095 -0.2507 0.0134 -0.3546 0.0232 -0.6142 0.1216 0.2106 0.2979 -0.0430 0.2234 96. (0.00003) RY*( 5) C 13 s( 22.63%)p 0.28( 6.32%)d 3.14( 71.05%) 97. (0.00002) RY*( 6) C 13 s( 5.74%)p 1.28( 7.36%)d15.14( 86.90%) 98. (0.00001) RY*( 7) C 13 s( 5.26%)p 0.52( 2.74%)d17.48( 91.99%) 99. (0.00000) RY*( 8) C 13 s( 81.28%)p 0.02( 1.28%)d 0.21( 17.44%) 100. (0.00000) RY*( 9) C 13 s( 0.65%)p 6.81( 4.45%)d99.99( 94.89%) 101. (0.00000) RY*(10) C 13 s( 0.00%)p 1.00( 1.83%)d53.70( 98.17%) 102. (0.00059) RY*( 1) H 14 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0965 -0.0530 -0.1883 103. (0.00005) RY*( 2) H 14 s( 1.19%)p83.06( 98.81%) 104. (0.00006) RY*( 3) H 14 s( 3.39%)p28.50( 96.61%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0966 -0.1365 -0.1400 107. (0.00006) RY*( 2) H 15 s( 1.95%)p50.38( 98.05%) 108. (0.00006) RY*( 3) H 15 s( 2.63%)p36.99( 97.37%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0177 -0.1087 -0.1882 111. (0.00005) RY*( 2) H 16 s( 1.17%)p84.33( 98.83%) 112. (0.00006) RY*( 3) H 16 s( 3.41%)p28.35( 96.59%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00547) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.53( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1213 0.0000 0.5694 0.8061 0.0000 0.0000 115. (0.00547) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.53( 97.40%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0867 0.0993 0.0000 -0.0611 -0.0697 0.0000 0.0000 0.0001 0.3285 0.0000 0.0000 0.9307 -0.0015 116. (0.00547) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.53( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0611 -0.0698 0.0000 -0.0867 -0.0992 0.0000 0.0000 0.0000 0.4658 -0.0003 0.0002 -0.1630 0.8547 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 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0001 0.8168 -0.5769 -0.0001 0.0003 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 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.8164 0.0000 0.0000 -0.2889 -0.5001 119. (0.00204) RY*( 6) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0698 0.0986 -0.0001 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.1047 0.0603 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0115 -0.9926 0.0000 0.0000 0.0000 -0.0696 -0.0001 0.0000 -0.0492 -0.0855 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00440) BD*( 1) C 1 - H 2 ( 35.22%) 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 0.2882 -0.0083 0.4093 0.0202 0.7069 -0.0019 -0.0039 -0.0132 -0.0098 -0.0003 -0.0120 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0129 -0.0169 125. (0.00440) BD*( 1) C 1 - H 3 ( 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 -0.8662 -0.0052 0.0013 0.0214 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0162 0.0116 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 -0.0032 0.0000 126. (0.00440) BD*( 1) C 1 - H 4 ( 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 0.2882 -0.0083 0.4093 0.0202 -0.7069 0.0019 -0.0039 0.0132 0.0098 -0.0003 -0.0120 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0129 0.0169 127. (0.04346) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.2879 -0.0053 -0.8146 0.0149 0.0000 0.0000 0.0158 0.0000 0.0000 0.0196 0.0145 ( 59.58%) -0.7719* 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 -0.2870 0.0004 0.0000 0.8118 -0.0012 0.0000 0.0000 0.0000 0.0503 0.0000 0.0000 0.0622 0.0462 128. (0.00440) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2894 -0.0083 -0.8165 -0.0084 0.0017 0.0185 0.0134 0.0033 -0.0042 0.0118 0.0091 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0211 -0.0028 129. (0.00440) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8662 -0.0052 -0.0019 -0.0107 0.0004 0.0185 0.0029 -0.0051 0.0017 -0.0176 0.0091 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0016 -0.0028 130. (0.00440) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2871 -0.0083 0.4083 -0.0118 0.7080 0.0166 -0.0095 -0.0099 -0.0141 0.0034 -0.0057 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0057 -0.0082 -0.0196 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.42%) 0.6358* C 5 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.2879 -0.0053 0.4073 -0.0075 -0.7054 0.0129 -0.0079 0.0137 0.0194 0.0028 -0.0145 ( 59.58%) -0.7719* 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 -0.2870 0.0004 0.0000 -0.4059 0.0006 0.0000 0.7031 -0.0010 -0.0251 0.0435 0.0616 0.0089 -0.0462 132. (0.00440) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2899 0.0219 0.4083 -0.0011 -0.7068 0.0019 -0.0028 0.0049 0.0157 0.0027 -0.0120 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 -0.0097 0.0169 133. (0.00440) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2898 0.0219 -0.8163 0.0022 -0.0002 0.0000 0.0056 0.0000 0.0000 0.0163 0.0116 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 0.0195 0.0000 134. (0.00440) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2899 0.0219 0.4079 -0.0011 0.7070 -0.0019 -0.0028 -0.0049 -0.0157 0.0027 -0.0120 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 -0.0097 -0.0169 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.42%) 0.6358* C 9 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.8639 0.0158 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0145 ( 59.58%) -0.7719* 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 0.8611 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0800 0.0462 136. (0.00440) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2881 -0.0083 -0.8169 -0.0084 -0.0009 -0.0185 0.0134 -0.0033 0.0043 0.0119 0.0091 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0211 0.0028 137. (0.00440) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2883 -0.0083 0.4074 -0.0118 -0.7080 -0.0166 -0.0095 0.0099 0.0141 0.0034 -0.0057 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0081 0.0196 138. (0.00440) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8662 -0.0052 -0.0006 -0.0107 -0.0012 -0.0185 0.0029 0.0051 -0.0017 -0.0176 0.0091 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0016 0.0028 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.42%) 0.6358* C 13 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.2879 -0.0053 0.4073 -0.0075 0.7054 -0.0129 -0.0079 -0.0137 -0.0194 0.0028 -0.0145 ( 59.58%) -0.7719* 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 -0.2870 0.0004 0.0000 -0.4059 0.0006 0.0000 -0.7031 0.0010 -0.0251 -0.0435 -0.0616 0.0089 -0.0462 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 2 144.5 235.4 144.0 236.9 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 359.5 90.0 358.5 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 35.5 235.4 36.0 236.9 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 90.4 109.3 91.3 108.8 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 90.4 0.3 91.2 0.8 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 145.2 234.9 146.2 234.9 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 35.5 234.1 36.0 232.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 90.0 109.9 90.0 110.9 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 144.5 234.0 144.0 232.5 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 89.6 109.2 88.7 108.7 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 34.8 234.7 33.8 234.7 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 89.6 0.2 88.7 0.7 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 2 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /128. BD*( 1) C 5 - H 6 1.21 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 1.21 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 /136. BD*( 1) C 13 - H 14 1.21 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.21 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 1.21 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 /137. BD*( 1) C 13 - H 15 1.21 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 /125. BD*( 1) C 1 - H 3 1.21 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 /129. BD*( 1) C 5 - H 7 1.21 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 /138. BD*( 1) C 13 - H 16 1.21 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.21 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 /130. BD*( 1) C 5 - H 8 1.21 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 1.21 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 17. CR ( 1) C 1 /122. RY*( 9) P 17 1.08 10.49 0.095 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 18. CR ( 1) C 5 /120. RY*( 7) P 17 0.81 10.49 0.082 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 19. CR ( 1) C 9 /121. RY*( 8) P 17 1.21 10.49 0.101 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 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.81 10.49 0.082 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 -0.69149 139(v) 2. BD ( 1) C 1 - H 3 1.98383 -0.69148 135(v) 3. BD ( 1) C 1 - H 4 1.98383 -0.69149 131(v) 4. BD ( 1) C 1 - P 17 1.98032 -0.78633 131(g),135(g),139(g),128(v) 136(v),133(v) 5. BD ( 1) C 5 - H 6 1.98383 -0.69148 127(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69149 135(v) 7. BD ( 1) C 5 - H 8 1.98383 -0.69148 139(v) 8. BD ( 1) C 5 - P 17 1.98032 -0.78632 127(g),139(g),135(g),132(v) 137(v),126(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69148 131(v) 10. BD ( 1) C 9 - H 11 1.98383 -0.69148 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69148 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78630 139(g),127(g),131(g),125(v) 129(v),138(v) 13. BD ( 1) C 13 - H 14 1.98383 -0.69148 127(v) 14. BD ( 1) C 13 - H 15 1.98383 -0.69148 131(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69149 135(v) 16. BD ( 1) C 13 - P 17 1.98032 -0.78632 127(g),131(g),135(g),134(v) 130(v),124(v) 17. CR ( 1) C 1 1.99942 -10.25520 122(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25519 120(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25519 121(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25519 120(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49117 22. CR ( 2) P 17 1.99865 -7.46648 127(g),131(g),139(g),135(g) 23. CR ( 3) P 17 1.99983 -4.96014 24. CR ( 4) P 17 1.99983 -4.96014 25. CR ( 5) P 17 1.99983 -4.96014 26. RY*( 1) C 1 0.00114 0.96593 27. RY*( 2) C 1 0.00094 0.65361 28. RY*( 3) C 1 0.00095 0.65353 29. RY*( 4) C 1 0.00016 0.83818 30. RY*( 5) C 1 0.00003 2.13169 31. RY*( 6) C 1 0.00001 1.87790 32. RY*( 7) C 1 0.00001 1.76441 33. RY*( 8) C 1 0.00000 3.58794 34. RY*( 9) C 1 0.00000 2.05761 35. RY*( 10) C 1 0.00000 2.27335 36. RY*( 1) H 2 0.00059 0.56877 37. RY*( 2) H 2 0.00007 2.06268 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81568 40. RY*( 1) H 3 0.00059 0.56872 41. RY*( 2) H 3 0.00007 2.06270 42. RY*( 3) H 3 0.00005 2.14043 43. RY*( 4) H 3 0.00000 2.81568 44. RY*( 1) H 4 0.00059 0.56876 45. RY*( 2) H 4 0.00007 2.06269 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81569 48. RY*( 1) C 5 0.00114 0.96592 49. RY*( 2) C 5 0.00095 0.65352 50. RY*( 3) C 5 0.00095 0.65362 51. RY*( 4) C 5 0.00016 0.83819 52. RY*( 5) C 5 0.00003 2.08025 53. RY*( 6) C 5 0.00002 1.92932 54. RY*( 7) C 5 0.00001 1.86999 55. RY*( 8) C 5 0.00000 3.56235 56. RY*( 9) C 5 0.00000 2.20540 57. RY*( 10) C 5 0.00000 2.04566 58. RY*( 1) H 6 0.00059 0.56875 59. RY*( 2) H 6 0.00005 2.12020 60. RY*( 3) H 6 0.00006 2.08294 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56873 63. RY*( 2) H 7 0.00005 2.12059 64. RY*( 3) H 7 0.00006 2.08255 65. RY*( 4) H 7 0.00000 2.81569 66. RY*( 1) H 8 0.00059 0.56873 67. RY*( 2) H 8 0.00006 2.10752 68. RY*( 3) H 8 0.00006 2.09562 69. RY*( 4) H 8 0.00000 2.81569 70. RY*( 1) C 9 0.00114 0.96592 71. RY*( 2) C 9 0.00095 0.65353 72. RY*( 3) C 9 0.00095 0.65362 73. RY*( 4) C 9 0.00016 0.83819 74. RY*( 5) C 9 0.00003 2.13157 75. RY*( 6) C 9 0.00001 1.87781 76. RY*( 7) C 9 0.00001 1.87786 77. RY*( 8) C 9 0.00000 2.05762 78. RY*( 9) C 9 0.00000 3.62105 79. RY*( 10) C 9 0.00000 2.12707 80. RY*( 1) H 10 0.00059 0.56873 81. RY*( 2) H 10 0.00007 2.06272 82. RY*( 3) H 10 0.00005 2.14044 83. RY*( 4) H 10 0.00000 2.81569 84. RY*( 1) H 11 0.00059 0.56877 85. RY*( 2) H 11 0.00007 2.06271 86. RY*( 3) H 11 0.00005 2.14043 87. RY*( 4) H 11 0.00000 2.81569 88. RY*( 1) H 12 0.00059 0.56871 89. RY*( 2) H 12 0.00007 2.06272 90. RY*( 3) H 12 0.00005 2.14044 91. RY*( 4) H 12 0.00000 2.81569 92. RY*( 1) C 13 0.00114 0.96592 93. RY*( 2) C 13 0.00095 0.65352 94. RY*( 3) C 13 0.00095 0.65361 95. RY*( 4) C 13 0.00016 0.83819 96. RY*( 5) C 13 0.00003 2.08027 97. RY*( 6) C 13 0.00002 1.92921 98. RY*( 7) C 13 0.00001 1.87055 99. RY*( 8) C 13 0.00000 3.56231 100. RY*( 9) C 13 0.00000 2.20561 101. RY*( 10) C 13 0.00000 2.04502 102. RY*( 1) H 14 0.00059 0.56874 103. RY*( 2) H 14 0.00005 2.12024 104. RY*( 3) H 14 0.00006 2.08290 105. RY*( 4) H 14 0.00000 2.81569 106. RY*( 1) H 15 0.00059 0.56873 107. RY*( 2) H 15 0.00006 2.10742 108. RY*( 3) H 15 0.00006 2.09572 109. RY*( 4) H 15 0.00000 2.81569 110. RY*( 1) H 16 0.00059 0.56874 111. RY*( 2) H 16 0.00005 2.12053 112. RY*( 3) H 16 0.00006 2.08260 113. RY*( 4) H 16 0.00000 2.81569 114. RY*( 1) P 17 0.00547 0.85526 115. RY*( 2) P 17 0.00547 0.85526 116. RY*( 3) P 17 0.00547 0.85526 117. RY*( 4) P 17 0.00449 0.65145 118. RY*( 5) P 17 0.00449 0.65145 119. RY*( 6) P 17 0.00204 0.50084 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22990 123. RY*( 10) P 17 0.00000 3.25285 124. BD*( 1) C 1 - H 2 0.00440 0.27759 125. BD*( 1) C 1 - H 3 0.00440 0.27759 126. BD*( 1) C 1 - H 4 0.00440 0.27759 127. BD*( 1) C 1 - P 17 0.04346 0.03259 128. BD*( 1) C 5 - H 6 0.00440 0.27759 129. BD*( 1) C 5 - H 7 0.00440 0.27761 130. BD*( 1) C 5 - H 8 0.00440 0.27760 131. BD*( 1) C 5 - P 17 0.04345 0.03258 132. BD*( 1) C 9 - H 10 0.00440 0.27760 133. BD*( 1) C 9 - H 11 0.00440 0.27759 134. BD*( 1) C 9 - H 12 0.00440 0.27760 135. BD*( 1) C 9 - P 17 0.04345 0.03258 136. BD*( 1) C 13 - H 14 0.00440 0.27759 137. BD*( 1) C 13 - H 15 0.00440 0.27760 138. BD*( 1) C 13 - H 16 0.00440 0.27760 139. BD*( 1) C 13 - P 17 0.04345 0.03258 ------------------------------- Total Lewis 49.72306 ( 99.4461%) Valence non-Lewis 0.22658 ( 0.4532%) Rydberg non-Lewis 0.05036 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-137|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|DAW11| 18-Nov-2013|0||# rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connecti vity int=ultrafine scf=conver=9||PCH34+ MO||1,1|C,0,0.11354233,-3.3679 6626,0.00001572|H,0,-0.24685262,-3.89051826,-0.89009855|H,0,1.20678611 ,-3.37673385,-0.00001291|H,0,-0.24680281,-3.89048872,0.89016793|C,0,0. 11352751,-0.79966998,-1.482748|H,0,-0.2483181,0.23195606,-1.49102711|H ,0,1.20676249,-0.79372977,-1.4894476|H,0,-0.24540932,-1.31021518,-2.38 038889|C,0,-2.30771709,-1.65572579,-0.00001999|H,0,-2.68036435,-2.1698 0502,0.88998423|H,0,-2.68016256,-0.62784501,0.00021304|H,0,-2.68035184 ,-2.16939316,-0.89026778|C,0,0.11349492,-0.79965527,1.48275204|H,0,-0. 24681763,0.23251482,1.49007948|H,0,-0.24699355,-1.3091087,2.38039165|H ,0,1.20673085,-0.79534377,1.49040703|P,0,-0.49171003,-1.65581775,-0.00 000034||Version=EM64W-G09RevD.01|HF=-500.8270115|RMSD=6.442e-010|Dipol e=0.0000722,-0.0000481,-0.0000002|Quadrupole=-2.6883411,6.2396699,-3.5 513288,2.9074126,0.0000002,-0.0000009|PG=C01 [X(C4H12P1)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:50:28 2013.