Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4240. 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 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_P(CH3)4+_NBO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- MWT P(CH3)4+ NBO ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P -0.00002 -0.00003 -0.00009 C 0.09823 0.07276 1.81222 H 1.08909 0.41936 2.11795 H -0.6558 0.7637 2.19878 H -0.07811 -0.91992 2.23515 C 0.29289 1.65493 -0.68909 H 1.28427 2.01053 -0.39566 H 0.23565 1.61975 -1.78036 H -0.46097 2.353 -0.31521 C -1.64944 -0.5785 -0.49418 H -1.71696 -0.62495 -1.58445 H -1.83348 -1.57475 -0.08311 H -2.41299 0.10821 -0.11893 C 1.25834 -1.14917 -0.62885 H 1.08904 -2.14826 -0.21832 H 1.20585 -1.19877 -1.7198 H 2.25463 -0.80765 -0.33531 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000022 -0.000027 -0.000090 2 6 0 0.098232 0.072764 1.812222 3 1 0 1.089094 0.419355 2.117949 4 1 0 -0.655797 0.763700 2.198783 5 1 0 -0.078105 -0.919922 2.235149 6 6 0 0.292886 1.654927 -0.689091 7 1 0 1.284266 2.010534 -0.395657 8 1 0 0.235653 1.619746 -1.780356 9 1 0 -0.460967 2.353001 -0.315211 10 6 0 -1.649444 -0.578495 -0.494178 11 1 0 -1.716960 -0.624951 -1.584446 12 1 0 -1.833476 -1.574754 -0.083114 13 1 0 -2.412994 0.108213 -0.118933 14 6 0 1.258343 -1.149168 -0.628849 15 1 0 1.089039 -2.148265 -0.218320 16 1 0 1.205852 -1.198768 -1.719796 17 1 0 2.254626 -0.807646 -0.335309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816433 0.000000 3 H 2.418294 1.093344 0.000000 4 H 2.418339 1.093335 1.780380 0.000000 5 H 2.418387 1.093338 1.780380 1.780346 0.000000 6 C 1.816422 2.966091 3.168605 3.167665 3.913906 7 H 2.418310 3.168021 2.981301 3.471247 4.167105 8 H 2.418378 3.913905 4.167263 4.166659 4.761579 9 H 2.418370 3.168305 3.473031 2.980604 4.166887 10 C 1.816409 2.966141 3.913886 3.168732 3.167792 11 H 2.418386 3.913960 4.761538 4.167402 4.166792 12 H 2.418308 3.168298 4.166841 3.473089 2.980684 13 H 2.418320 3.168102 4.167142 2.981478 3.471379 14 C 1.816410 2.966109 3.167619 3.913885 3.168774 15 H 2.418389 3.168244 3.471430 4.167299 2.981705 16 H 2.418367 3.913920 4.166562 4.761542 4.167480 17 H 2.418276 3.168130 2.980347 4.166691 3.472966 6 7 8 9 10 6 C 0.000000 7 H 1.093341 0.000000 8 H 1.093331 1.780364 0.000000 9 H 1.093338 1.780335 1.780335 0.000000 10 C 2.966279 3.914005 3.168613 3.168308 0.000000 11 H 3.168436 4.167296 2.981567 3.472272 1.093344 12 H 3.914009 4.761543 4.167344 4.167122 1.093331 13 H 3.168468 4.167149 3.472807 2.981276 1.093337 14 C 2.966258 3.168401 3.168398 3.914024 2.966316 15 H 3.914046 4.167154 4.167269 4.761649 3.168527 16 H 3.168507 3.472623 2.981438 4.167278 3.168532 17 H 3.168257 2.981171 3.472268 4.167078 3.914015 11 12 13 14 15 11 H 0.000000 12 H 1.780365 0.000000 13 H 1.780371 1.780310 0.000000 14 C 3.168659 3.168327 3.914044 0.000000 15 H 3.472811 2.981323 4.167230 1.093340 0.000000 16 H 2.981680 3.472407 4.167374 1.093335 1.780343 17 H 4.167399 4.167090 4.761543 1.093336 1.780320 16 17 16 H 0.000000 17 H 1.780367 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000022 0.000027 -0.000090 2 6 0 -0.096792 -0.074471 1.812230 3 1 0 -1.086022 -0.425373 2.118326 4 1 0 0.660327 -0.762564 2.197821 5 1 0 0.075708 0.918630 2.235762 6 6 0 -0.286480 -1.655627 -0.690101 7 1 0 -1.276198 -2.015538 -0.396304 8 1 0 -0.230078 -1.619426 -1.781376 9 1 0 0.470485 -2.350849 -0.317196 10 6 0 1.646730 0.585660 -0.494792 11 1 0 1.713368 0.633178 -1.585068 12 1 0 1.826903 1.582375 -0.083125 13 1 0 2.413345 -0.098157 -0.120520 14 6 0 -1.263474 1.144411 -0.627233 15 1 0 -1.098041 2.143904 -0.216090 16 1 0 -1.211874 1.195012 -1.718177 17 1 0 -2.258153 0.798565 -0.333317 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090291 3.3089564 3.3087149 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6748714763 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-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=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. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.826989955 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96980 -0.99273 Alpha occ. eigenvalues -- -0.89085 -0.89084 -0.89083 -0.73298 -0.63375 Alpha occ. eigenvalues -- -0.63374 -0.63373 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53928 -0.53928 -0.53926 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10154 -0.05101 Alpha virt. eigenvalues -- -0.04129 -0.04127 -0.03825 -0.03825 -0.03824 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00637 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19722 0.19723 0.19725 0.24761 Alpha virt. eigenvalues -- 0.24762 0.29676 0.43576 0.43578 0.43580 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46738 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57685 0.57692 0.57693 0.68544 Alpha virt. eigenvalues -- 0.68545 0.68547 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71102 0.71617 0.71618 0.71620 0.74107 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81612 0.81613 1.09563 Alpha virt. eigenvalues -- 1.09567 1.09574 1.22826 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23843 1.30725 1.30725 1.50571 1.50582 Alpha virt. eigenvalues -- 1.50587 1.75109 1.85228 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87424 1.87425 1.87997 1.87999 Alpha virt. eigenvalues -- 1.88000 1.93263 1.93263 1.93264 1.96534 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14678 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19108 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41955 2.47496 2.47498 2.47499 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65356 2.65359 2.65360 2.67378 Alpha virt. eigenvalues -- 2.67379 2.67381 2.95815 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00645 3.22450 3.22450 3.22451 3.24324 Alpha virt. eigenvalues -- 3.24325 3.25148 3.25149 3.25150 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27341 4.27342 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00001 2 2S 0.01418 -0.00009 -0.00005 -0.00004 -0.00031 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 -0.00031 -0.00017 -0.00015 -0.00104 7 3PX 0.00000 -0.00033 -0.00025 0.00027 0.00010 8 3PY 0.00000 0.00032 -0.00039 0.00005 -0.00004 9 3PZ 0.00000 -0.00015 -0.00020 -0.00042 0.00014 10 4S 0.00415 0.00444 0.00242 0.00208 0.01488 11 4PX 0.00000 -0.00174 -0.00130 0.00141 0.00053 12 4PY 0.00000 0.00167 -0.00202 0.00027 -0.00021 13 4PZ 0.00000 -0.00079 -0.00102 -0.00219 0.00071 14 5XX 0.00946 -0.00005 -0.00006 0.00000 -0.00021 15 5YY 0.00946 -0.00006 0.00000 -0.00002 -0.00022 16 5ZZ 0.00946 -0.00008 -0.00005 -0.00007 -0.00020 17 5XY 0.00000 -0.00003 0.00000 0.00001 0.00001 18 5XZ 0.00000 0.00002 0.00001 -0.00001 -0.00001 19 5YZ 0.00000 -0.00002 0.00002 0.00000 0.00000 20 2 C 1S 0.00000 -0.10933 -0.20743 -0.67469 0.68973 21 2S 0.00007 -0.00544 -0.01042 -0.03399 0.03504 22 2PX 0.00000 0.00003 0.00002 -0.00004 0.00000 23 2PY 0.00000 -0.00003 0.00004 -0.00002 0.00001 24 2PZ -0.00009 0.00006 0.00010 0.00030 -0.00027 25 3S 0.00069 0.00118 0.00296 0.01031 -0.01255 26 3PX 0.00000 -0.00016 -0.00011 0.00013 -0.00009 27 3PY 0.00000 0.00011 -0.00016 0.00004 -0.00011 28 3PZ 0.00007 0.00036 0.00001 -0.00055 0.00245 29 4XX 0.00002 0.00100 0.00187 0.00606 -0.00616 30 4YY 0.00002 0.00099 0.00187 0.00606 -0.00615 31 4ZZ -0.00018 0.00098 0.00190 0.00625 -0.00652 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00001 -0.00004 -0.00003 0.00001 0.00003 34 4YZ 0.00001 0.00003 -0.00004 -0.00001 0.00001 35 3 H 1S -0.00007 0.00005 0.00006 0.00008 -0.00003 36 2S -0.00033 -0.00067 -0.00099 -0.00124 0.00104 37 3PX -0.00003 0.00001 0.00001 0.00015 -0.00016 38 3PY -0.00001 -0.00003 0.00002 0.00006 -0.00005 39 3PZ 0.00003 0.00004 0.00006 -0.00004 0.00002 40 4 H 1S -0.00007 0.00000 0.00004 0.00011 -0.00002 41 2S -0.00033 0.00016 -0.00061 -0.00173 0.00080 42 3PX 0.00002 -0.00003 -0.00001 -0.00011 0.00013 43 3PY -0.00002 0.00003 0.00005 0.00008 -0.00012 44 3PZ 0.00003 -0.00007 0.00001 0.00001 0.00006 45 5 H 1S -0.00007 0.00005 0.00001 0.00011 -0.00003 46 2S -0.00033 -0.00070 -0.00001 -0.00163 0.00094 47 3PX 0.00000 0.00002 0.00000 -0.00004 0.00002 48 3PY 0.00003 -0.00001 -0.00006 -0.00013 0.00017 49 3PZ 0.00003 0.00004 -0.00007 -0.00001 0.00005 50 6 C 1S 0.00000 -0.16997 0.86792 0.18263 0.41279 51 2S 0.00007 -0.00850 0.04381 0.00925 0.02107 52 2PX 0.00001 0.00002 0.00008 -0.00002 0.00001 53 2PY 0.00008 -0.00009 0.00034 0.00006 0.00014 54 2PZ 0.00003 -0.00001 0.00015 0.00007 0.00004 55 3S 0.00069 0.00213 -0.01386 -0.00310 -0.00822 56 3PX -0.00001 -0.00019 -0.00027 0.00004 -0.00030 57 3PY -0.00007 -0.00020 -0.00115 -0.00036 -0.00196 58 3PZ -0.00003 -0.00020 -0.00050 -0.00033 -0.00076 59 4XX 0.00002 0.00155 -0.00779 -0.00165 -0.00368 60 4YY -0.00015 0.00152 -0.00804 -0.00172 -0.00389 61 4ZZ -0.00001 0.00155 -0.00783 -0.00162 -0.00372 62 4XY -0.00003 0.00003 -0.00003 -0.00004 -0.00005 63 4XZ -0.00001 0.00002 -0.00001 -0.00001 -0.00003 64 4YZ -0.00008 0.00002 -0.00012 0.00000 -0.00012 65 7 H 1S -0.00007 0.00006 -0.00010 -0.00004 0.00001 66 2S -0.00033 -0.00081 0.00160 0.00083 0.00037 67 3PX -0.00003 0.00002 -0.00019 0.00000 -0.00011 68 3PY -0.00003 -0.00005 -0.00005 0.00004 -0.00002 69 3PZ 0.00000 0.00000 0.00007 0.00005 0.00003 70 8 H 1S -0.00007 0.00006 -0.00011 0.00001 0.00000 71 2S -0.00033 -0.00080 0.00177 -0.00021 0.00048 72 3PX 0.00000 0.00002 0.00003 -0.00002 0.00000 73 3PY -0.00002 -0.00005 0.00005 -0.00004 0.00003 74 3PZ -0.00004 0.00000 -0.00019 -0.00009 -0.00011 75 9 H 1S -0.00007 0.00001 -0.00012 -0.00002 0.00002 76 2S -0.00033 0.00001 0.00198 0.00033 0.00013 77 3PX 0.00002 -0.00003 0.00015 0.00001 0.00009 78 3PY -0.00003 0.00008 -0.00006 -0.00003 -0.00010 79 3PZ 0.00000 0.00000 0.00009 0.00005 0.00004 80 10 C 1S 0.00000 -0.12843 -0.42935 0.70347 0.53871 81 2S 0.00007 -0.00640 -0.02161 0.03551 0.02742 82 2PX -0.00008 0.00008 0.00017 -0.00027 -0.00019 83 2PY -0.00003 -0.00002 0.00009 -0.00009 -0.00006 84 2PZ 0.00002 0.00000 -0.00003 0.00012 0.00004 85 3S 0.00069 0.00148 0.00643 -0.01125 -0.01018 86 3PX 0.00006 0.00023 -0.00021 0.00093 0.00209 87 3PY 0.00002 0.00026 -0.00019 0.00031 0.00071 88 3PZ -0.00002 -0.00017 -0.00005 -0.00042 -0.00056 89 4XX -0.00014 0.00113 0.00395 -0.00652 -0.00505 90 4YY 0.00000 0.00119 0.00385 -0.00634 -0.00483 91 4ZZ 0.00001 0.00117 0.00388 -0.00631 -0.00483 92 4XY -0.00007 0.00003 0.00001 -0.00009 -0.00011 93 4XZ 0.00006 -0.00001 -0.00006 0.00004 0.00010 94 4YZ 0.00002 -0.00002 -0.00001 0.00002 0.00004 95 11 H 1S -0.00007 0.00005 0.00009 -0.00007 -0.00002 96 2S -0.00033 -0.00070 -0.00136 0.00104 0.00079 97 3PX 0.00002 0.00005 0.00005 0.00001 -0.00002 98 3PY 0.00001 -0.00001 0.00004 0.00001 0.00000 99 3PZ -0.00003 0.00000 0.00006 -0.00019 -0.00013 100 12 H 1S -0.00007 0.00005 0.00004 -0.00010 -0.00001 101 2S -0.00033 -0.00074 -0.00055 0.00169 0.00058 102 3PX 0.00002 0.00005 -0.00004 -0.00003 0.00001 103 3PY 0.00003 0.00000 -0.00012 0.00011 0.00014 104 3PZ 0.00001 0.00001 -0.00003 0.00009 0.00005 105 13 H 1S -0.00007 0.00001 0.00008 -0.00009 0.00000 106 2S -0.00033 0.00011 -0.00115 0.00159 0.00043 107 3PX 0.00004 -0.00008 -0.00002 0.00006 0.00011 108 3PY -0.00001 0.00001 0.00008 -0.00011 -0.00010 109 3PZ 0.00000 0.00000 -0.00002 0.00009 0.00005 110 14 C 1S 0.00000 0.96361 0.07234 0.04944 0.22291 111 2S 0.00007 0.04867 0.00369 0.00253 0.01150 112 2PX 0.00006 0.00029 0.00004 -0.00001 0.00004 113 2PY -0.00006 -0.00026 0.00002 -0.00002 -0.00005 114 2PZ 0.00003 0.00014 0.00003 0.00005 0.00001 115 3S 0.00069 -0.01560 -0.00142 -0.00102 -0.00525 116 3PX -0.00005 -0.00112 -0.00035 -0.00009 -0.00132 117 3PY 0.00005 0.00103 0.00007 0.00020 0.00122 118 3PZ -0.00002 -0.00055 -0.00020 -0.00027 -0.00062 119 4XX -0.00008 -0.00881 -0.00063 -0.00049 -0.00207 120 4YY -0.00006 -0.00877 -0.00071 -0.00045 -0.00204 121 4ZZ 0.00000 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-0.001792 -0.001796 -0.032261 11 H -0.021441 0.001668 -0.000029 0.000006 0.000006 -0.001792 12 H -0.021421 -0.001796 0.000006 -0.000137 0.000786 0.001668 13 H -0.021427 -0.001795 0.000006 0.000785 -0.000138 -0.001794 14 C 0.345285 -0.032270 -0.001798 0.001669 -0.001792 -0.032256 15 H -0.021429 -0.001794 -0.000138 0.000006 0.000785 0.001668 16 H -0.021444 0.001668 0.000006 -0.000029 0.000006 -0.001794 17 H -0.021433 -0.001797 0.000787 0.000006 -0.000137 -0.001795 7 8 9 10 11 12 1 P -0.021428 -0.021439 -0.021422 0.345244 -0.021441 -0.021421 2 C -0.001795 0.001668 -0.001796 -0.032272 0.001668 -0.001796 3 H 0.000784 0.000006 -0.000137 0.001669 -0.000029 0.000006 4 H -0.000138 0.000006 0.000786 -0.001792 0.000006 -0.000137 5 H 0.000006 -0.000029 0.000006 -0.001796 0.000006 0.000786 6 C 0.377505 0.377515 0.377506 -0.032261 -0.001792 0.001668 7 H 0.484051 -0.016354 -0.016360 0.001668 0.000006 -0.000029 8 H -0.016354 0.484062 -0.016362 -0.001792 0.000785 0.000006 9 H -0.016360 -0.016362 0.484059 -0.001794 -0.000137 0.000006 10 C 0.001668 -0.001792 -0.001794 5.135814 0.377521 0.377496 11 H 0.000006 0.000785 -0.000137 0.377521 0.484062 -0.016357 12 H -0.000029 0.000006 0.000006 0.377496 -0.016357 0.484066 13 H 0.000006 -0.000137 0.000785 0.377512 -0.016358 -0.016363 14 C -0.001795 -0.001794 0.001667 -0.032253 -0.001793 -0.001796 15 H 0.000006 0.000006 -0.000029 -0.001794 -0.000137 0.000784 16 H -0.000137 0.000785 0.000006 -0.001793 0.000785 -0.000137 17 H 0.000784 -0.000137 0.000006 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021427 0.345285 -0.021429 -0.021444 -0.021433 2 C -0.001795 -0.032270 -0.001794 0.001668 -0.001797 3 H 0.000006 -0.001798 -0.000138 0.000006 0.000787 4 H 0.000785 0.001669 0.000006 -0.000029 0.000006 5 H -0.000138 -0.001792 0.000785 0.000006 -0.000137 6 C -0.001794 -0.032256 0.001668 -0.001794 -0.001795 7 H 0.000006 -0.001795 0.000006 -0.000137 0.000784 8 H -0.000137 -0.001794 0.000006 0.000785 -0.000137 9 H 0.000785 0.001667 -0.000029 0.000006 0.000006 10 C 0.377512 -0.032253 -0.001794 -0.001793 0.001668 11 H -0.016358 -0.001793 -0.000137 0.000785 0.000006 12 H -0.016363 -0.001796 0.000784 -0.000137 0.000006 13 H 0.484062 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135762 0.377506 0.377512 0.377503 15 H 0.000006 0.377506 0.484058 -0.016360 -0.016361 16 H 0.000006 0.377512 -0.016360 0.484068 -0.016357 17 H -0.000029 0.377503 -0.016361 -0.016357 0.484069 Mulliken charges: 1 1 P 0.725586 2 C -0.510984 3 H 0.193204 4 H 0.193213 5 H 0.193214 6 C -0.511073 7 H 0.193222 8 H 0.193207 9 H 0.193212 10 C -0.511044 11 H 0.193202 12 H 0.193214 13 H 0.193208 14 C -0.511025 15 H 0.193219 16 H 0.193211 17 H 0.193212 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725586 2 C 0.068647 6 C 0.068569 10 C 0.068580 14 C 0.068618 Electronic spatial extent (au): = 603.1277 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2639 YY= -31.2643 ZZ= -31.2655 XY= -0.0004 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0007 YY= 0.0003 ZZ= -0.0009 XY= -0.0004 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0405 YYY= -1.2210 ZZZ= 2.2549 XYY= -0.8048 XXY= 1.4108 XXZ= -1.0233 XZZ= -0.2350 YZZ= -0.1882 YYZ= -1.2345 XYZ= 0.0500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4879 YYYY= -235.8482 ZZZZ= -231.2225 XXXY= 0.8455 XXXZ= -2.2797 YYYX= -0.6458 YYYZ= 5.1113 ZZZX= -0.9015 ZZZY= -0.6143 XXYY= -78.3007 XXZZ= -82.8999 YYZZ= -81.5264 XXYZ= -4.4948 YYXZ= 3.1817 ZZXY= -0.2030 N-N= 2.626748714763D+02 E-N=-1.693566416062D+03 KE= 4.978534315657D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342847 106.043707 2 O -10.376132 15.881708 3 O -10.376127 15.881664 4 O -10.376126 15.881659 5 O -10.376122 15.882357 6 O -6.808262 15.682456 7 O -4.969806 14.704870 8 O -4.969805 14.704872 9 O -4.969805 14.704871 10 O -0.992734 1.499388 11 O -0.890846 1.374151 12 O -0.890844 1.374151 13 O -0.890830 1.374161 14 O -0.732983 1.627682 15 O -0.633746 1.029670 16 O -0.633739 1.029696 17 O -0.633732 1.029694 18 O -0.602258 0.965612 19 O -0.602257 0.965621 20 O -0.578760 1.048103 21 O -0.578758 1.048099 22 O -0.578754 1.048105 23 O -0.539280 1.381461 24 O -0.539275 1.381455 25 O -0.539260 1.381502 26 V -0.110049 1.504217 27 V -0.110040 1.504101 28 V -0.110021 1.504214 29 V -0.101544 0.893038 30 V -0.051006 2.726441 31 V -0.041290 0.829333 32 V -0.041275 0.829368 33 V -0.038255 0.863053 34 V -0.038250 0.863030 35 V -0.038239 0.862999 36 V 0.006359 1.143648 37 V 0.006364 1.143678 38 V 0.006369 1.143646 39 V 0.025548 1.012222 40 V 0.025557 1.012232 41 V 0.025559 1.012242 42 V 0.197218 1.952077 43 V 0.197229 1.952028 44 V 0.197249 1.951948 45 V 0.247606 1.735120 46 V 0.247621 1.735084 47 V 0.296765 1.650551 48 V 0.435758 1.924982 49 V 0.435782 1.925075 50 V 0.435799 1.925080 51 V 0.467365 1.878623 52 V 0.467379 1.878600 53 V 0.467384 1.878558 54 V 0.474022 1.859425 55 V 0.569655 1.890965 56 V 0.569664 1.890956 57 V 0.576847 1.779519 58 V 0.576917 1.779560 59 V 0.576927 1.779531 60 V 0.685438 2.264855 61 V 0.685446 2.264876 62 V 0.685470 2.265103 63 V 0.697349 2.477476 64 V 0.697351 2.477466 65 V 0.697355 2.477419 66 V 0.711019 2.551982 67 V 0.716169 2.657855 68 V 0.716176 2.657796 69 V 0.716197 2.657613 70 V 0.741074 2.422144 71 V 0.741083 2.422156 72 V 0.816108 2.752639 73 V 0.816115 2.752642 74 V 0.816130 2.752623 75 V 1.095631 2.254598 76 V 1.095669 2.254647 77 V 1.095740 2.254744 78 V 1.228260 2.454548 79 V 1.228262 2.454552 80 V 1.228267 2.454551 81 V 1.238429 2.314739 82 V 1.307248 2.554031 83 V 1.307253 2.554039 84 V 1.505706 2.729224 85 V 1.505820 2.729365 86 V 1.505872 2.729424 87 V 1.751090 3.728089 88 V 1.852285 2.841528 89 V 1.852286 2.841511 90 V 1.852288 2.841509 91 V 1.853267 2.835576 92 V 1.874243 3.113326 93 V 1.874250 3.113326 94 V 1.879974 3.197015 95 V 1.879993 3.197049 96 V 1.879997 3.197046 97 V 1.932628 3.277092 98 V 1.932633 3.277129 99 V 1.932642 3.277129 100 V 1.965343 3.591651 101 V 1.965353 3.591686 102 V 1.965363 3.591656 103 V 2.146783 3.208569 104 V 2.146820 3.208614 105 V 2.146822 3.208621 106 V 2.191068 3.327899 107 V 2.191073 3.327911 108 V 2.191081 3.327942 109 V 2.194071 3.379176 110 V 2.194073 3.379176 111 V 2.419545 3.507026 112 V 2.474963 3.540286 113 V 2.474980 3.540323 114 V 2.474988 3.540329 115 V 2.611278 3.783851 116 V 2.611283 3.783854 117 V 2.653564 3.780482 118 V 2.653589 3.780503 119 V 2.653602 3.780520 120 V 2.673776 3.825255 121 V 2.673786 3.825274 122 V 2.673806 3.825292 123 V 2.958148 5.191043 124 V 3.006429 4.925598 125 V 3.006432 4.925601 126 V 3.006445 4.925590 127 V 3.224496 5.073035 128 V 3.224503 5.073046 129 V 3.224509 5.073041 130 V 3.243243 5.075899 131 V 3.243252 5.075917 132 V 3.251478 5.055024 133 V 3.251489 5.055037 134 V 3.251497 5.055039 135 V 3.349716 10.516639 136 V 4.262503 9.986742 137 V 4.273414 10.005106 138 V 4.273422 10.005114 139 V 4.273436 10.005120 Total kinetic energy from orbitals= 4.978534315657D+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: MWT P(CH3)4+ NBO Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49164 2 P 1 S Cor( 2S) 1.99865 -7.46652 3 P 1 S Val( 3S) 1.03689 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50119 5 P 1 S Ryd( 5S) 0.00000 3.25253 6 P 1 px Cor( 2p) 1.99983 -4.96018 7 P 1 px Val( 3p) 0.75039 -0.24740 8 P 1 px Ryd( 4p) 0.00056 0.22895 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75040 -0.24741 11 P 1 py Ryd( 4p) 0.00056 0.22891 12 P 1 pz Cor( 2p) 1.99983 -4.96018 13 P 1 pz Val( 3p) 0.75039 -0.24743 14 P 1 pz Ryd( 4p) 0.00056 0.22892 15 P 1 dxy Ryd( 3d) 0.00908 0.80361 16 P 1 dxz Ryd( 3d) 0.00641 0.71519 17 P 1 dyz Ryd( 3d) 0.00720 0.74150 18 P 1 dx2y2 Ryd( 3d) 0.00900 0.80103 19 P 1 dz2 Ryd( 3d) 0.01127 0.87624 20 C 2 S Cor( 1S) 1.99942 -10.25528 21 C 2 S Val( 2S) 1.20601 -0.52903 22 C 2 S Ryd( 3S) 0.00142 1.00832 23 C 2 S Ryd( 4S) 0.00001 4.10822 24 C 2 px Val( 2p) 1.31721 -0.30254 25 C 2 px Ryd( 3p) 0.00088 0.50319 26 C 2 py Val( 2p) 1.31734 -0.30249 27 C 2 py Ryd( 3p) 0.00087 0.50323 28 C 2 pz Val( 2p) 1.21144 -0.34615 29 C 2 pz Ryd( 3p) 0.00264 0.46356 30 C 2 dxy Ryd( 3d) 0.00066 2.18076 31 C 2 dxz Ryd( 3d) 0.00012 1.88129 32 C 2 dyz Ryd( 3d) 0.00017 1.94651 33 C 2 dx2y2 Ryd( 3d) 0.00066 2.17464 34 C 2 dz2 Ryd( 3d) 0.00140 2.04398 35 H 3 S Val( 1S) 0.70114 -0.07628 36 H 3 S Ryd( 2S) 0.00056 0.49633 37 H 3 px Ryd( 2p) 0.00028 2.71129 38 H 3 py Ryd( 2p) 0.00008 2.21227 39 H 3 pz Ryd( 2p) 0.00013 2.17212 40 H 4 S Val( 1S) 0.70114 -0.07627 41 H 4 S Ryd( 2S) 0.00056 0.49632 42 H 4 px Ryd( 2p) 0.00018 2.47376 43 H 4 py Ryd( 2p) 0.00016 2.41666 44 H 4 pz Ryd( 2p) 0.00015 2.20530 45 H 5 S Val( 1S) 0.70113 -0.07627 46 H 5 S Ryd( 2S) 0.00056 0.49630 47 H 5 px Ryd( 2p) 0.00006 2.15751 48 H 5 py Ryd( 2p) 0.00027 2.71448 49 H 5 pz Ryd( 2p) 0.00015 2.22371 50 C 6 S Cor( 1S) 1.99942 -10.25528 51 C 6 S Val( 2S) 1.20601 -0.52903 52 C 6 S Ryd( 3S) 0.00142 1.00830 53 C 6 S Ryd( 4S) 0.00001 4.10822 54 C 6 px Val( 2p) 1.31487 -0.30352 55 C 6 px Ryd( 3p) 0.00092 0.50228 56 C 6 py Val( 2p) 1.22898 -0.33892 57 C 6 py Ryd( 3p) 0.00234 0.47012 58 C 6 pz Val( 2p) 1.30215 -0.30876 59 C 6 pz Ryd( 3p) 0.00113 0.49754 60 C 6 dxy Ryd( 3d) 0.00042 2.09770 61 C 6 dxz Ryd( 3d) 0.00043 1.94944 62 C 6 dyz Ryd( 3d) 0.00057 1.87458 63 C 6 dx2y2 Ryd( 3d) 0.00087 2.00310 64 C 6 dz2 Ryd( 3d) 0.00073 2.30233 65 H 7 S Val( 1S) 0.70113 -0.07628 66 H 7 S Ryd( 2S) 0.00056 0.49632 67 H 7 px Ryd( 2p) 0.00028 2.71274 68 H 7 py Ryd( 2p) 0.00013 2.19781 69 H 7 pz Ryd( 2p) 0.00007 2.18513 70 H 8 S Val( 1S) 0.70114 -0.07627 71 H 8 S Ryd( 2S) 0.00056 0.49630 72 H 8 px Ryd( 2p) 0.00005 2.14141 73 H 8 py Ryd( 2p) 0.00009 2.11792 74 H 8 pz Ryd( 2p) 0.00034 2.83636 75 H 9 S Val( 1S) 0.70113 -0.07627 76 H 9 S Ryd( 2S) 0.00056 0.49632 77 H 9 px Ryd( 2p) 0.00018 2.47188 78 H 9 py Ryd( 2p) 0.00022 2.40836 79 H 9 pz Ryd( 2p) 0.00008 2.21544 80 C 10 S Cor( 1S) 1.99942 -10.25528 81 C 10 S Val( 2S) 1.20601 -0.52903 82 C 10 S Ryd( 3S) 0.00142 1.00829 83 C 10 S Ryd( 4S) 0.00001 4.10823 84 C 10 px Val( 2p) 1.22994 -0.33853 85 C 10 px Ryd( 3p) 0.00233 0.47048 86 C 10 py Val( 2p) 1.30644 -0.30699 87 C 10 py Ryd( 3p) 0.00106 0.49913 88 C 10 pz Val( 2p) 1.30962 -0.30568 89 C 10 pz Ryd( 3p) 0.00100 0.50034 90 C 10 dxy Ryd( 3d) 0.00060 2.05144 91 C 10 dxz Ryd( 3d) 0.00035 1.85371 92 C 10 dyz Ryd( 3d) 0.00049 2.01033 93 C 10 dx2y2 Ryd( 3d) 0.00074 2.01831 94 C 10 dz2 Ryd( 3d) 0.00083 2.29337 95 H 11 S Val( 1S) 0.70113 -0.07628 96 H 11 S Ryd( 2S) 0.00056 0.49631 97 H 11 px Ryd( 2p) 0.00009 2.12131 98 H 11 py Ryd( 2p) 0.00006 2.13904 99 H 11 pz Ryd( 2p) 0.00033 2.83529 100 H 12 S Val( 1S) 0.70114 -0.07628 101 H 12 S Ryd( 2S) 0.00056 0.49633 102 H 12 px Ryd( 2p) 0.00010 2.13913 103 H 12 py Ryd( 2p) 0.00029 2.72108 104 H 12 pz Ryd( 2p) 0.00009 2.23550 105 H 13 S Val( 1S) 0.70113 -0.07628 106 H 13 S Ryd( 2S) 0.00056 0.49631 107 H 13 px Ryd( 2p) 0.00025 2.47031 108 H 13 py Ryd( 2p) 0.00015 2.40685 109 H 13 pz Ryd( 2p) 0.00008 2.21852 110 C 14 S Cor( 1S) 1.99942 -10.25529 111 C 14 S Val( 2S) 1.20601 -0.52903 112 C 14 S Ryd( 3S) 0.00142 1.00830 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.26594 -0.32368 115 C 14 px Ryd( 3p) 0.00173 0.48395 116 C 14 py Val( 2p) 1.27523 -0.31986 117 C 14 py Ryd( 3p) 0.00157 0.48745 118 C 14 pz Val( 2p) 1.30482 -0.30766 119 C 14 pz Ryd( 3p) 0.00108 0.49855 120 C 14 dxy Ryd( 3d) 0.00097 1.98895 121 C 14 dxz Ryd( 3d) 0.00044 1.87984 122 C 14 dyz Ryd( 3d) 0.00050 1.95780 123 C 14 dx2y2 Ryd( 3d) 0.00034 2.10092 124 C 14 dz2 Ryd( 3d) 0.00076 2.29964 125 H 15 S Val( 1S) 0.70112 -0.07627 126 H 15 S Ryd( 2S) 0.00056 0.49630 127 H 15 px Ryd( 2p) 0.00008 2.14140 128 H 15 py Ryd( 2p) 0.00032 2.72067 129 H 15 pz Ryd( 2p) 0.00009 2.23360 130 H 16 S Val( 1S) 0.70113 -0.07627 131 H 16 S Ryd( 2S) 0.00056 0.49630 132 H 16 px Ryd( 2p) 0.00007 2.12814 133 H 16 py Ryd( 2p) 0.00007 2.13146 134 H 16 pz Ryd( 2p) 0.00034 2.83607 135 H 17 S Val( 1S) 0.70113 -0.07628 136 H 17 S Ryd( 2S) 0.00056 0.49633 137 H 17 px Ryd( 2p) 0.00032 2.71361 138 H 17 py Ryd( 2p) 0.00009 2.19609 139 H 17 pz Ryd( 2p) 0.00007 2.18599 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66712 9.99814 3.28807 0.04667 13.33288 C 2 -1.06025 1.99942 5.05200 0.00883 7.06025 H 3 0.29781 0.00000 0.70114 0.00104 0.70219 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 H 5 0.29782 0.00000 0.70113 0.00104 0.70218 C 6 -1.06025 1.99942 5.05200 0.00883 7.06025 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 H 9 0.29783 0.00000 0.70113 0.00104 0.70217 C 10 -1.06025 1.99942 5.05200 0.00883 7.06025 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 H 13 0.29783 0.00000 0.70113 0.00104 0.70217 C 14 -1.06025 1.99942 5.05200 0.00882 7.06025 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 H 17 0.29782 0.00000 0.70113 0.00104 0.70218 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 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 1 -------------------------------------------------------- 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. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.0459 -0.0001 0.0000 0.0353 -0.0001 0.0000 -0.8592 0.0012 -0.0003 0.0085 0.0065 -0.0001 -0.0917 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.0461 0.0008 -0.0355 0.0006 0.8621 -0.0158 -0.0001 0.0027 0.0021 0.0000 -0.0288 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.1358 0.0002 0.0000 -0.7849 0.0011 0.0000 -0.3272 0.0004 0.0230 0.0096 0.0554 -0.0644 -0.0262 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.1363 -0.0025 0.7875 -0.0144 0.3282 -0.0060 0.0072 0.0030 0.0174 -0.0203 -0.0082 3. (1.98030) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0009 0.0000 0.0000 -0.7806 0.0011 0.0000 -0.2776 0.0004 0.0000 0.2346 -0.0003 -0.0467 0.0395 0.0140 -0.0574 0.0359 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.7833 -0.0144 0.2786 -0.0051 -0.2353 0.0043 -0.0147 0.0124 0.0044 -0.0181 0.0113 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.5989 0.0009 0.0000 0.5425 -0.0008 0.0000 -0.2974 0.0004 -0.0701 0.0384 -0.0348 0.0069 -0.0296 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.6010 -0.0110 -0.5443 0.0100 0.2983 -0.0055 -0.0220 0.0121 -0.0109 0.0022 -0.0093 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7852 -0.0009 0.2784 0.0002 -0.2370 -0.0219 -0.0115 0.0033 0.0012 -0.0144 0.0088 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0189 -0.0068 0.0090 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6016 -0.0028 -0.5462 0.0006 0.3002 0.0218 -0.0179 0.0044 -0.0041 0.0022 -0.0082 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0142 0.0132 -0.0105 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.1373 -0.0016 0.7889 -0.0031 0.3303 0.0217 0.0063 0.0012 0.0071 -0.0167 -0.0078 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0031 -0.0187 -0.0112 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7850 0.0014 0.2803 0.0199 -0.2356 0.0092 -0.0058 0.0121 0.0011 -0.0141 0.0070 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0193 -0.0098 0.0043 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.0457 0.0037 -0.0343 0.0207 0.8643 0.0062 -0.0011 0.0030 0.0070 0.0019 -0.0192 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0006 -0.0022 -0.0219 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6021 -0.0052 -0.5465 -0.0191 0.2985 -0.0094 -0.0132 0.0125 -0.0068 0.0053 -0.0051 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0138 0.0161 -0.0058 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0474 -0.0204 -0.0358 -0.0072 0.8642 0.0038 -0.0009 -0.0038 -0.0005 -0.0013 -0.0203 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0042 0.0019 -0.0215 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.1376 0.0202 0.7896 0.0052 0.3286 -0.0071 0.0004 -0.0009 0.0147 -0.0138 -0.0048 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0063 -0.0199 -0.0069 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6033 0.0189 -0.5450 0.0088 0.2989 -0.0070 -0.0140 0.0078 -0.0114 -0.0031 -0.0058 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0174 0.0119 -0.0062 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.1356 -0.0161 0.7899 0.0121 0.3286 -0.0087 0.0081 0.0059 0.0138 -0.0110 -0.0043 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0009 -0.0210 -0.0067 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.0452 0.0159 -0.0363 -0.0142 0.8642 0.0055 0.0018 0.0063 -0.0023 -0.0007 -0.0195 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0013 0.0030 -0.0218 16. (1.98384) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7857 0.0136 0.2785 -0.0150 -0.2355 0.0085 -0.0127 0.0100 0.0067 -0.0085 0.0072 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0211 -0.0045 0.0045 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.61%)d37.38( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0873 -0.1003 0.0000 0.0599 0.0689 0.0000 -0.0044 -0.0051 0.8054 -0.4388 0.3640 0.0113 0.0029 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0590 0.0678 0.0000 0.0870 0.0999 0.0000 0.0132 0.0152 -0.0641 0.2783 0.5022 -0.8001 0.0022 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.0127 0.0000 0.0084 0.0097 0.0000 -0.1051 -0.1209 -0.0167 -0.0646 -0.0473 -0.0482 0.9823 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.4659 0.8466 -0.0186 0.2456 0.0748 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.3352 -0.0426 -0.7761 -0.5290 -0.0604 31. (0.00204) RY*( 6) P 1 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 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 -0.0002 -0.0002 0.0002 0.0002 0.0000 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0012 0.0000 0.0116 -0.9925 -0.0030 0.0144 0.0115 -0.0063 -0.1199 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0015 0.0862 -0.0625 0.0029 0.0565 -0.0123 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0012 -0.0493 0.0032 -0.0754 0.0804 -0.0098 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 -0.0010 -0.0318 -0.0008 -0.0257 0.0184 0.5989 0.0007 -0.0154 -0.0115 0.0001 0.1653 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0071 -0.9562 0.0000 -0.0008 -0.0004 -0.0510 -0.1127 0.2521 -0.0031 -0.0792 0.0237 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0009 0.0001 0.0000 -0.0029 0.0071 0.9567 0.0003 0.0398 -0.0514 0.0042 -0.2679 0.0912 -0.0184 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0015 0.0401 -0.0012 0.0308 0.0284 -0.7503 0.0017 -0.0412 -0.0317 0.0005 0.4439 40. (0.00003) RY*( 5) C 2 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 41. (0.00001) RY*( 6) C 2 s( 0.00%)p 1.00( 7.73%)d11.94( 92.27%) 42. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 43. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 44. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 45. (0.00000) RY*(10) C 2 s( 87.20%)p 0.02( 1.31%)d 0.13( 11.49%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0412 -0.0095 -0.2138 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.87( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0533 -0.0277 -0.2094 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0217 0.0632 -0.2074 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.88( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0029 -0.0968 -0.0168 -0.5468 -0.0070 -0.2281 0.0408 0.0173 0.0998 -0.1164 -0.0472 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0018 0.0001 0.0070 0.9431 -0.0013 -0.1659 0.0000 0.0031 0.2673 -0.0105 0.0089 0.1057 -0.0121 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0658 -0.0026 -0.3579 0.0066 0.8857 -0.0026 0.0086 0.1444 0.0237 0.2481 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0045 0.1185 -0.0259 0.6854 -0.0108 0.2858 0.1113 0.0464 0.2680 -0.3119 -0.1267 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 1.02%)p 7.20( 7.32%)d90.19( 91.66%) 64. (0.00001) RY*( 7) C 6 s( 5.03%)p 0.88( 4.43%)d17.98( 90.54%) 65. (0.00002) RY*( 8) C 6 s( 8.53%)p 0.57( 4.90%)d10.15( 86.57%) 66. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 67. (0.00001) RY*(10) C 6 s( 1.08%)p 6.23( 6.71%)d85.72( 92.22%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0171 0.1910 0.1036 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.86( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0395 0.2124 0.0287 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.87( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0774 0.1728 0.1079 77. (0.00006) RY*( 2) H 9 s( 3.08%)p31.48( 96.92%) 78. (0.00005) RY*( 3) H 9 s( 1.49%)p66.02( 98.51%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0167 0.5434 0.0059 0.1962 -0.0050 -0.1633 0.0837 -0.0712 -0.0254 0.1040 -0.0647 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0023 0.0001 0.0024 0.3219 -0.0067 -0.9019 0.0000 -0.0024 0.2235 -0.0131 0.0434 -0.1759 0.0058 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0018 -0.2464 -0.0006 -0.0855 -0.0068 -0.9214 0.0034 0.1773 0.0711 0.0018 -0.2158 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0258 -0.6817 0.0092 -0.2423 -0.0077 0.2049 0.2263 -0.1911 -0.0680 0.2778 -0.1737 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00002) RY*( 6) C 10 s( 4.88%)p 1.41( 6.89%)d18.08( 88.23%) 86. (0.00001) RY*( 7) C 10 s( 2.87%)p 1.76( 5.06%)d32.03( 92.07%) 87. (0.00002) RY*( 8) C 10 s( 5.83%)p 0.99( 5.77%)d15.16( 88.40%) 88. (0.00000) RY*( 9) C 10 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 89. (0.00001) RY*(10) C 10 s( 2.07%)p 2.72( 5.64%)d44.51( 92.29%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.2057 -0.0719 0.0039 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.87( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1996 -0.0205 0.0852 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.87( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1678 -0.1114 0.0831 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.87( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0128 -0.4165 0.0116 0.3782 -0.0064 -0.2095 -0.1264 0.0690 -0.0624 0.0127 -0.0541 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 -0.0048 -0.6451 -0.0052 -0.7076 0.0000 0.0072 -0.0423 0.0090 0.0201 -0.2833 0.0212 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0019 0.0002 -0.0018 -0.2408 0.0017 0.2287 0.0067 0.8981 0.0192 0.1032 -0.1259 0.0093 0.2370 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0198 0.5231 0.0179 -0.4737 -0.0098 0.2597 -0.3392 0.1859 -0.1684 0.0337 -0.1435 106. (0.00003) RY*( 5) C 14 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.65%) 107. (0.00001) RY*( 6) C 14 s( 0.04%)p99.99( 8.15%)d99.99( 91.81%) 108. (0.00001) RY*( 7) C 14 s( 3.80%)p 0.30( 1.13%)d25.04( 95.08%) 109. (0.00000) RY*( 8) C 14 s( 2.13%)p 0.58( 1.25%)d45.33( 96.62%) 110. (0.00000) RY*( 9) C 14 s( 79.81%)p 0.02( 1.21%)d 0.24( 18.98%) 111. (0.00001) RY*(10) C 14 s( 1.42%)p 4.45( 6.30%)d65.16( 92.28%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1695 -0.0914 0.1019 113. (0.00006) RY*( 2) H 15 s( 3.03%)p32.03( 96.97%) 114. (0.00005) RY*( 3) H 15 s( 1.54%)p63.84( 98.46%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1634 -0.1427 0.0207 117. (0.00006) RY*( 2) H 16 s( 2.68%)p36.33( 97.32%) 118. (0.00006) RY*( 3) H 16 s( 1.89%)p51.86( 98.11%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1068 -0.1642 0.0956 121. (0.00006) RY*( 2) H 17 s( 3.18%)p30.41( 96.82%) 122. (0.00005) RY*( 3) H 17 s( 1.39%)p71.00( 98.61%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04344) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.0459 -0.0001 0.0000 0.0353 -0.0001 0.0000 -0.8592 0.0012 -0.0003 0.0085 0.0065 -0.0001 -0.0917 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.0461 0.0008 -0.0355 0.0006 0.8621 -0.0158 -0.0001 0.0027 0.0021 0.0000 -0.0288 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.1358 0.0002 0.0000 -0.7849 0.0011 0.0000 -0.3272 0.0004 0.0230 0.0096 0.0554 -0.0644 -0.0262 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.1363 -0.0025 0.7875 -0.0144 0.3282 -0.0060 0.0072 0.0030 0.0174 -0.0203 -0.0082 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0009 0.0000 0.0000 -0.7806 0.0011 0.0000 -0.2776 0.0004 0.0000 0.2346 -0.0003 -0.0467 0.0395 0.0140 -0.0574 0.0359 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.7833 -0.0144 0.2786 -0.0051 -0.2353 0.0043 -0.0147 0.0124 0.0044 -0.0181 0.0113 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.5989 0.0009 0.0000 0.5425 -0.0008 0.0000 -0.2974 0.0004 -0.0701 0.0384 -0.0348 0.0069 -0.0296 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.6010 -0.0110 -0.5443 0.0100 0.2983 -0.0055 -0.0220 0.0121 -0.0109 0.0022 -0.0093 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7852 0.0009 -0.2784 -0.0002 0.2370 0.0219 0.0115 -0.0033 -0.0012 0.0144 -0.0088 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0189 0.0068 -0.0090 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6016 0.0028 0.5462 -0.0006 -0.3002 -0.0218 0.0179 -0.0044 0.0041 -0.0022 0.0082 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0142 -0.0132 0.0105 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.1373 0.0016 -0.7889 0.0031 -0.3303 -0.0217 -0.0063 -0.0012 -0.0071 0.0167 0.0078 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0031 0.0187 0.0112 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7850 -0.0014 -0.2803 -0.0199 0.2356 -0.0092 0.0058 -0.0121 -0.0011 0.0141 -0.0070 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0193 0.0098 -0.0043 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.0457 -0.0037 0.0343 -0.0207 -0.8643 -0.0062 0.0011 -0.0030 -0.0070 -0.0019 0.0192 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0006 0.0022 0.0219 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6021 0.0052 0.5465 0.0191 -0.2985 0.0094 0.0132 -0.0125 0.0068 -0.0053 0.0051 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0138 -0.0161 0.0058 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0474 0.0204 0.0358 0.0072 -0.8642 -0.0038 0.0009 0.0038 0.0005 0.0013 0.0203 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0042 -0.0019 0.0215 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.1376 -0.0202 -0.7896 -0.0052 -0.3286 0.0071 -0.0004 0.0009 -0.0147 0.0138 0.0048 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0063 0.0199 0.0069 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6033 -0.0189 0.5450 -0.0088 -0.2989 0.0070 0.0140 -0.0078 0.0114 0.0031 0.0058 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0174 -0.0119 0.0062 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.1356 0.0161 -0.7899 -0.0121 -0.3286 0.0087 -0.0081 -0.0059 -0.0138 0.0110 0.0043 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0009 0.0210 0.0067 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.0452 -0.0159 0.0363 0.0142 -0.8642 -0.0055 -0.0018 -0.0063 0.0023 0.0007 0.0195 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0013 -0.0030 0.0218 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7857 -0.0136 -0.2785 0.0150 0.2355 -0.0085 0.0127 -0.0100 -0.0067 0.0085 -0.0072 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0211 0.0045 -0.0045 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 73.7 199.5 72.7 199.6 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 69.3 317.7 68.3 317.7 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 67.2 80.1 66.2 80.2 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 74.4 200.0 74.9 200.9 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 176.5 32.7 177.1 17.9 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 70.1 317.4 70.6 316.5 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 175.7 35.5 174.7 32.4 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 67.9 79.8 68.4 78.8 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 70.0 318.3 70.4 319.2 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 67.9 80.6 68.5 81.5 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 176.2 44.4 176.2 59.9 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 74.4 199.2 74.9 198.2 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 32. RY*( 7) P 1 1.21 10.49 0.100 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 34. RY*( 9) P 1 1.01 10.49 0.092 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 33. RY*( 8) P 1 0.99 10.49 0.091 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 / 33. RY*( 8) P 1 0.59 10.49 0.070 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78609 125(g),126(g),127(g),132(v) 134(v),138(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78612 124(g),126(g),127(g),130(v) 137(v),135(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78613 127(g),124(g),125(g),128(v) 139(v),131(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78613 125(g),126(g),124(g),129(v) 133(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69145 126(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69145 127(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 125(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69146 126(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69146 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69146 127(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69146 124(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69146 125(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69146 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69146 125(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 124(v) 16. BD ( 1) C 14 - H 17 1.98384 -0.69146 126(v) 17. CR ( 1) P 1 2.00000 -76.49163 18. CR ( 2) P 1 1.99865 -7.46627 126(g),125(g),127(g),124(g) 19. CR ( 3) P 1 1.99983 -4.96019 20. CR ( 4) P 1 1.99983 -4.96019 21. CR ( 5) P 1 1.99983 -4.96019 22. CR ( 1) C 2 1.99942 -10.25527 32(v),46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25527 34(v),68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25527 33(v),90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25527 33(v),112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85500 27. RY*( 2) P 1 0.00546 0.85500 28. RY*( 3) P 1 0.00546 0.85499 29. RY*( 4) P 1 0.00448 0.65130 30. RY*( 5) P 1 0.00448 0.65129 31. RY*( 6) P 1 0.00204 0.50092 32. RY*( 7) P 1 0.00048 0.22993 33. RY*( 8) P 1 0.00048 0.22994 34. RY*( 9) P 1 0.00048 0.22990 35. RY*( 10) P 1 0.00000 3.25253 36. RY*( 1) C 2 0.00114 0.96569 37. RY*( 2) C 2 0.00094 0.65370 38. RY*( 3) C 2 0.00094 0.65374 39. RY*( 4) C 2 0.00016 0.83833 40. RY*( 5) C 2 0.00003 2.13129 41. RY*( 6) C 2 0.00001 1.87770 42. RY*( 7) C 2 0.00001 1.87765 43. RY*( 8) C 2 0.00000 2.05754 44. RY*( 9) C 2 0.00000 2.05747 45. RY*( 10) C 2 0.00000 3.69031 46. RY*( 1) H 3 0.00059 0.56866 47. RY*( 2) H 3 0.00007 2.06273 48. RY*( 3) H 3 0.00005 2.14036 49. RY*( 4) H 3 0.00000 2.81553 50. RY*( 1) H 4 0.00059 0.56861 51. RY*( 2) H 4 0.00007 2.06276 52. RY*( 3) H 4 0.00005 2.14038 53. RY*( 4) H 4 0.00000 2.81556 54. RY*( 1) H 5 0.00059 0.56860 55. RY*( 2) H 5 0.00007 2.06274 56. RY*( 3) H 5 0.00005 2.14038 57. RY*( 4) H 5 0.00000 2.81555 58. RY*( 1) C 6 0.00114 0.96564 59. RY*( 2) C 6 0.00094 0.65348 60. RY*( 3) C 6 0.00094 0.65369 61. RY*( 4) C 6 0.00016 0.83838 62. RY*( 5) C 6 0.00001 4.05532 63. RY*( 6) C 6 0.00001 1.86095 64. RY*( 7) C 6 0.00001 1.74211 65. RY*( 8) C 6 0.00002 1.82680 66. RY*( 9) C 6 0.00000 2.05746 67. RY*( 10) C 6 0.00001 2.14952 68. RY*( 1) H 7 0.00059 0.56869 69. RY*( 2) H 7 0.00007 2.06270 70. RY*( 3) H 7 0.00005 2.14036 71. RY*( 4) H 7 0.00000 2.81552 72. RY*( 1) H 8 0.00059 0.56862 73. RY*( 2) H 8 0.00007 2.06272 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81556 76. RY*( 1) H 9 0.00059 0.56863 77. RY*( 2) H 9 0.00006 2.08805 78. RY*( 3) H 9 0.00005 2.11504 79. RY*( 4) H 9 0.00000 2.81554 80. RY*( 1) C 10 0.00114 0.96566 81. RY*( 2) C 10 0.00094 0.65350 82. RY*( 3) C 10 0.00094 0.65368 83. RY*( 4) C 10 0.00016 0.83835 84. RY*( 5) C 10 0.00001 4.05534 85. RY*( 6) C 10 0.00002 1.86057 86. RY*( 7) C 10 0.00001 1.74338 87. RY*( 8) C 10 0.00002 1.82870 88. RY*( 9) C 10 0.00000 2.05747 89. RY*( 10) C 10 0.00001 2.14671 90. RY*( 1) H 11 0.00059 0.56866 91. RY*( 2) H 11 0.00007 2.06268 92. RY*( 3) H 11 0.00005 2.14035 93. RY*( 4) H 11 0.00000 2.81552 94. RY*( 1) H 12 0.00059 0.56869 95. RY*( 2) H 12 0.00007 2.06271 96. RY*( 3) H 12 0.00005 2.14037 97. RY*( 4) H 12 0.00000 2.81554 98. RY*( 1) H 13 0.00059 0.56865 99. RY*( 2) H 13 0.00007 2.06270 100. RY*( 3) H 13 0.00005 2.14036 101. RY*( 4) H 13 0.00000 2.81555 102. RY*( 1) C 14 0.00114 0.96568 103. RY*( 2) C 14 0.00094 0.65358 104. RY*( 3) C 14 0.00094 0.65381 105. RY*( 4) C 14 0.00016 0.83835 106. RY*( 5) C 14 0.00003 2.13148 107. RY*( 6) C 14 0.00001 1.96236 108. RY*( 7) C 14 0.00001 1.88168 109. RY*( 8) C 14 0.00000 1.96854 110. RY*( 9) C 14 0.00000 3.53863 111. RY*( 10) C 14 0.00001 2.20924 112. RY*( 1) H 15 0.00059 0.56860 113. RY*( 2) H 15 0.00006 2.08890 114. RY*( 3) H 15 0.00005 2.11419 115. RY*( 4) H 15 0.00000 2.81554 116. RY*( 1) H 16 0.00059 0.56861 117. RY*( 2) H 16 0.00006 2.09485 118. RY*( 3) H 16 0.00006 2.10824 119. RY*( 4) H 16 0.00000 2.81554 120. RY*( 1) H 17 0.00059 0.56866 121. RY*( 2) H 17 0.00006 2.08629 122. RY*( 3) H 17 0.00005 2.11679 123. RY*( 4) H 17 0.00000 2.81555 124. BD*( 1) P 1 - C 2 0.04344 0.03226 125. BD*( 1) P 1 - C 6 0.04345 0.03227 126. BD*( 1) P 1 - C 10 0.04345 0.03228 127. BD*( 1) P 1 - C 14 0.04345 0.03227 128. BD*( 1) C 2 - H 3 0.00439 0.27753 129. BD*( 1) C 2 - H 4 0.00439 0.27755 130. BD*( 1) C 2 - H 5 0.00439 0.27755 131. BD*( 1) C 6 - H 7 0.00439 0.27753 132. BD*( 1) C 6 - H 8 0.00439 0.27755 133. BD*( 1) C 6 - H 9 0.00439 0.27754 134. BD*( 1) C 10 - H 11 0.00439 0.27753 135. BD*( 1) C 10 - H 12 0.00439 0.27754 136. BD*( 1) C 10 - H 13 0.00439 0.27754 137. BD*( 1) C 14 - H 15 0.00439 0.27754 138. BD*( 1) C 14 - H 16 0.00439 0.27755 139. BD*( 1) C 14 - H 17 0.00439 0.27753 ------------------------------- 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| IMPERIAL COLLEGE-CHWS-276|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|MWT12| 09-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||MW T P(CH3)4+ NBO||1,1|P,0,-0.000022,-0.000027,-0.00009|C,0,0.098232,0.07 2764,1.812222|H,0,1.089094,0.419355,2.117949|H,0,-0.655797,0.7637,2.19 8783|H,0,-0.078105,-0.919922,2.235149|C,0,0.292886,1.654927,-0.689091| H,0,1.284266,2.010534,-0.395657|H,0,0.235653,1.619746,-1.780356|H,0,-0 .460967,2.353001,-0.315211|C,0,-1.649444,-0.578495,-0.494178|H,0,-1.71 696,-0.624951,-1.584446|H,0,-1.833476,-1.574754,-0.083114|H,0,-2.41299 4,0.108213,-0.118933|C,0,1.258343,-1.149168,-0.628849|H,0,1.089039,-2. 148265,-0.21832|H,0,1.205852,-1.198768,-1.719796|H,0,2.254626,-0.80764 6,-0.335309||Version=EM64W-G09RevD.01|State=1-A|HF=-500.82699|RMSD=3.2 57e-009|Dipole=-0.0000025,-0.0000364,-0.0001454|Quadrupole=0.0004927,0 .0002128,-0.0007055,-0.0002745,0.0000462,-0.0001646|PG=C01 [X(C4H12P1) ]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:32:36 2015.