Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106059/Gau-16792.inp" -scrdir="/home/scan-user-1/run/106059/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16793. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813887.cx1b/rwf --------------------------------------------------- # 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; ------------------------ PMe4 population analysis ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.0487 1.0487 1.0487 H 1.6834 1.6834 0.4246 H 0.4246 1.6834 1.6834 H 1.6834 0.4246 1.6834 C -1.0487 -1.0487 1.0487 H -1.6834 -0.4246 1.6834 H -1.6834 -1.6834 0.4246 H -0.4246 -1.6834 1.6834 C 1.0487 -1.0487 -1.0487 H 0.4246 -1.6834 -1.6834 H 1.6834 -0.4246 -1.6834 H 1.6834 -1.6834 -0.4246 C -1.0487 1.0487 -1.0487 H -1.6834 1.6834 -0.4246 H -0.4246 1.6834 -1.6834 H -1.6834 0.4246 -1.6834 P 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048700 1.048700 1.048700 2 1 0 1.683400 1.683400 0.424600 3 1 0 0.424600 1.683400 1.683400 4 1 0 1.683400 0.424600 1.683400 5 6 0 -1.048700 -1.048700 1.048700 6 1 0 -1.683400 -0.424600 1.683400 7 1 0 -1.683400 -1.683400 0.424600 8 1 0 -0.424600 -1.683400 1.683400 9 6 0 1.048700 -1.048700 -1.048700 10 1 0 0.424600 -1.683400 -1.683400 11 1 0 1.683400 -0.424600 -1.683400 12 1 0 1.683400 -1.683400 -0.424600 13 6 0 -1.048700 1.048700 -1.048700 14 1 0 -1.683400 1.683400 -0.424600 15 1 0 -0.424600 1.683400 -1.683400 16 1 0 -1.683400 0.424600 -1.683400 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093247 0.000000 3 H 1.093247 1.780212 0.000000 4 H 1.093247 1.780212 1.780212 0.000000 5 C 2.966172 3.913853 3.168253 3.168253 0.000000 6 H 3.168253 4.166964 2.981162 3.472245 1.093247 7 H 3.913853 4.761375 4.166964 4.166964 1.093247 8 H 3.168253 4.166964 3.472245 2.981162 1.093247 9 C 2.966172 3.168253 3.913853 3.168253 2.966172 10 H 3.913853 4.166964 4.761375 4.166964 3.168253 11 H 3.168253 2.981162 4.166964 3.472245 3.913853 12 H 3.168253 3.472245 4.166964 2.981162 3.168253 13 C 2.966172 3.168253 3.168253 3.913853 2.966172 14 H 3.168253 3.472245 2.981162 4.166964 3.168253 15 H 3.168253 2.981162 3.472245 4.166964 3.913853 16 H 3.913853 4.166964 4.166964 4.761375 3.168253 17 P 1.816402 2.418255 2.418255 2.418255 1.816402 6 7 8 9 10 6 H 0.000000 7 H 1.780212 0.000000 8 H 1.780212 1.780212 0.000000 9 C 3.913853 3.168253 3.168253 0.000000 10 H 4.166964 2.981162 3.472245 1.093247 0.000000 11 H 4.761375 4.166964 4.166964 1.093247 1.780212 12 H 4.166964 3.472245 2.981162 1.093247 1.780212 13 C 3.168253 3.168253 3.913853 2.966172 3.168253 14 H 2.981162 3.472245 4.166964 3.913853 4.166964 15 H 4.166964 4.166964 4.761375 3.168253 3.472245 16 H 3.472245 2.981162 4.166964 3.168253 2.981162 17 P 2.418255 2.418255 2.418255 1.816402 2.418255 11 12 13 14 15 11 H 0.000000 12 H 1.780212 0.000000 13 C 3.168253 3.913853 0.000000 14 H 4.166964 4.761375 1.093247 0.000000 15 H 2.981162 4.166964 1.093247 1.780212 0.000000 16 H 3.472245 4.166964 1.093247 1.780212 1.780212 17 P 2.418255 2.418255 1.816402 2.418255 2.418255 16 17 16 H 0.000000 17 P 2.418255 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048700 1.048700 1.048700 2 1 0 1.683400 1.683400 0.424600 3 1 0 0.424600 1.683400 1.683400 4 1 0 1.683400 0.424600 1.683400 5 6 0 -1.048700 -1.048700 1.048700 6 1 0 -1.683400 -0.424600 1.683400 7 1 0 -1.683400 -1.683400 0.424600 8 1 0 -0.424600 -1.683400 1.683400 9 6 0 1.048700 -1.048700 -1.048700 10 1 0 0.424600 -1.683400 -1.683400 11 1 0 1.683400 -0.424600 -1.683400 12 1 0 1.683400 -1.683400 -0.424600 13 6 0 -1.048700 1.048700 -1.048700 14 1 0 -1.683400 1.683400 -0.424600 15 1 0 -0.424600 1.683400 -1.683400 16 1 0 -1.683400 0.424600 -1.683400 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090169 3.3090169 3.3090169 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6818304966 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827172300 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34280 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80822 -4.96977 -4.96977 -4.96977 -0.99277 Alpha occ. eigenvalues -- -0.89087 -0.89087 -0.89087 -0.73301 -0.63377 Alpha occ. eigenvalues -- -0.63377 -0.63377 -0.60228 -0.60228 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11008 -0.11008 -0.11008 -0.10155 -0.05099 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02559 0.02559 Alpha virt. eigenvalues -- 0.02559 0.19724 0.19724 0.19724 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29671 0.43577 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46735 0.46735 0.46735 0.47399 0.56970 Alpha virt. eigenvalues -- 0.56970 0.57689 0.57689 0.57689 0.68548 Alpha virt. eigenvalues -- 0.68548 0.68548 0.69740 0.69740 0.69740 Alpha virt. eigenvalues -- 0.71109 0.71620 0.71620 0.71620 0.74111 Alpha virt. eigenvalues -- 0.74111 0.81619 0.81619 0.81619 1.09576 Alpha virt. eigenvalues -- 1.09576 1.09576 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23829 1.30725 1.30725 1.50575 1.50575 Alpha virt. eigenvalues -- 1.50575 1.75111 1.85231 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93278 1.93278 1.93278 1.96542 Alpha virt. eigenvalues -- 1.96542 1.96542 2.14688 2.14688 2.14688 Alpha virt. eigenvalues -- 2.19116 2.19116 2.19116 2.19418 2.19418 Alpha virt. eigenvalues -- 2.41964 2.47508 2.47508 2.47508 2.61145 Alpha virt. eigenvalues -- 2.61145 2.65376 2.65376 2.65376 2.67396 Alpha virt. eigenvalues -- 2.67396 2.67396 2.95842 3.00669 3.00669 Alpha virt. eigenvalues -- 3.00669 3.22467 3.22467 3.22467 3.24341 Alpha virt. eigenvalues -- 3.24341 3.25164 3.25164 3.25164 3.34988 Alpha virt. eigenvalues -- 4.26249 4.27345 4.27345 4.27345 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34280 -10.37612 -10.37612 -10.37612 -10.37611 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 19 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 20 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 30 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 -0.00001 -0.00009 0.00006 0.00008 61 9 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 62 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 63 2PX -0.00005 -0.00016 0.00011 0.00011 -0.00011 64 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 65 2PZ 0.00005 0.00011 -0.00011 -0.00016 0.00011 66 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 67 3PX 0.00004 0.00047 -0.00027 -0.00027 0.00135 68 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00135 69 3PZ -0.00004 -0.00027 0.00027 0.00047 -0.00135 70 4XX -0.00004 -0.00447 0.00453 0.00453 -0.00452 71 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 72 4ZZ -0.00004 -0.00453 0.00453 0.00447 -0.00452 73 4XY 0.00008 0.00005 -0.00005 -0.00008 0.00012 74 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 75 4YZ -0.00008 -0.00008 0.00005 0.00005 -0.00012 76 10 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 77 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 78 3PX -0.00001 -0.00010 0.00007 0.00007 -0.00009 79 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 80 3PZ -0.00003 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0.34136 39 3PZ 0.34136 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51539 47 2S 0.27856 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51539 52 2S 0.27856 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51539 57 2S 0.27856 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71157 64 2PY 0.71157 65 2PZ 0.71157 66 3S 0.69076 67 3PX 0.34136 68 3PY 0.34136 69 3PZ 0.34136 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51539 77 2S 0.27856 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51539 82 2S 0.27856 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51539 87 2S 0.27856 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71157 94 2PY 0.71157 95 2PZ 0.71157 96 3S 0.69076 97 3PX 0.34136 98 3PY 0.34136 99 3PZ 0.34136 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51539 107 2S 0.27856 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51539 112 2S 0.27856 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51539 117 2S 0.27856 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21037 127 3PX 0.79629 128 3PY 0.79629 129 3PZ 0.79629 130 4S 0.15002 131 4PX 0.13227 132 4PY 0.13227 133 4PZ 0.13227 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05763 138 5XZ 0.05763 139 5YZ 0.05763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135489 0.377522 0.377522 0.377522 -0.032262 -0.001796 2 H 0.377522 0.484063 -0.016359 -0.016359 0.001669 0.000006 3 H 0.377522 -0.016359 0.484063 -0.016359 -0.001796 0.000786 4 H 0.377522 -0.016359 -0.016359 0.484063 -0.001796 -0.000137 5 C -0.032262 0.001669 -0.001796 -0.001796 5.135489 0.377522 6 H -0.001796 0.000006 0.000786 -0.000137 0.377522 0.484063 7 H 0.001669 -0.000029 0.000006 0.000006 0.377522 -0.016359 8 H -0.001796 0.000006 -0.000137 0.000786 0.377522 -0.016359 9 C -0.032262 -0.001796 0.001669 -0.001796 -0.032262 0.001669 10 H 0.001669 0.000006 -0.000029 0.000006 -0.001796 0.000006 11 H -0.001796 0.000786 0.000006 -0.000137 0.001669 -0.000029 12 H -0.001796 -0.000137 0.000006 0.000786 -0.001796 0.000006 13 C -0.032262 -0.001796 -0.001796 0.001669 -0.032262 -0.001796 14 H -0.001796 -0.000137 0.000786 0.000006 -0.001796 0.000786 15 H -0.001796 0.000786 -0.000137 0.000006 0.001669 0.000006 16 H 0.001669 0.000006 0.000006 -0.000029 -0.001796 -0.000137 17 P 0.345250 -0.021462 -0.021462 -0.021462 0.345250 -0.021462 7 8 9 10 11 12 1 C 0.001669 -0.001796 -0.032262 0.001669 -0.001796 -0.001796 2 H -0.000029 0.000006 -0.001796 0.000006 0.000786 -0.000137 3 H 0.000006 -0.000137 0.001669 -0.000029 0.000006 0.000006 4 H 0.000006 0.000786 -0.001796 0.000006 -0.000137 0.000786 5 C 0.377522 0.377522 -0.032262 -0.001796 0.001669 -0.001796 6 H -0.016359 -0.016359 0.001669 0.000006 -0.000029 0.000006 7 H 0.484063 -0.016359 -0.001796 0.000786 0.000006 -0.000137 8 H -0.016359 0.484063 -0.001796 -0.000137 0.000006 0.000786 9 C -0.001796 -0.001796 5.135489 0.377522 0.377522 0.377522 10 H 0.000786 -0.000137 0.377522 0.484063 -0.016359 -0.016359 11 H 0.000006 0.000006 0.377522 -0.016359 0.484063 -0.016359 12 H -0.000137 0.000786 0.377522 -0.016359 -0.016359 0.484063 13 C -0.001796 0.001669 -0.032262 -0.001796 -0.001796 0.001669 14 H -0.000137 0.000006 0.001669 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001796 -0.000137 0.000786 0.000006 16 H 0.000786 0.000006 -0.001796 0.000786 -0.000137 0.000006 17 P -0.021462 -0.021462 0.345250 -0.021462 -0.021462 -0.021462 13 14 15 16 17 1 C -0.032262 -0.001796 -0.001796 0.001669 0.345250 2 H -0.001796 -0.000137 0.000786 0.000006 -0.021462 3 H -0.001796 0.000786 -0.000137 0.000006 -0.021462 4 H 0.001669 0.000006 0.000006 -0.000029 -0.021462 5 C -0.032262 -0.001796 0.001669 -0.001796 0.345250 6 H -0.001796 0.000786 0.000006 -0.000137 -0.021462 7 H -0.001796 -0.000137 0.000006 0.000786 -0.021462 8 H 0.001669 0.000006 -0.000029 0.000006 -0.021462 9 C -0.032262 0.001669 -0.001796 -0.001796 0.345250 10 H -0.001796 0.000006 -0.000137 0.000786 -0.021462 11 H -0.001796 0.000006 0.000786 -0.000137 -0.021462 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021462 13 C 5.135489 0.377522 0.377522 0.377522 0.345250 14 H 0.377522 0.484063 -0.016359 -0.016359 -0.021462 15 H 0.377522 -0.016359 0.484063 -0.016359 -0.021462 16 H 0.377522 -0.016359 -0.016359 0.484063 -0.021462 17 P 0.345250 -0.021462 -0.021462 -0.021462 13.152281 Mulliken charges: 1 1 C -0.510748 2 H 0.193228 3 H 0.193228 4 H 0.193228 5 C -0.510748 6 H 0.193228 7 H 0.193228 8 H 0.193228 9 C -0.510748 10 H 0.193228 11 H 0.193228 12 H 0.193228 13 C -0.510748 14 H 0.193228 15 H 0.193228 16 H 0.193228 17 P 0.724259 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068935 5 C 0.068935 9 C 0.068935 13 C 0.068935 17 P 0.724259 Electronic spatial extent (au): = 603.1016 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2634 YY= -31.2634 ZZ= -31.2634 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8463 YYYY= -246.8463 ZZZZ= -246.8463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3968 XXZZ= -74.3968 YYZZ= -74.3968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626818304966D+02 E-N=-1.693581359524D+03 KE= 4.978547870010D+02 Symmetry A KE= 2.853339694479D+02 Symmetry B1 KE= 7.084027251771D+01 Symmetry B2 KE= 7.084027251771D+01 Symmetry B3 KE= 7.084027251771D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342803 106.043706 2 (T2)--O -10.376119 15.881638 3 (T2)--O -10.376119 15.881638 4 (T2)--O -10.376119 15.881638 5 (A1)--O -10.376114 15.882446 6 (A1)--O -6.808225 15.682445 7 (T2)--O -4.969768 14.704864 8 (T2)--O -4.969768 14.704864 9 (T2)--O -4.969768 14.704864 10 (A1)--O -0.992769 1.499334 11 (T2)--O -0.890871 1.374192 12 (T2)--O -0.890871 1.374192 13 (T2)--O -0.890871 1.374192 14 (A1)--O -0.733012 1.627689 15 (T2)--O -0.633773 1.029738 16 (T2)--O -0.633773 1.029738 17 (T2)--O -0.633773 1.029738 18 (E)--O -0.602283 0.965682 19 (E)--O -0.602283 0.965682 20 (T1)--O -0.578780 1.048187 21 (T1)--O -0.578780 1.048187 22 (T1)--O -0.578780 1.048187 23 (T2)--O -0.539284 1.381517 24 (T2)--O -0.539284 1.381517 25 (T2)--O -0.539284 1.381517 26 (T2)--V -0.110079 1.504220 27 (T2)--V -0.110079 1.504220 28 (T2)--V -0.110079 1.504220 29 (A1)--V -0.101548 0.893035 30 (A1)--V -0.050988 2.726360 31 (E)--V -0.041280 0.829310 32 (E)--V -0.041280 0.829310 33 (T2)--V -0.038255 0.862811 34 (T2)--V -0.038255 0.862811 35 (T2)--V -0.038255 0.862811 36 (T2)--V 0.006370 1.143430 37 (T2)--V 0.006370 1.143430 38 (T2)--V 0.006370 1.143430 39 (T1)--V 0.025586 1.012180 40 (T1)--V 0.025586 1.012180 41 (T1)--V 0.025586 1.012180 42 (T2)--V 0.197239 1.952185 43 (T2)--V 0.197239 1.952185 44 (T2)--V 0.197239 1.952185 45 (E)--V 0.247574 1.735049 46 (E)--V 0.247574 1.735049 47 (A1)--V 0.296711 1.650450 48 (T2)--V 0.435766 1.925297 49 (T2)--V 0.435766 1.925297 50 (T2)--V 0.435766 1.925297 51 (T2)--V 0.467352 1.878242 52 (T2)--V 0.467352 1.878242 53 (T2)--V 0.467352 1.878242 54 (A1)--V 0.473991 1.859675 55 (E)--V 0.569705 1.890928 56 (E)--V 0.569705 1.890928 57 (T1)--V 0.576893 1.779453 58 (T1)--V 0.576893 1.779453 59 (T1)--V 0.576893 1.779453 60 (T2)--V 0.685480 2.265045 61 (T2)--V 0.685480 2.265045 62 (T2)--V 0.685480 2.265045 63 (T1)--V 0.697398 2.477551 64 (T1)--V 0.697398 2.477551 65 (T1)--V 0.697398 2.477551 66 (A1)--V 0.711092 2.552148 67 (T2)--V 0.716202 2.657928 68 (T2)--V 0.716202 2.657928 69 (T2)--V 0.716202 2.657928 70 (E)--V 0.741112 2.422253 71 (E)--V 0.741112 2.422253 72 (T2)--V 0.816192 2.752745 73 (T2)--V 0.816192 2.752745 74 (T2)--V 0.816192 2.752745 75 (T2)--V 1.095757 2.254760 76 (T2)--V 1.095757 2.254760 77 (T2)--V 1.095757 2.254760 78 (T1)--V 1.228250 2.454564 79 (T1)--V 1.228250 2.454564 80 (T1)--V 1.228250 2.454564 81 (A1)--V 1.238291 2.314805 82 (E)--V 1.307250 2.554064 83 (E)--V 1.307250 2.554064 84 (T2)--V 1.505750 2.729362 85 (T2)--V 1.505750 2.729362 86 (T2)--V 1.505750 2.729362 87 (A1)--V 1.751113 3.728183 88 (T1)--V 1.852313 2.841555 89 (T1)--V 1.852313 2.841555 90 (T1)--V 1.852313 2.841555 91 (A2)--V 1.853292 2.835633 92 (E)--V 1.874343 3.113415 93 (E)--V 1.874343 3.113415 94 (T2)--V 1.880087 3.197221 95 (T2)--V 1.880087 3.197221 96 (T2)--V 1.880087 3.197221 97 (T1)--V 1.932780 3.277270 98 (T1)--V 1.932780 3.277270 99 (T1)--V 1.932780 3.277270 100 (T2)--V 1.965420 3.591677 101 (T2)--V 1.965420 3.591677 102 (T2)--V 1.965420 3.591677 103 (T1)--V 2.146878 3.208724 104 (T1)--V 2.146878 3.208724 105 (T1)--V 2.146878 3.208724 106 (T2)--V 2.191159 3.328070 107 (T2)--V 2.191159 3.328070 108 (T2)--V 2.191159 3.328070 109 (E)--V 2.194184 3.379380 110 (E)--V 2.194184 3.379380 111 (A1)--V 2.419636 3.507187 112 (T2)--V 2.475082 3.540452 113 (T2)--V 2.475082 3.540452 114 (T2)--V 2.475082 3.540452 115 (E)--V 2.611447 3.784060 116 (E)--V 2.611447 3.784060 117 (T1)--V 2.653757 3.780703 118 (T1)--V 2.653757 3.780703 119 (T1)--V 2.653757 3.780703 120 (T2)--V 2.673959 3.825485 121 (T2)--V 2.673959 3.825485 122 (T2)--V 2.673959 3.825485 123 (A1)--V 2.958422 5.191446 124 (T2)--V 3.006688 4.926012 125 (T2)--V 3.006688 4.926012 126 (T2)--V 3.006688 4.926012 127 (T2)--V 3.224668 5.073538 128 (T2)--V 3.224668 5.073538 129 (T2)--V 3.224668 5.073538 130 (E)--V 3.243411 5.076390 131 (E)--V 3.243411 5.076390 132 (T1)--V 3.251644 5.055522 133 (T1)--V 3.251644 5.055522 134 (T1)--V 3.251644 5.055522 135 (A1)--V 3.349878 10.516595 136 (A1)--V 4.262488 9.986698 137 (T2)--V 4.273450 10.005137 138 (T2)--V 4.273450 10.005137 139 (T2)--V 4.273450 10.005137 Total kinetic energy from orbitals= 4.978547870010D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: PMe4 population analysis Storage needed: 58986 in NPA, 78009 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20595 -0.52897 3 C 1 S Ryd( 3S) 0.00142 1.00829 4 C 1 S Ryd( 4S) 0.00001 4.10826 5 C 1 px Val( 2p) 1.28198 -0.31705 6 C 1 px Ryd( 3p) 0.00146 0.48997 7 C 1 py Val( 2p) 1.28198 -0.31705 8 C 1 py Ryd( 3p) 0.00146 0.48997 9 C 1 pz Val( 2p) 1.28198 -0.31705 10 C 1 pz Ryd( 3p) 0.00146 0.48997 11 C 1 dxy Ryd( 3d) 0.00094 2.23943 12 C 1 dxz Ryd( 3d) 0.00094 2.23943 13 C 1 dyz Ryd( 3d) 0.00094 2.23943 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75467 15 C 1 dz2 Ryd( 3d) 0.00010 1.75467 16 H 2 S Val( 1S) 0.70114 -0.07621 17 H 2 S Ryd( 2S) 0.00056 0.49626 18 H 2 px Ryd( 2p) 0.00017 2.37140 19 H 2 py Ryd( 2p) 0.00017 2.37140 20 H 2 pz Ryd( 2p) 0.00014 2.35321 21 H 3 S Val( 1S) 0.70114 -0.07621 22 H 3 S Ryd( 2S) 0.00056 0.49626 23 H 3 px Ryd( 2p) 0.00014 2.35321 24 H 3 py Ryd( 2p) 0.00017 2.37140 25 H 3 pz Ryd( 2p) 0.00017 2.37140 26 H 4 S Val( 1S) 0.70114 -0.07621 27 H 4 S Ryd( 2S) 0.00056 0.49626 28 H 4 px Ryd( 2p) 0.00017 2.37140 29 H 4 py Ryd( 2p) 0.00014 2.35321 30 H 4 pz Ryd( 2p) 0.00017 2.37140 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20595 -0.52897 33 C 5 S Ryd( 3S) 0.00142 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10826 35 C 5 px Val( 2p) 1.28198 -0.31705 36 C 5 px Ryd( 3p) 0.00146 0.48997 37 C 5 py Val( 2p) 1.28198 -0.31705 38 C 5 py Ryd( 3p) 0.00146 0.48997 39 C 5 pz Val( 2p) 1.28198 -0.31705 40 C 5 pz Ryd( 3p) 0.00146 0.48997 41 C 5 dxy Ryd( 3d) 0.00094 2.23943 42 C 5 dxz Ryd( 3d) 0.00094 2.23943 43 C 5 dyz Ryd( 3d) 0.00094 2.23943 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75467 45 C 5 dz2 Ryd( 3d) 0.00010 1.75467 46 H 6 S Val( 1S) 0.70114 -0.07621 47 H 6 S Ryd( 2S) 0.00056 0.49626 48 H 6 px Ryd( 2p) 0.00017 2.37140 49 H 6 py Ryd( 2p) 0.00014 2.35321 50 H 6 pz Ryd( 2p) 0.00017 2.37140 51 H 7 S Val( 1S) 0.70114 -0.07621 52 H 7 S Ryd( 2S) 0.00056 0.49626 53 H 7 px Ryd( 2p) 0.00017 2.37140 54 H 7 py Ryd( 2p) 0.00017 2.37140 55 H 7 pz Ryd( 2p) 0.00014 2.35321 56 H 8 S Val( 1S) 0.70114 -0.07621 57 H 8 S Ryd( 2S) 0.00056 0.49626 58 H 8 px Ryd( 2p) 0.00014 2.35321 59 H 8 py Ryd( 2p) 0.00017 2.37140 60 H 8 pz Ryd( 2p) 0.00017 2.37140 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20595 -0.52897 63 C 9 S Ryd( 3S) 0.00142 1.00829 64 C 9 S Ryd( 4S) 0.00001 4.10826 65 C 9 px Val( 2p) 1.28198 -0.31705 66 C 9 px Ryd( 3p) 0.00146 0.48997 67 C 9 py Val( 2p) 1.28198 -0.31705 68 C 9 py Ryd( 3p) 0.00146 0.48997 69 C 9 pz Val( 2p) 1.28198 -0.31705 70 C 9 pz Ryd( 3p) 0.00146 0.48997 71 C 9 dxy Ryd( 3d) 0.00094 2.23943 72 C 9 dxz Ryd( 3d) 0.00094 2.23943 73 C 9 dyz Ryd( 3d) 0.00094 2.23943 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75467 75 C 9 dz2 Ryd( 3d) 0.00010 1.75467 76 H 10 S Val( 1S) 0.70114 -0.07621 77 H 10 S Ryd( 2S) 0.00056 0.49626 78 H 10 px Ryd( 2p) 0.00014 2.35321 79 H 10 py Ryd( 2p) 0.00017 2.37140 80 H 10 pz Ryd( 2p) 0.00017 2.37140 81 H 11 S Val( 1S) 0.70114 -0.07621 82 H 11 S Ryd( 2S) 0.00056 0.49626 83 H 11 px Ryd( 2p) 0.00017 2.37140 84 H 11 py Ryd( 2p) 0.00014 2.35321 85 H 11 pz Ryd( 2p) 0.00017 2.37140 86 H 12 S Val( 1S) 0.70114 -0.07621 87 H 12 S Ryd( 2S) 0.00056 0.49626 88 H 12 px Ryd( 2p) 0.00017 2.37140 89 H 12 py Ryd( 2p) 0.00017 2.37140 90 H 12 pz Ryd( 2p) 0.00014 2.35321 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20595 -0.52897 93 C 13 S Ryd( 3S) 0.00142 1.00829 94 C 13 S Ryd( 4S) 0.00001 4.10826 95 C 13 px Val( 2p) 1.28198 -0.31705 96 C 13 px Ryd( 3p) 0.00146 0.48997 97 C 13 py Val( 2p) 1.28198 -0.31705 98 C 13 py Ryd( 3p) 0.00146 0.48997 99 C 13 pz Val( 2p) 1.28198 -0.31705 100 C 13 pz Ryd( 3p) 0.00146 0.48997 101 C 13 dxy Ryd( 3d) 0.00094 2.23943 102 C 13 dxz Ryd( 3d) 0.00094 2.23943 103 C 13 dyz Ryd( 3d) 0.00094 2.23943 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75467 105 C 13 dz2 Ryd( 3d) 0.00010 1.75467 106 H 14 S Val( 1S) 0.70114 -0.07621 107 H 14 S Ryd( 2S) 0.00056 0.49626 108 H 14 px Ryd( 2p) 0.00017 2.37140 109 H 14 py Ryd( 2p) 0.00017 2.37140 110 H 14 pz Ryd( 2p) 0.00014 2.35321 111 H 15 S Val( 1S) 0.70114 -0.07621 112 H 15 S Ryd( 2S) 0.00056 0.49626 113 H 15 px Ryd( 2p) 0.00014 2.35321 114 H 15 py Ryd( 2p) 0.00017 2.37140 115 H 15 pz Ryd( 2p) 0.00017 2.37140 116 H 16 S Val( 1S) 0.70114 -0.07621 117 H 16 S Ryd( 2S) 0.00056 0.49626 118 H 16 px Ryd( 2p) 0.00017 2.37140 119 H 16 py Ryd( 2p) 0.00014 2.35321 120 H 16 pz Ryd( 2p) 0.00017 2.37140 121 P 17 S Cor( 1S) 2.00000 -76.49162 122 P 17 S Cor( 2S) 1.99865 -7.46646 123 P 17 S Val( 3S) 1.03689 -0.56885 124 P 17 S Ryd( 4S) 0.00204 0.50109 125 P 17 S Ryd( 5S) 0.00000 3.25270 126 P 17 px Cor( 2p) 1.99983 -4.96014 127 P 17 px Val( 3p) 0.75053 -0.24748 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96014 130 P 17 py Val( 3p) 0.75053 -0.24748 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96014 133 P 17 pz Val( 3p) 0.75053 -0.24748 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01133 0.87836 136 P 17 dxz Ryd( 3d) 0.01133 0.87836 137 P 17 dyz Ryd( 3d) 0.01133 0.87836 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65134 139 P 17 dz2 Ryd( 3d) 0.00449 0.65134 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 -1.06014 1.99942 5.05190 0.00882 7.06014 H 2 0.29782 0.00000 0.70114 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06014 1.99942 5.05190 0.00882 7.06014 H 6 0.29782 0.00000 0.70114 0.00104 0.70218 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 C 9 -1.06014 1.99942 5.05190 0.00882 7.06014 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06014 1.99942 5.05190 0.00882 7.06014 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66673 9.99814 3.28847 0.04666 13.33327 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90551 ( 99.8110% of 50) Natural Rydberg Basis 0.09449 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- 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 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72738 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05032 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) 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 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98385) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98385) 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 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98385) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98385) 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 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98385) 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 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) 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 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 15. (1.98385) 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 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1434 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0021 -0.1434 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1671 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 -0.0989 -0.0989 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1671 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 95.43%) 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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1434 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0021 -0.1434 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1671 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.88( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1671 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1434 -0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0021 0.1434 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1671 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1671 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 95.43%) 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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1434 0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0021 0.1434 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1671 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.88( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0989 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1671 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.44( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.44( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.44( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) 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 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 138. (0.00439) 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 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 45.5 126.0 46.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 224.5 126.0 223.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - 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 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98385 -0.69149 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69149 135(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69149 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78613 131(g),135(g),139(g),129(v) 132(v),138(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69149 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69149 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69149 139(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78613 127(g),135(g),139(g),124(v) 133(v),137(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69149 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69149 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78613 127(g),131(g),139(g),125(v) 128(v),136(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69149 135(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69149 131(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69149 127(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78613 127(g),131(g),135(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49161 22. CR ( 2) P 17 1.99865 -7.46621 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96015 24. CR ( 4) P 17 1.99983 -4.96015 25. CR ( 5) P 17 1.99983 -4.96015 26. RY*( 1) C 1 0.00114 0.96570 27. RY*( 2) C 1 0.00094 0.65363 28. RY*( 3) C 1 0.00094 0.65363 29. RY*( 4) C 1 0.00016 0.83829 30. RY*( 5) C 1 0.00001 4.05538 31. RY*( 6) C 1 0.00001 2.03313 32. RY*( 7) C 1 0.00001 2.04860 33. RY*( 8) C 1 0.00001 2.05977 34. RY*( 9) C 1 0.00001 1.74786 35. RY*( 10) C 1 0.00001 1.74782 36. RY*( 1) H 2 0.00059 0.56855 37. RY*( 2) H 2 0.00007 2.06281 38. RY*( 3) H 2 0.00005 2.14043 39. RY*( 4) H 2 0.00000 2.81573 40. RY*( 1) H 3 0.00059 0.56855 41. RY*( 2) H 3 0.00007 2.06281 42. RY*( 3) H 3 0.00005 2.14043 43. RY*( 4) H 3 0.00000 2.81573 44. RY*( 1) H 4 0.00059 0.56855 45. RY*( 2) H 4 0.00007 2.06281 46. RY*( 3) H 4 0.00005 2.14043 47. RY*( 4) H 4 0.00000 2.81573 48. RY*( 1) C 5 0.00114 0.96570 49. RY*( 2) C 5 0.00094 0.65363 50. RY*( 3) C 5 0.00094 0.65363 51. RY*( 4) C 5 0.00016 0.83829 52. RY*( 5) C 5 0.00001 4.05538 53. RY*( 6) C 5 0.00001 2.03313 54. RY*( 7) C 5 0.00001 2.04860 55. RY*( 8) C 5 0.00001 2.05977 56. RY*( 9) C 5 0.00001 1.74786 57. RY*( 10) C 5 0.00001 1.74782 58. RY*( 1) H 6 0.00059 0.56855 59. RY*( 2) H 6 0.00007 2.06281 60. RY*( 3) H 6 0.00005 2.14043 61. RY*( 4) H 6 0.00000 2.81573 62. RY*( 1) H 7 0.00059 0.56855 63. RY*( 2) H 7 0.00007 2.06281 64. RY*( 3) H 7 0.00005 2.14043 65. RY*( 4) H 7 0.00000 2.81573 66. RY*( 1) H 8 0.00059 0.56855 67. RY*( 2) H 8 0.00007 2.06281 68. RY*( 3) H 8 0.00005 2.14043 69. RY*( 4) H 8 0.00000 2.81573 70. RY*( 1) C 9 0.00114 0.96570 71. RY*( 2) C 9 0.00094 0.65363 72. RY*( 3) C 9 0.00094 0.65363 73. RY*( 4) C 9 0.00016 0.83829 74. RY*( 5) C 9 0.00001 4.05538 75. RY*( 6) C 9 0.00001 2.03313 76. RY*( 7) C 9 0.00001 2.04860 77. RY*( 8) C 9 0.00001 2.05977 78. RY*( 9) C 9 0.00001 1.74786 79. RY*( 10) C 9 0.00001 1.74782 80. RY*( 1) H 10 0.00059 0.56855 81. RY*( 2) H 10 0.00007 2.06281 82. RY*( 3) H 10 0.00005 2.14043 83. RY*( 4) H 10 0.00000 2.81573 84. RY*( 1) H 11 0.00059 0.56855 85. RY*( 2) H 11 0.00007 2.06281 86. RY*( 3) H 11 0.00005 2.14043 87. RY*( 4) H 11 0.00000 2.81573 88. RY*( 1) H 12 0.00059 0.56855 89. RY*( 2) H 12 0.00007 2.06281 90. RY*( 3) H 12 0.00005 2.14043 91. RY*( 4) H 12 0.00000 2.81573 92. RY*( 1) C 13 0.00114 0.96570 93. RY*( 2) C 13 0.00094 0.65363 94. RY*( 3) C 13 0.00094 0.65363 95. RY*( 4) C 13 0.00016 0.83829 96. RY*( 5) C 13 0.00001 4.05538 97. RY*( 6) C 13 0.00001 2.03313 98. RY*( 7) C 13 0.00001 2.04860 99. RY*( 8) C 13 0.00001 2.05977 100. RY*( 9) C 13 0.00001 1.74786 101. RY*( 10) C 13 0.00001 1.74782 102. RY*( 1) H 14 0.00059 0.56855 103. RY*( 2) H 14 0.00007 2.06281 104. RY*( 3) H 14 0.00005 2.14043 105. RY*( 4) H 14 0.00000 2.81573 106. RY*( 1) H 15 0.00059 0.56855 107. RY*( 2) H 15 0.00007 2.06281 108. RY*( 3) H 15 0.00005 2.14043 109. RY*( 4) H 15 0.00000 2.81573 110. RY*( 1) H 16 0.00059 0.56855 111. RY*( 2) H 16 0.00007 2.06281 112. RY*( 3) H 16 0.00005 2.14043 113. RY*( 4) H 16 0.00000 2.81573 114. RY*( 1) P 17 0.00546 0.85505 115. RY*( 2) P 17 0.00546 0.85505 116. RY*( 3) P 17 0.00546 0.85505 117. RY*( 4) P 17 0.00449 0.65134 118. RY*( 5) P 17 0.00449 0.65134 119. RY*( 6) P 17 0.00204 0.50082 120. RY*( 7) P 17 0.00048 0.22988 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22988 123. RY*( 10) P 17 0.00000 3.25270 124. BD*( 1) C 1 - H 2 0.00439 0.27768 125. BD*( 1) C 1 - H 3 0.00439 0.27768 126. BD*( 1) C 1 - H 4 0.00439 0.27768 127. BD*( 1) C 1 - P 17 0.04344 0.03225 128. BD*( 1) C 5 - H 6 0.00439 0.27768 129. BD*( 1) C 5 - H 7 0.00439 0.27768 130. BD*( 1) C 5 - H 8 0.00439 0.27768 131. BD*( 1) C 5 - P 17 0.04344 0.03225 132. BD*( 1) C 9 - H 10 0.00439 0.27768 133. BD*( 1) C 9 - H 11 0.00439 0.27768 134. BD*( 1) C 9 - H 12 0.00439 0.27768 135. BD*( 1) C 9 - P 17 0.04344 0.03225 136. BD*( 1) C 13 - H 14 0.00439 0.27768 137. BD*( 1) C 13 - H 15 0.00439 0.27768 138. BD*( 1) C 13 - H 16 0.00439 0.27768 139. BD*( 1) C 13 - P 17 0.04344 0.03225 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05032 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\16-F eb-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\PMe4 p opulation analysis\\1,1\C,0,1.04870008,1.04870008,1.04870008\H,0,1.683 40013,1.68340013,0.42460003\H,0,0.42460003,1.68340013,1.68340013\H,0,1 .68340013,0.42460003,1.68340013\C,0,-1.04870008,-1.04870008,1.04870008 \H,0,-1.68340013,-0.42460003,1.68340013\H,0,-1.68340013,-1.68340013,0. 42460003\H,0,-0.42460003,-1.68340013,1.68340013\C,0,1.04870008,-1.0487 0008,-1.04870008\H,0,0.42460003,-1.68340013,-1.68340013\H,0,1.68340013 ,-0.42460003,-1.68340013\H,0,1.68340013,-1.68340013,-0.42460003\C,0,-1 .04870008,1.04870008,-1.04870008\H,0,-1.68340013,1.68340013,-0.4246000 3\H,0,-0.42460003,1.68340013,-1.68340013\H,0,-1.68340013,0.42460003,-1 .68340013\P,0,0.,0.,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-500.82 71723\RMSD=7.696e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=T D [O(P1),4C3(C1),6SGD(H2)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 16.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 16 04:26:42 2015.