Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8008. 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 02-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\ EP_PMe4_6-31G_dp_opt_and_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- PMe4 opt and freq ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.0335 2.25633 -1.48973 H -1.39258 1.74985 -2.36119 H -1.39176 3.26457 -1.49016 H 0.0365 2.25802 -1.49367 C -1.02396 -0.31495 0.00073 H 0.04603 -0.31327 -0.00321 H -1.37661 -0.8184 0.87656 H -1.38304 -0.82143 -0.87072 C -3.45332 1.39713 0.0067 H -3.80597 0.89369 0.88253 H -3.81158 2.40537 0.00627 H -3.8124 0.89065 -0.86476 C -1.02256 2.26149 1.48229 H -1.37521 1.75804 2.35812 H 0.04743 2.26317 1.47835 H -1.38082 3.26973 1.48186 P -1.63333 1.4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.82 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.82 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.82 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.82 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 180.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) -180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -180.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -180.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033496 2.256331 -1.489729 2 1 0 -1.392576 1.749851 -2.361188 3 1 0 -1.391756 3.264572 -1.490160 4 1 0 0.036495 2.258017 -1.493669 5 6 0 -1.023957 -0.314952 0.000734 6 1 0 0.046034 -0.313266 -0.003206 7 1 0 -1.376609 -0.818399 0.876564 8 1 0 -1.383037 -0.821432 -0.870725 9 6 0 -3.453319 1.397132 0.006701 10 1 0 -3.805970 0.893685 0.882531 11 1 0 -3.811578 2.405373 0.006270 12 1 0 -3.812399 0.890653 -0.864758 13 6 0 -1.022561 2.261488 1.482294 14 1 0 -1.375213 1.758041 2.358124 15 1 0 0.047430 2.263174 1.478354 16 1 0 -1.380821 3.269729 1.481862 17 15 0 -1.633333 1.400000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.972048 3.158792 3.895001 3.158792 0.000000 6 H 3.158792 3.447627 4.132699 2.972048 1.070000 7 H 3.895001 4.132699 4.719350 4.132699 1.070000 8 H 3.158792 2.972048 4.132699 3.447627 1.070000 9 C 2.972048 3.158792 3.158792 3.895001 2.972048 10 H 3.895001 4.132699 4.132699 4.719350 3.158792 11 H 3.158792 3.447627 2.972048 4.132699 3.895001 12 H 3.158792 2.972048 3.447627 4.132699 3.158792 13 C 2.972048 3.895001 3.158792 3.158792 2.972048 14 H 3.895001 4.719350 4.132699 4.132699 3.158792 15 H 3.158792 4.132699 3.447627 2.972048 3.158792 16 H 3.158792 4.132699 2.972048 3.447627 3.895001 17 P 1.820000 2.399076 2.399076 2.399076 1.820000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.895001 3.158792 3.158792 0.000000 10 H 4.132699 2.972048 3.447627 1.070000 0.000000 11 H 4.719350 4.132699 4.132699 1.070000 1.747303 12 H 4.132699 3.447627 2.972048 1.070000 1.747303 13 C 3.158792 3.158792 3.895001 2.972048 3.158792 14 H 3.447627 2.972048 4.132699 3.158792 2.972048 15 H 2.972048 3.447627 4.132699 3.895001 4.132699 16 H 4.132699 4.132699 4.719350 3.158792 3.447627 17 P 2.399076 2.399076 2.399076 1.820000 2.399076 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 3.158792 3.895001 0.000000 14 H 3.447627 4.132699 1.070000 0.000000 15 H 4.132699 4.719350 1.070000 1.747303 0.000000 16 H 2.972048 4.132699 1.070000 1.747303 1.747303 17 P 2.399076 2.399076 1.820000 2.399076 2.399076 16 17 16 H 0.000000 17 P 2.399076 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 -1.050777 1.050777 1.050777 2 1 0 -0.433013 1.668542 1.668542 3 1 0 -1.668542 1.668542 0.433013 4 1 0 -1.668542 0.433013 1.668542 5 6 0 1.050777 -1.050777 1.050777 6 1 0 0.433013 -1.668542 1.668542 7 1 0 1.668542 -1.668542 0.433013 8 1 0 1.668542 -0.433013 1.668542 9 6 0 1.050777 1.050777 -1.050777 10 1 0 1.668542 0.433013 -1.668542 11 1 0 0.433013 1.668542 -1.668542 12 1 0 1.668542 1.668542 -0.433013 13 6 0 -1.050777 -1.050777 -1.050777 14 1 0 -0.433013 -1.668542 -1.668542 15 1 0 -1.668542 -1.668542 -0.433013 16 1 0 -1.668542 -0.433013 -1.668542 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3160996 3.3160996 3.3160996 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 263.7074991969 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= 3.47D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) (E) (E) (T2) (T2) (T2) (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) (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 of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.822768591 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0052 ********************************************************************** 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) (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) (T2) (T2) (T2) (A1) (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 -- -77.34213 -10.37086 -10.37086 -10.37086 -10.37086 Alpha occ. eigenvalues -- -6.80775 -4.96927 -4.96927 -4.96927 -0.99535 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73699 -0.63833 Alpha occ. eigenvalues -- -0.63833 -0.63833 -0.60845 -0.60845 -0.58544 Alpha occ. eigenvalues -- -0.58544 -0.58544 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10833 -0.10833 -0.10833 -0.09846 -0.05411 Alpha virt. eigenvalues -- -0.03509 -0.03509 -0.03509 -0.03367 -0.03367 Alpha virt. eigenvalues -- 0.00973 0.00973 0.00973 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19818 0.19818 0.19818 0.24169 Alpha virt. eigenvalues -- 0.24169 0.30158 0.43604 0.43604 0.43604 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46168 0.47428 0.56802 Alpha virt. eigenvalues -- 0.56802 0.56802 0.56946 0.56946 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71660 0.73165 0.75249 Alpha virt. eigenvalues -- 0.75249 0.83466 0.83466 0.83466 1.10285 Alpha virt. eigenvalues -- 1.10285 1.10285 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23404 1.30544 1.30544 1.50023 1.50023 Alpha virt. eigenvalues -- 1.50023 1.75462 1.85852 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90160 1.90160 Alpha virt. eigenvalues -- 1.90160 1.96713 1.96713 1.96713 1.97726 Alpha virt. eigenvalues -- 1.97726 1.97726 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43853 2.49599 2.49599 2.49599 2.65666 Alpha virt. eigenvalues -- 2.65666 2.69946 2.69946 2.69946 2.71831 Alpha virt. eigenvalues -- 2.71831 2.71831 3.03094 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28713 Alpha virt. eigenvalues -- 3.28713 3.29304 3.29304 3.29304 3.35081 Alpha virt. eigenvalues -- 4.26289 4.27593 4.27593 4.27593 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- 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0.00000 132 4PY 0.00000 0.00000 0.05958 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05958 0.00000 134 5XX -0.00845 0.00000 0.00000 0.00000 -0.00122 135 5YY -0.00845 0.00000 0.00000 0.00000 -0.00122 136 5ZZ -0.00845 0.00000 0.00000 0.00000 -0.00122 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04391 132 4PY 0.00000 0.04391 133 4PZ 0.00000 0.00000 0.04391 134 5XX 0.00000 0.00000 0.00000 0.00626 135 5YY 0.00000 0.00000 0.00000 -0.00056 0.00626 136 5ZZ 0.00000 0.00000 0.00000 -0.00056 -0.00056 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00626 137 5XY 0.00000 0.01542 138 5XZ 0.00000 0.00000 0.01542 139 5YZ 0.00000 0.00000 0.00000 0.01542 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.68196 3 2PX 0.72011 4 2PY 0.72011 5 2PZ 0.72011 6 3S 0.67806 7 3PX 0.33624 8 3PY 0.33624 9 3PZ 0.33624 10 4XX -0.01153 11 4YY -0.01153 12 4ZZ -0.01153 13 4XY 0.00749 14 4XZ 0.00749 15 4YZ 0.00749 16 2 H 1S 0.52434 17 2S 0.26853 18 3PX 0.00427 19 3PY 0.00459 20 3PZ 0.00459 21 3 H 1S 0.52434 22 2S 0.26853 23 3PX 0.00459 24 3PY 0.00459 25 3PZ 0.00427 26 4 H 1S 0.52434 27 2S 0.26853 28 3PX 0.00459 29 3PY 0.00427 30 3PZ 0.00459 31 5 C 1S 1.99198 32 2S 0.68196 33 2PX 0.72011 34 2PY 0.72011 35 2PZ 0.72011 36 3S 0.67806 37 3PX 0.33624 38 3PY 0.33624 39 3PZ 0.33624 40 4XX -0.01153 41 4YY -0.01153 42 4ZZ -0.01153 43 4XY 0.00749 44 4XZ 0.00749 45 4YZ 0.00749 46 6 H 1S 0.52434 47 2S 0.26853 48 3PX 0.00427 49 3PY 0.00459 50 3PZ 0.00459 51 7 H 1S 0.52434 52 2S 0.26853 53 3PX 0.00459 54 3PY 0.00459 55 3PZ 0.00427 56 8 H 1S 0.52434 57 2S 0.26853 58 3PX 0.00459 59 3PY 0.00427 60 3PZ 0.00459 61 9 C 1S 1.99198 62 2S 0.68196 63 2PX 0.72011 64 2PY 0.72011 65 2PZ 0.72011 66 3S 0.67806 67 3PX 0.33624 68 3PY 0.33624 69 3PZ 0.33624 70 4XX -0.01153 71 4YY -0.01153 72 4ZZ -0.01153 73 4XY 0.00749 74 4XZ 0.00749 75 4YZ 0.00749 76 10 H 1S 0.52434 77 2S 0.26853 78 3PX 0.00459 79 3PY 0.00427 80 3PZ 0.00459 81 11 H 1S 0.52434 82 2S 0.26853 83 3PX 0.00427 84 3PY 0.00459 85 3PZ 0.00459 86 12 H 1S 0.52434 87 2S 0.26853 88 3PX 0.00459 89 3PY 0.00459 90 3PZ 0.00427 91 13 C 1S 1.99198 92 2S 0.68196 93 2PX 0.72011 94 2PY 0.72011 95 2PZ 0.72011 96 3S 0.67806 97 3PX 0.33624 98 3PY 0.33624 99 3PZ 0.33624 100 4XX -0.01153 101 4YY -0.01153 102 4ZZ -0.01153 103 4XY 0.00749 104 4XZ 0.00749 105 4YZ 0.00749 106 14 H 1S 0.52434 107 2S 0.26853 108 3PX 0.00427 109 3PY 0.00459 110 3PZ 0.00459 111 15 H 1S 0.52434 112 2S 0.26853 113 3PX 0.00459 114 3PY 0.00459 115 3PZ 0.00427 116 16 H 1S 0.52434 117 2S 0.26853 118 3PX 0.00459 119 3PY 0.00427 120 3PZ 0.00459 121 17 P 1S 1.99855 122 2S 1.98953 123 2PX 1.98890 124 2PY 1.98890 125 2PZ 1.98890 126 3S 1.21020 127 3PX 0.79674 128 3PY 0.79674 129 3PZ 0.79674 130 4S 0.15914 131 4PX 0.13407 132 4PY 0.13407 133 4PZ 0.13407 134 5XX 0.00054 135 5YY 0.00054 136 5ZZ 0.00054 137 5XY 0.05679 138 5XZ 0.05679 139 5YZ 0.05679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118030 0.381922 0.381922 0.381922 -0.031710 -0.001807 2 H 0.381922 0.480436 -0.016513 -0.016513 -0.001807 -0.000152 3 H 0.381922 -0.016513 0.480436 -0.016513 0.001703 0.000006 4 H 0.381922 -0.016513 -0.016513 0.480436 -0.001807 0.000799 5 C -0.031710 -0.001807 0.001703 -0.001807 5.118030 0.381922 6 H -0.001807 -0.000152 0.000006 0.000799 0.381922 0.480436 7 H 0.001703 0.000006 -0.000031 0.000006 0.381922 -0.016513 8 H -0.001807 0.000799 0.000006 -0.000152 0.381922 -0.016513 9 C -0.031710 -0.001807 -0.001807 0.001703 -0.031710 0.001703 10 H 0.001703 0.000006 0.000006 -0.000031 -0.001807 0.000006 11 H -0.001807 -0.000152 0.000799 0.000006 0.001703 -0.000031 12 H -0.001807 0.000799 -0.000152 0.000006 -0.001807 0.000006 13 C -0.031710 0.001703 -0.001807 -0.001807 -0.031710 -0.001807 14 H 0.001703 -0.000031 0.000006 0.000006 -0.001807 -0.000152 15 H -0.001807 0.000006 -0.000152 0.000799 -0.001807 0.000799 16 H -0.001807 0.000006 0.000799 -0.000152 0.001703 0.000006 17 P 0.345997 -0.022392 -0.022392 -0.022392 0.345997 -0.022392 7 8 9 10 11 12 1 C 0.001703 -0.001807 -0.031710 0.001703 -0.001807 -0.001807 2 H 0.000006 0.000799 -0.001807 0.000006 -0.000152 0.000799 3 H -0.000031 0.000006 -0.001807 0.000006 0.000799 -0.000152 4 H 0.000006 -0.000152 0.001703 -0.000031 0.000006 0.000006 5 C 0.381922 0.381922 -0.031710 -0.001807 0.001703 -0.001807 6 H -0.016513 -0.016513 0.001703 0.000006 -0.000031 0.000006 7 H 0.480436 -0.016513 -0.001807 0.000799 0.000006 -0.000152 8 H -0.016513 0.480436 -0.001807 -0.000152 0.000006 0.000799 9 C -0.001807 -0.001807 5.118030 0.381922 0.381922 0.381922 10 H 0.000799 -0.000152 0.381922 0.480436 -0.016513 -0.016513 11 H 0.000006 0.000006 0.381922 -0.016513 0.480436 -0.016513 12 H -0.000152 0.000799 0.381922 -0.016513 -0.016513 0.480436 13 C -0.001807 0.001703 -0.031710 -0.001807 -0.001807 0.001703 14 H 0.000799 0.000006 -0.001807 0.000799 -0.000152 0.000006 15 H -0.000152 0.000006 0.001703 0.000006 0.000006 -0.000031 16 H 0.000006 -0.000031 -0.001807 -0.000152 0.000799 0.000006 17 P -0.022392 -0.022392 0.345997 -0.022392 -0.022392 -0.022392 13 14 15 16 17 1 C -0.031710 0.001703 -0.001807 -0.001807 0.345997 2 H 0.001703 -0.000031 0.000006 0.000006 -0.022392 3 H -0.001807 0.000006 -0.000152 0.000799 -0.022392 4 H -0.001807 0.000006 0.000799 -0.000152 -0.022392 5 C -0.031710 -0.001807 -0.001807 0.001703 0.345997 6 H -0.001807 -0.000152 0.000799 0.000006 -0.022392 7 H -0.001807 0.000799 -0.000152 0.000006 -0.022392 8 H 0.001703 0.000006 0.000006 -0.000031 -0.022392 9 C -0.031710 -0.001807 0.001703 -0.001807 0.345997 10 H -0.001807 0.000799 0.000006 -0.000152 -0.022392 11 H -0.001807 -0.000152 0.000006 0.000799 -0.022392 12 H 0.001703 0.000006 -0.000031 0.000006 -0.022392 13 C 5.118030 0.381922 0.381922 0.381922 0.345997 14 H 0.381922 0.480436 -0.016513 -0.016513 -0.022392 15 H 0.381922 -0.016513 0.480436 -0.016513 -0.022392 16 H 0.381922 -0.016513 -0.016513 0.480436 -0.022392 17 P 0.345997 -0.022392 -0.022392 -0.022392 13.173237 Mulliken charges: 1 1 C -0.508926 2 H 0.193686 3 H 0.193686 4 H 0.193686 5 C -0.508926 6 H 0.193686 7 H 0.193686 8 H 0.193686 9 C -0.508926 10 H 0.193686 11 H 0.193686 12 H 0.193686 13 C -0.508926 14 H 0.193686 15 H 0.193686 16 H 0.193686 17 P 0.711478 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072131 5 C 0.072131 9 C 0.072131 13 C 0.072131 17 P 0.711478 Electronic spatial extent (au): = 600.2137 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= -31.2409 YY= -31.2409 ZZ= -31.2409 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= -2.0675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5874 YYYY= -244.5874 ZZZZ= -244.5874 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.0323 XXZZ= -74.0323 YYZZ= -74.0323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637074991969D+02 E-N=-1.695833914816D+03 KE= 4.982225916574D+02 Symmetry A KE= 2.854300159240D+02 Symmetry B1 KE= 7.093085857779D+01 Symmetry B2 KE= 7.093085857779D+01 Symmetry B3 KE= 7.093085857779D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342125 106.043693 2 (T2)--O -10.370864 15.879732 3 (T2)--O -10.370864 15.879732 4 (T2)--O -10.370864 15.879732 5 (A1)--O -10.370858 15.880454 6 (A1)--O -6.807750 15.682216 7 (T2)--O -4.969272 14.704709 8 (T2)--O -4.969272 14.704709 9 (T2)--O -4.969272 14.704709 10 (A1)--O -0.995346 1.491598 11 (T2)--O -0.897468 1.381765 12 (T2)--O -0.897468 1.381765 13 (T2)--O -0.897468 1.381765 14 (A1)--O -0.736992 1.654097 15 (T2)--O -0.638331 1.031944 16 (T2)--O -0.638331 1.031944 17 (T2)--O -0.638331 1.031944 18 (E)--O -0.608452 0.981475 19 (E)--O -0.608452 0.981475 20 (T1)--O -0.585435 1.064853 21 (T1)--O -0.585435 1.064853 22 (T1)--O -0.585435 1.064853 23 (T2)--O -0.540278 1.402427 24 (T2)--O -0.540278 1.402427 25 (T2)--O -0.540278 1.402427 26 (T2)--V -0.108328 1.525978 27 (T2)--V -0.108328 1.525978 28 (T2)--V -0.108328 1.525978 29 (A1)--V -0.098462 0.868320 30 (A1)--V -0.054109 2.713523 31 (T2)--V -0.035088 0.835069 32 (T2)--V -0.035088 0.835069 33 (T2)--V -0.035088 0.835069 34 (E)--V -0.033675 0.821484 35 (E)--V -0.033675 0.821484 36 (T2)--V 0.009729 1.127498 37 (T2)--V 0.009729 1.127498 38 (T2)--V 0.009729 1.127498 39 (T1)--V 0.033161 0.992781 40 (T1)--V 0.033161 0.992781 41 (T1)--V 0.033161 0.992781 42 (T2)--V 0.198178 1.929281 43 (T2)--V 0.198178 1.929281 44 (T2)--V 0.198178 1.929281 45 (E)--V 0.241686 1.704960 46 (E)--V 0.241686 1.704960 47 (A1)--V 0.301584 1.666395 48 (T2)--V 0.436041 1.938945 49 (T2)--V 0.436041 1.938945 50 (T2)--V 0.436041 1.938945 51 (T2)--V 0.461681 1.830396 52 (T2)--V 0.461681 1.830396 53 (T2)--V 0.461681 1.830396 54 (A1)--V 0.474280 1.851453 55 (T1)--V 0.568023 1.766701 56 (T1)--V 0.568023 1.766701 57 (T1)--V 0.568023 1.766701 58 (E)--V 0.569460 1.891666 59 (E)--V 0.569460 1.891666 60 (T2)--V 0.695279 2.298574 61 (T2)--V 0.695279 2.298574 62 (T2)--V 0.695279 2.298574 63 (T1)--V 0.710613 2.500926 64 (T1)--V 0.710613 2.500926 65 (T1)--V 0.710613 2.500926 66 (T2)--V 0.716602 2.684398 67 (T2)--V 0.716602 2.684398 68 (T2)--V 0.716602 2.684398 69 (A1)--V 0.731654 2.587866 70 (E)--V 0.752491 2.450750 71 (E)--V 0.752491 2.450750 72 (T2)--V 0.834655 2.769350 73 (T2)--V 0.834655 2.769350 74 (T2)--V 0.834655 2.769350 75 (T2)--V 1.102850 2.276840 76 (T2)--V 1.102850 2.276840 77 (T2)--V 1.102850 2.276840 78 (T1)--V 1.225466 2.457919 79 (T1)--V 1.225466 2.457919 80 (T1)--V 1.225466 2.457919 81 (A1)--V 1.234042 2.319449 82 (E)--V 1.305436 2.561195 83 (E)--V 1.305436 2.561195 84 (T2)--V 1.500228 2.729171 85 (T2)--V 1.500228 2.729171 86 (T2)--V 1.500228 2.729171 87 (A1)--V 1.754625 3.743120 88 (T1)--V 1.858515 2.853214 89 (T1)--V 1.858515 2.853214 90 (T1)--V 1.858515 2.853214 91 (A2)--V 1.859073 2.850141 92 (E)--V 1.895348 3.132041 93 (E)--V 1.895348 3.132041 94 (T2)--V 1.901604 3.247495 95 (T2)--V 1.901604 3.247495 96 (T2)--V 1.901604 3.247495 97 (T1)--V 1.967134 3.305873 98 (T1)--V 1.967134 3.305873 99 (T1)--V 1.967134 3.305873 100 (T2)--V 1.977261 3.571403 101 (T2)--V 1.977261 3.571403 102 (T2)--V 1.977261 3.571403 103 (T1)--V 2.167479 3.248920 104 (T1)--V 2.167479 3.248920 105 (T1)--V 2.167479 3.248920 106 (T2)--V 2.213880 3.370865 107 (T2)--V 2.213880 3.370865 108 (T2)--V 2.213880 3.370865 109 (E)--V 2.224546 3.432419 110 (E)--V 2.224546 3.432419 111 (A1)--V 2.438530 3.540325 112 (T2)--V 2.495985 3.568808 113 (T2)--V 2.495985 3.568808 114 (T2)--V 2.495985 3.568808 115 (E)--V 2.656658 3.837865 116 (E)--V 2.656658 3.837865 117 (T1)--V 2.699463 3.833560 118 (T1)--V 2.699463 3.833560 119 (T1)--V 2.699463 3.833560 120 (T2)--V 2.718307 3.877851 121 (T2)--V 2.718307 3.877851 122 (T2)--V 2.718307 3.877851 123 (A1)--V 3.030941 5.367576 124 (T2)--V 3.076029 5.036909 125 (T2)--V 3.076029 5.036909 126 (T2)--V 3.076029 5.036909 127 (T2)--V 3.269217 5.208034 128 (T2)--V 3.269217 5.208034 129 (T2)--V 3.269217 5.208034 130 (E)--V 3.287134 5.205331 131 (E)--V 3.287134 5.205331 132 (T1)--V 3.293039 5.189410 133 (T1)--V 3.293039 5.189410 134 (T1)--V 3.293039 5.189410 135 (A1)--V 3.350814 10.456884 136 (A1)--V 4.262895 9.972399 137 (T2)--V 4.275925 10.009136 138 (T2)--V 4.275925 10.009136 139 (T2)--V 4.275925 10.009136 Total kinetic energy from orbitals= 4.982225916574D+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 opt and freq Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99941 -10.24577 2 C 1 S Val( 2S) 1.19228 -0.51317 3 C 1 S Ryd( 3S) 0.00157 1.00134 4 C 1 S Ryd( 4S) 0.00002 4.11803 5 C 1 px Val( 2p) 1.27948 -0.31066 6 C 1 px Ryd( 3p) 0.00153 0.48426 7 C 1 py Val( 2p) 1.27948 -0.31066 8 C 1 py Ryd( 3p) 0.00153 0.48426 9 C 1 pz Val( 2p) 1.27948 -0.31066 10 C 1 pz Ryd( 3p) 0.00153 0.48426 11 C 1 dxy Ryd( 3d) 0.00092 2.26843 12 C 1 dxz Ryd( 3d) 0.00092 2.26843 13 C 1 dyz Ryd( 3d) 0.00092 2.26843 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.77411 15 C 1 dz2 Ryd( 3d) 0.00010 1.77411 16 H 2 S Val( 1S) 0.70661 -0.06013 17 H 2 S Ryd( 2S) 0.00060 0.48583 18 H 2 px Ryd( 2p) 0.00015 2.38397 19 H 2 py Ryd( 2p) 0.00017 2.39645 20 H 2 pz Ryd( 2p) 0.00017 2.39645 21 H 3 S Val( 1S) 0.70661 -0.06013 22 H 3 S Ryd( 2S) 0.00060 0.48583 23 H 3 px Ryd( 2p) 0.00017 2.39645 24 H 3 py Ryd( 2p) 0.00017 2.39645 25 H 3 pz Ryd( 2p) 0.00015 2.38397 26 H 4 S Val( 1S) 0.70661 -0.06013 27 H 4 S Ryd( 2S) 0.00060 0.48583 28 H 4 px Ryd( 2p) 0.00017 2.39645 29 H 4 py Ryd( 2p) 0.00015 2.38397 30 H 4 pz Ryd( 2p) 0.00017 2.39645 31 C 5 S Cor( 1S) 1.99941 -10.24577 32 C 5 S Val( 2S) 1.19228 -0.51317 33 C 5 S Ryd( 3S) 0.00157 1.00134 34 C 5 S Ryd( 4S) 0.00002 4.11803 35 C 5 px Val( 2p) 1.27948 -0.31066 36 C 5 px Ryd( 3p) 0.00153 0.48426 37 C 5 py Val( 2p) 1.27948 -0.31066 38 C 5 py Ryd( 3p) 0.00153 0.48426 39 C 5 pz Val( 2p) 1.27948 -0.31066 40 C 5 pz Ryd( 3p) 0.00153 0.48426 41 C 5 dxy Ryd( 3d) 0.00092 2.26843 42 C 5 dxz Ryd( 3d) 0.00092 2.26843 43 C 5 dyz Ryd( 3d) 0.00092 2.26843 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.77411 45 C 5 dz2 Ryd( 3d) 0.00010 1.77411 46 H 6 S Val( 1S) 0.70661 -0.06013 47 H 6 S Ryd( 2S) 0.00060 0.48583 48 H 6 px Ryd( 2p) 0.00015 2.38397 49 H 6 py Ryd( 2p) 0.00017 2.39645 50 H 6 pz Ryd( 2p) 0.00017 2.39645 51 H 7 S Val( 1S) 0.70661 -0.06013 52 H 7 S Ryd( 2S) 0.00060 0.48583 53 H 7 px Ryd( 2p) 0.00017 2.39645 54 H 7 py Ryd( 2p) 0.00017 2.39645 55 H 7 pz Ryd( 2p) 0.00015 2.38397 56 H 8 S Val( 1S) 0.70661 -0.06013 57 H 8 S Ryd( 2S) 0.00060 0.48583 58 H 8 px Ryd( 2p) 0.00017 2.39645 59 H 8 py Ryd( 2p) 0.00015 2.38397 60 H 8 pz Ryd( 2p) 0.00017 2.39645 61 C 9 S Cor( 1S) 1.99941 -10.24577 62 C 9 S Val( 2S) 1.19228 -0.51317 63 C 9 S Ryd( 3S) 0.00157 1.00134 64 C 9 S Ryd( 4S) 0.00002 4.11803 65 C 9 px Val( 2p) 1.27948 -0.31066 66 C 9 px Ryd( 3p) 0.00153 0.48426 67 C 9 py Val( 2p) 1.27948 -0.31066 68 C 9 py Ryd( 3p) 0.00153 0.48426 69 C 9 pz Val( 2p) 1.27948 -0.31066 70 C 9 pz Ryd( 3p) 0.00153 0.48426 71 C 9 dxy Ryd( 3d) 0.00092 2.26843 72 C 9 dxz Ryd( 3d) 0.00092 2.26843 73 C 9 dyz Ryd( 3d) 0.00092 2.26843 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.77411 75 C 9 dz2 Ryd( 3d) 0.00010 1.77411 76 H 10 S Val( 1S) 0.70661 -0.06013 77 H 10 S Ryd( 2S) 0.00060 0.48583 78 H 10 px Ryd( 2p) 0.00017 2.39645 79 H 10 py Ryd( 2p) 0.00015 2.38397 80 H 10 pz Ryd( 2p) 0.00017 2.39645 81 H 11 S Val( 1S) 0.70661 -0.06013 82 H 11 S Ryd( 2S) 0.00060 0.48583 83 H 11 px Ryd( 2p) 0.00015 2.38397 84 H 11 py Ryd( 2p) 0.00017 2.39645 85 H 11 pz Ryd( 2p) 0.00017 2.39645 86 H 12 S Val( 1S) 0.70661 -0.06013 87 H 12 S Ryd( 2S) 0.00060 0.48583 88 H 12 px Ryd( 2p) 0.00017 2.39645 89 H 12 py Ryd( 2p) 0.00017 2.39645 90 H 12 pz Ryd( 2p) 0.00015 2.38397 91 C 13 S Cor( 1S) 1.99941 -10.24577 92 C 13 S Val( 2S) 1.19228 -0.51317 93 C 13 S Ryd( 3S) 0.00157 1.00134 94 C 13 S Ryd( 4S) 0.00002 4.11803 95 C 13 px Val( 2p) 1.27948 -0.31066 96 C 13 px Ryd( 3p) 0.00153 0.48426 97 C 13 py Val( 2p) 1.27948 -0.31066 98 C 13 py Ryd( 3p) 0.00153 0.48426 99 C 13 pz Val( 2p) 1.27948 -0.31066 100 C 13 pz Ryd( 3p) 0.00153 0.48426 101 C 13 dxy Ryd( 3d) 0.00092 2.26843 102 C 13 dxz Ryd( 3d) 0.00092 2.26843 103 C 13 dyz Ryd( 3d) 0.00092 2.26843 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.77411 105 C 13 dz2 Ryd( 3d) 0.00010 1.77411 106 H 14 S Val( 1S) 0.70661 -0.06013 107 H 14 S Ryd( 2S) 0.00060 0.48583 108 H 14 px Ryd( 2p) 0.00015 2.38397 109 H 14 py Ryd( 2p) 0.00017 2.39645 110 H 14 pz Ryd( 2p) 0.00017 2.39645 111 H 15 S Val( 1S) 0.70661 -0.06013 112 H 15 S Ryd( 2S) 0.00060 0.48583 113 H 15 px Ryd( 2p) 0.00017 2.39645 114 H 15 py Ryd( 2p) 0.00017 2.39645 115 H 15 pz Ryd( 2p) 0.00015 2.38397 116 H 16 S Val( 1S) 0.70661 -0.06013 117 H 16 S Ryd( 2S) 0.00060 0.48583 118 H 16 px Ryd( 2p) 0.00017 2.39645 119 H 16 py Ryd( 2p) 0.00015 2.38397 120 H 16 pz Ryd( 2p) 0.00017 2.39645 121 P 17 S Cor( 1S) 2.00000 -76.50071 122 P 17 S Cor( 2S) 1.99873 -7.46130 123 P 17 S Val( 3S) 1.04703 -0.57151 124 P 17 S Ryd( 4S) 0.00183 0.50199 125 P 17 S Ryd( 5S) 0.00000 3.25128 126 P 17 px Cor( 2p) 1.99984 -4.95994 127 P 17 px Val( 3p) 0.75329 -0.24858 128 P 17 px Ryd( 4p) 0.00049 0.23145 129 P 17 py Cor( 2p) 1.99984 -4.95994 130 P 17 py Val( 3p) 0.75329 -0.24858 131 P 17 py Ryd( 4p) 0.00049 0.23145 132 P 17 pz Cor( 2p) 1.99984 -4.95994 133 P 17 pz Val( 3p) 0.75329 -0.24858 134 P 17 pz Ryd( 4p) 0.00049 0.23145 135 P 17 dxy Ryd( 3d) 0.01114 0.87894 136 P 17 dxz Ryd( 3d) 0.01114 0.87894 137 P 17 dyz Ryd( 3d) 0.01114 0.87894 138 P 17 dx2y2 Ryd( 3d) 0.00439 0.65132 139 P 17 dz2 Ryd( 3d) 0.00439 0.65132 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 -1.03925 1.99941 5.03073 0.00912 7.03925 H 2 0.29231 0.00000 0.70661 0.00108 0.70769 H 3 0.29231 0.00000 0.70661 0.00108 0.70769 H 4 0.29231 0.00000 0.70661 0.00108 0.70769 C 5 -1.03925 1.99941 5.03073 0.00912 7.03925 H 6 0.29231 0.00000 0.70661 0.00108 0.70769 H 7 0.29231 0.00000 0.70661 0.00108 0.70769 H 8 0.29231 0.00000 0.70661 0.00108 0.70769 C 9 -1.03925 1.99941 5.03073 0.00912 7.03925 H 10 0.29231 0.00000 0.70661 0.00108 0.70769 H 11 0.29231 0.00000 0.70661 0.00108 0.70769 H 12 0.29231 0.00000 0.70661 0.00108 0.70769 C 13 -1.03925 1.99941 5.03073 0.00912 7.03925 H 14 0.29231 0.00000 0.70661 0.00108 0.70769 H 15 0.29231 0.00000 0.70661 0.00108 0.70769 H 16 0.29231 0.00000 0.70661 0.00108 0.70769 P 17 1.64932 9.99826 3.30690 0.04552 13.35068 ======================================================================= * Total * 1.00000 17.99588 31.90917 0.09495 50.00000 Natural Population -------------------------------------------------------- Core 17.99588 ( 99.9771% of 18) Valence 31.90917 ( 99.7162% of 32) Natural Minimal Basis 49.90505 ( 99.8101% of 50) Natural Rydberg Basis 0.09495 ( 0.1899% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.19)2p( 3.84) H 2 1S( 0.71) H 3 1S( 0.71) H 4 1S( 0.71) C 5 [core]2S( 1.19)2p( 3.84) H 6 1S( 0.71) H 7 1S( 0.71) H 8 1S( 0.71) C 9 [core]2S( 1.19)2p( 3.84) H 10 1S( 0.71) H 11 1S( 0.71) H 12 1S( 0.71) C 13 [core]2S( 1.19)2p( 3.84) H 14 1S( 0.71) H 15 1S( 0.71) H 16 1S( 0.71) P 17 [core]3S( 1.05)3p( 2.26)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 49.72475 0.27525 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 17.99587 ( 99.977% of 18) Valence Lewis 31.72888 ( 99.153% of 32) ================== ============================ Total Lewis 49.72475 ( 99.449% of 50) ----------------------------------------------------- Valence non-Lewis 0.22551 ( 0.451% of 50) Rydberg non-Lewis 0.04974 ( 0.099% of 50) ================== ============================ Total non-Lewis 0.27525 ( 0.551% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98403) BD ( 1) C 1 - H 2 ( 64.51%) 0.8032* C 1 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.5025 -0.0137 0.4972 0.0124 0.4972 0.0124 0.0122 0.0122 0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0099 -0.0137 -0.0137 2. (1.98403) BD ( 1) C 1 - H 3 ( 64.51%) 0.8032* C 1 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 0.4972 0.0124 -0.5025 0.0137 -0.0098 0.0122 -0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 -0.0137 0.0099 3. (1.98403) BD ( 1) C 1 - H 4 ( 64.51%) 0.8032* C 1 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 -0.5025 0.0137 0.4972 0.0124 0.0122 -0.0098 -0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 0.0099 -0.0137 4. (1.98013) BD ( 1) C 1 - P 17 ( 59.31%) 0.7701* C 1 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 -0.5022 0.0109 -0.5022 0.0109 -0.0165 -0.0165 0.0165 0.0000 0.0000 ( 40.69%) 0.6379* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 -0.0528 -0.0528 0.0528 0.0000 0.0000 5. (1.98403) BD ( 1) C 5 - H 6 ( 64.51%) 0.8032* C 5 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.5025 0.0137 -0.4972 -0.0124 0.4972 0.0124 0.0122 -0.0122 -0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0099 0.0137 -0.0137 6. (1.98403) BD ( 1) C 5 - H 7 ( 64.51%) 0.8032* C 5 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 -0.4972 -0.0124 -0.5025 0.0137 -0.0098 -0.0122 0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 0.0137 0.0099 7. (1.98403) BD ( 1) C 5 - H 8 ( 64.51%) 0.8032* C 5 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 0.5025 -0.0137 0.4972 0.0124 0.0122 0.0098 0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 -0.0099 -0.0137 8. (1.98013) BD ( 1) C 5 - P 17 ( 59.31%) 0.7701* C 5 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 0.5022 -0.0109 -0.5022 0.0109 -0.0165 0.0165 -0.0165 0.0000 0.0000 ( 40.69%) 0.6379* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 -0.0528 0.0528 -0.0528 0.0000 0.0000 9. (1.98403) BD ( 1) C 9 - H 10 ( 64.51%) 0.8032* C 9 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 -0.5025 0.0137 -0.4972 -0.0124 -0.0122 -0.0098 0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 0.0099 0.0137 10. (1.98403) BD ( 1) C 9 - H 11 ( 64.51%) 0.8032* C 9 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.5025 0.0137 0.4972 0.0124 -0.4972 -0.0124 -0.0122 0.0122 -0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0099 -0.0137 0.0137 11. (1.98403) BD ( 1) C 9 - H 12 ( 64.51%) 0.8032* C 9 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 0.4972 0.0124 0.5025 -0.0137 0.0098 0.0122 0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 -0.0137 -0.0099 12. (1.98013) BD ( 1) C 9 - P 17 ( 59.31%) 0.7701* C 9 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 -0.5022 0.0109 0.5022 -0.0109 0.0165 -0.0165 -0.0165 0.0000 0.0000 ( 40.69%) 0.6379* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0528 -0.0528 -0.0528 0.0000 0.0000 13. (1.98403) BD ( 1) C 13 - H 14 ( 64.51%) 0.8032* C 13 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.5025 -0.0137 -0.4972 -0.0124 -0.4972 -0.0124 -0.0122 -0.0122 0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0099 0.0137 0.0137 14. (1.98403) BD ( 1) C 13 - H 15 ( 64.51%) 0.8032* C 13 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 -0.4972 -0.0124 0.5025 -0.0137 0.0098 -0.0122 -0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 0.0137 -0.0099 15. (1.98403) BD ( 1) C 13 - H 16 ( 64.51%) 0.8032* C 13 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 0.5025 -0.0137 -0.4972 -0.0124 -0.0122 0.0098 -0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 -0.0099 0.0137 16. (1.98013) BD ( 1) C 13 - P 17 ( 59.31%) 0.7701* C 13 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 0.5022 -0.0109 0.5022 -0.0109 0.0165 0.0165 0.0165 0.0000 0.0000 ( 40.69%) 0.6379* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0528 0.0528 0.0528 0.0000 0.0000 17. (1.99940) 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. (1.99940) 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. (1.99940) 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. (1.99940) 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. (1.99873) 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. (1.99984) 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. (1.99984) 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. (1.99984) 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. (0.00121) RY*( 1) C 1 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7681 0.0671 -0.0122 -0.3561 0.0122 0.3561 0.0122 0.3561 -0.0893 -0.0893 0.0893 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.6699 0.0041 0.6839 -0.0001 -0.0141 0.0037 -0.1781 -0.1745 0.1453 0.0026 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.4030 -0.0022 -0.3786 0.0046 0.7816 -0.2036 0.0986 -0.1050 0.0026 -0.1453 29. (0.00014) RY*( 4) C 1 s( 25.17%)p 2.17( 54.53%)d 0.81( 20.30%) 0.0000 0.0319 0.4965 0.0647 -0.0160 0.4260 0.0160 -0.4260 0.0160 -0.4260 -0.2601 -0.2601 0.2601 0.0000 0.0000 30. (0.00000) RY*( 5) C 1 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 31. (0.00001) RY*( 6) C 1 s( 5.67%)p 1.19( 6.76%)d15.43( 87.57%) 32. (0.00001) RY*( 7) C 1 s( 5.14%)p 1.31( 6.72%)d17.15( 88.14%) 33. (0.00001) RY*( 8) C 1 s( 4.78%)p 1.40( 6.68%)d18.51( 88.54%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.98%)d49.50( 98.02%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.98%)d49.47( 98.02%) 36. (0.00062) RY*( 1) H 2 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.1749 -0.0997 -0.0997 37. (0.00007) RY*( 2) H 2 s( 4.86%)p19.57( 95.14%) 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. (0.00062) RY*( 1) H 3 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.0997 -0.0997 -0.1749 41. (0.00007) RY*( 2) H 3 s( 4.86%)p19.57( 95.14%) 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. (0.00062) RY*( 1) H 4 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.0997 -0.1749 -0.0997 45. (0.00007) RY*( 2) H 4 s( 4.86%)p19.57( 95.14%) 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. (0.00121) RY*( 1) C 5 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7681 0.0671 0.0122 0.3561 -0.0122 -0.3561 0.0122 0.3561 -0.0893 0.0893 -0.0893 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.6699 0.0041 0.6839 0.0001 0.0141 -0.0037 -0.1781 -0.1745 -0.1453 -0.0026 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.4030 0.0022 0.3786 0.0046 0.7816 -0.2036 -0.0986 0.1050 0.0026 -0.1453 51. (0.00014) RY*( 4) C 5 s( 25.17%)p 2.17( 54.53%)d 0.81( 20.30%) 0.0000 0.0319 0.4965 0.0647 0.0160 -0.4260 -0.0160 0.4260 0.0160 -0.4260 -0.2601 0.2601 -0.2601 0.0000 0.0000 52. (0.00000) RY*( 5) C 5 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 53. (0.00001) RY*( 6) C 5 s( 5.67%)p 1.19( 6.76%)d15.43( 87.57%) 54. (0.00001) RY*( 7) C 5 s( 5.14%)p 1.31( 6.72%)d17.15( 88.14%) 55. (0.00001) RY*( 8) C 5 s( 4.78%)p 1.40( 6.68%)d18.51( 88.54%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.98%)d49.50( 98.02%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.98%)d49.47( 98.02%) 58. (0.00062) RY*( 1) H 6 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.1749 0.0997 -0.0997 59. (0.00007) RY*( 2) H 6 s( 4.86%)p19.57( 95.14%) 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. (0.00062) RY*( 1) H 7 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.0997 0.0997 -0.1749 63. (0.00007) RY*( 2) H 7 s( 4.86%)p19.57( 95.14%) 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. (0.00062) RY*( 1) H 8 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.0997 0.1749 -0.0997 67. (0.00007) RY*( 2) H 8 s( 4.86%)p19.57( 95.14%) 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. (0.00121) RY*( 1) C 9 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7681 0.0671 0.0122 0.3561 0.0122 0.3561 -0.0122 -0.3561 0.0893 -0.0893 -0.0893 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.6699 0.0041 0.6839 0.0001 0.0141 -0.0037 -0.1781 0.1745 0.1453 0.0026 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.4030 0.0022 0.3786 0.0046 0.7816 -0.2036 -0.0986 -0.1050 -0.0026 0.1453 73. (0.00014) RY*( 4) C 9 s( 25.17%)p 2.17( 54.53%)d 0.81( 20.30%) 0.0000 0.0319 0.4965 0.0647 0.0160 -0.4260 0.0160 -0.4260 -0.0160 0.4260 0.2601 -0.2601 -0.2601 0.0000 0.0000 74. (0.00000) RY*( 5) C 9 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 75. (0.00001) RY*( 6) C 9 s( 5.67%)p 1.19( 6.76%)d15.43( 87.57%) 76. (0.00001) RY*( 7) C 9 s( 5.14%)p 1.31( 6.72%)d17.15( 88.14%) 77. (0.00001) RY*( 8) C 9 s( 4.78%)p 1.40( 6.68%)d18.51( 88.54%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.98%)d49.50( 98.02%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.98%)d49.47( 98.02%) 80. (0.00062) RY*( 1) H 10 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.0997 -0.1749 0.0997 81. (0.00007) RY*( 2) H 10 s( 4.86%)p19.57( 95.14%) 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. (0.00062) RY*( 1) H 11 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.1749 -0.0997 0.0997 85. (0.00007) RY*( 2) H 11 s( 4.86%)p19.57( 95.14%) 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. (0.00062) RY*( 1) H 12 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.0997 -0.0997 0.1749 89. (0.00007) RY*( 2) H 12 s( 4.86%)p19.57( 95.14%) 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. (0.00121) RY*( 1) C 13 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7681 0.0671 -0.0122 -0.3561 -0.0122 -0.3561 -0.0122 -0.3561 0.0893 0.0893 0.0893 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.6699 0.0041 0.6839 -0.0001 -0.0141 0.0037 -0.1781 0.1745 -0.1453 -0.0026 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.4030 -0.0022 -0.3786 0.0046 0.7816 -0.2036 0.0986 0.1050 -0.0026 0.1453 95. (0.00014) RY*( 4) C 13 s( 25.17%)p 2.17( 54.53%)d 0.81( 20.30%) 0.0000 0.0319 0.4965 0.0647 -0.0160 0.4260 -0.0160 0.4260 -0.0160 0.4260 0.2601 0.2601 0.2601 0.0000 0.0000 96. (0.00000) RY*( 5) C 13 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 97. (0.00001) RY*( 6) C 13 s( 5.67%)p 1.19( 6.76%)d15.43( 87.57%) 98. (0.00001) RY*( 7) C 13 s( 5.14%)p 1.31( 6.72%)d17.15( 88.14%) 99. (0.00001) RY*( 8) C 13 s( 4.78%)p 1.40( 6.68%)d18.51( 88.54%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.98%)d49.50( 98.02%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.98%)d49.47( 98.02%) 102. (0.00062) RY*( 1) H 14 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.1749 0.0997 0.0997 103. (0.00007) RY*( 2) H 14 s( 4.86%)p19.57( 95.14%) 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. (0.00062) RY*( 1) H 15 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.0997 0.0997 0.1749 107. (0.00007) RY*( 2) H 15 s( 4.86%)p19.57( 95.14%) 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. (0.00062) RY*( 1) H 16 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.0997 0.1749 0.0997 111. (0.00007) RY*( 2) H 16 s( 4.86%)p19.57( 95.14%) 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. (0.00528) RY*( 1) P 17 s( 0.00%)p 1.00( 2.77%)d35.07( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1050 0.1292 0.9860 0.0000 0.0000 0.0000 0.0000 115. (0.00528) RY*( 2) P 17 s( 0.00%)p 1.00( 2.77%)d35.07( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1050 0.1292 0.0000 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 116. (0.00528) RY*( 3) P 17 s( 0.00%)p 1.00( 2.77%)d35.07( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1050 0.1292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 117. (0.00439) 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. (0.00439) 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. (0.00183) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0014 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. (0.00041) RY*( 7) P 17 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 -0.1287 0.0000 0.0000 0.0000 0.0000 121. (0.00041) RY*( 8) P 17 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1287 0.0000 0.0000 122. (0.00041) RY*( 9) P 17 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 0.0000 0.0000 0.0000 0.0000 -0.1287 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00449) BD*( 1) C 1 - H 2 ( 35.49%) 0.5957* C 1 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.5025 0.0137 -0.4972 -0.0124 -0.4972 -0.0124 -0.0122 -0.0122 -0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0099 0.0137 0.0137 125. (0.00449) BD*( 1) C 1 - H 3 ( 35.49%) 0.5957* C 1 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 -0.4972 -0.0124 0.5025 -0.0137 0.0098 -0.0122 0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 0.0137 -0.0099 126. (0.00449) BD*( 1) C 1 - H 4 ( 35.49%) 0.5957* C 1 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 0.5025 -0.0137 -0.4972 -0.0124 -0.0122 0.0098 0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 -0.0099 0.0137 127. (0.04291) BD*( 1) C 1 - P 17 ( 40.69%) 0.6379* C 1 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) -0.0002 -0.4919 -0.0192 0.0023 -0.5022 0.0109 0.5022 -0.0109 0.5022 -0.0109 0.0165 0.0165 -0.0165 0.0000 0.0000 ( 59.31%) -0.7701* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 -0.0001 -0.5000 0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0528 0.0528 -0.0528 0.0000 0.0000 128. (0.00449) BD*( 1) C 5 - H 6 ( 35.49%) 0.5957* C 5 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.5025 -0.0137 0.4972 0.0124 -0.4972 -0.0124 -0.0122 0.0122 0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0099 -0.0137 0.0137 129. (0.00449) BD*( 1) C 5 - H 7 ( 35.49%) 0.5957* C 5 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 0.4972 0.0124 0.5025 -0.0137 0.0098 0.0122 -0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 -0.0137 -0.0099 130. (0.00449) BD*( 1) C 5 - H 8 ( 35.49%) 0.5957* C 5 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 -0.5025 0.0137 -0.4972 -0.0124 -0.0122 -0.0098 -0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 0.0099 0.0137 131. (0.04291) BD*( 1) C 5 - P 17 ( 40.69%) 0.6379* C 5 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) -0.0002 -0.4919 -0.0192 0.0023 0.5022 -0.0109 -0.5022 0.0109 0.5022 -0.0109 0.0165 -0.0165 0.0165 0.0000 0.0000 ( 59.31%) -0.7701* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 -0.0001 -0.5000 0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0528 -0.0528 0.0528 0.0000 0.0000 132. (0.00449) BD*( 1) C 9 - H 10 ( 35.49%) 0.5957* C 9 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 0.5025 -0.0137 0.4972 0.0124 0.0122 0.0098 -0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 -0.0099 -0.0137 133. (0.00449) BD*( 1) C 9 - H 11 ( 35.49%) 0.5957* C 9 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.5025 -0.0137 -0.4972 -0.0124 0.4972 0.0124 0.0122 -0.0122 0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0099 0.0137 -0.0137 134. (0.00449) BD*( 1) C 9 - H 12 ( 35.49%) 0.5957* C 9 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 -0.4972 -0.0124 -0.5025 0.0137 -0.0098 -0.0122 -0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 0.0137 0.0099 135. (0.04291) BD*( 1) C 9 - P 17 ( 40.69%) 0.6379* C 9 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) -0.0002 -0.4919 -0.0192 0.0023 0.5022 -0.0109 0.5022 -0.0109 -0.5022 0.0109 -0.0165 0.0165 0.0165 0.0000 0.0000 ( 59.31%) -0.7701* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 -0.0001 -0.5000 0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 -0.0528 0.0528 0.0528 0.0000 0.0000 136. (0.00449) BD*( 1) C 13 - H 14 ( 35.49%) 0.5957* C 13 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.5025 0.0137 0.4972 0.0124 0.4972 0.0124 0.0122 0.0122 -0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0099 -0.0137 -0.0137 137. (0.00449) BD*( 1) C 13 - H 15 ( 35.49%) 0.5957* C 13 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 0.4972 0.0124 -0.5025 0.0137 -0.0098 0.0122 0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 -0.0137 0.0099 138. (0.00449) BD*( 1) C 13 - H 16 ( 35.49%) 0.5957* C 13 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 -0.5025 0.0137 0.4972 0.0124 0.0122 -0.0098 0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 0.0099 -0.0137 139. (0.04291) BD*( 1) C 13 - P 17 ( 40.69%) 0.6379* C 13 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) -0.0002 -0.4919 -0.0192 0.0023 -0.5022 0.0109 -0.5022 0.0109 -0.5022 0.0109 -0.0165 -0.0165 -0.0165 0.0000 0.0000 ( 59.31%) -0.7701* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 -0.0001 -0.5000 0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 -0.0528 -0.0528 -0.0528 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 54.7 45.0 54.2 46.2 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 125.3 135.0 124.2 135.0 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 54.7 225.0 54.2 223.8 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.7 225.0 54.2 226.2 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 125.3 315.0 124.2 315.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.7 45.0 54.2 43.8 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.3 315.0 125.8 316.2 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.3 135.0 125.8 133.8 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 54.7 45.0 55.8 45.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 125.3 315.0 125.8 313.8 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 54.7 225.0 55.8 225.0 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 125.3 135.0 125.8 136.2 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /125. BD*( 1) C 1 - H 3 0.61 1.01 0.022 1. BD ( 1) C 1 - H 2 /126. BD*( 1) C 1 - H 4 0.61 1.01 0.022 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 2.78 0.73 0.040 2. BD ( 1) C 1 - H 3 /124. BD*( 1) C 1 - H 2 0.61 1.01 0.022 2. BD ( 1) C 1 - H 3 /126. BD*( 1) C 1 - H 4 0.61 1.01 0.022 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.78 0.73 0.040 3. BD ( 1) C 1 - H 4 /124. BD*( 1) C 1 - H 2 0.61 1.01 0.022 3. BD ( 1) C 1 - H 4 /125. BD*( 1) C 1 - H 3 0.61 1.01 0.022 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.78 0.73 0.040 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.17 1.09 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.65 0.81 0.033 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.17 1.09 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.65 0.81 0.033 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 1.17 1.09 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.65 0.81 0.033 5. BD ( 1) C 5 - H 6 /129. BD*( 1) C 5 - H 7 0.61 1.01 0.022 5. BD ( 1) C 5 - H 6 /130. BD*( 1) C 5 - H 8 0.61 1.01 0.022 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.78 0.73 0.040 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.78 0.73 0.040 6. BD ( 1) C 5 - H 7 /128. BD*( 1) C 5 - H 6 0.61 1.01 0.022 6. BD ( 1) C 5 - H 7 /130. BD*( 1) C 5 - H 8 0.61 1.01 0.022 7. BD ( 1) C 5 - H 8 /128. BD*( 1) C 5 - H 6 0.61 1.01 0.022 7. BD ( 1) C 5 - H 8 /129. BD*( 1) C 5 - H 7 0.61 1.01 0.022 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.78 0.73 0.040 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.17 1.09 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.65 0.81 0.033 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.17 1.09 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.65 0.81 0.033 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.17 1.09 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.65 0.81 0.033 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.78 0.73 0.040 9. BD ( 1) C 9 - H 10 /133. BD*( 1) C 9 - H 11 0.61 1.01 0.022 9. BD ( 1) C 9 - H 10 /134. BD*( 1) C 9 - H 12 0.61 1.01 0.022 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.78 0.73 0.040 10. BD ( 1) C 9 - H 11 /132. BD*( 1) C 9 - H 10 0.61 1.01 0.022 10. BD ( 1) C 9 - H 11 /134. BD*( 1) C 9 - H 12 0.61 1.01 0.022 11. BD ( 1) C 9 - H 12 /132. BD*( 1) C 9 - H 10 0.61 1.01 0.022 11. BD ( 1) C 9 - H 12 /133. BD*( 1) C 9 - H 11 0.61 1.01 0.022 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.78 0.73 0.040 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.17 1.09 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.65 0.81 0.033 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.17 1.09 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.65 0.81 0.033 12. BD ( 1) C 9 - P 17 /137. BD*( 1) C 13 - H 15 1.17 1.09 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.65 0.81 0.033 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.78 0.73 0.040 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 13 - H 15 0.61 1.01 0.022 13. BD ( 1) C 13 - H 14 /138. BD*( 1) C 13 - H 16 0.61 1.01 0.022 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.78 0.73 0.040 14. BD ( 1) C 13 - H 15 /136. BD*( 1) C 13 - H 14 0.61 1.01 0.022 14. BD ( 1) C 13 - H 15 /138. BD*( 1) C 13 - H 16 0.61 1.01 0.022 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.78 0.73 0.040 15. BD ( 1) C 13 - H 16 /136. BD*( 1) C 13 - H 14 0.61 1.01 0.022 15. BD ( 1) C 13 - H 16 /137. BD*( 1) C 13 - H 15 0.61 1.01 0.022 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.17 1.09 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.65 0.81 0.033 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.17 1.09 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.65 0.81 0.033 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.17 1.09 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.65 0.81 0.033 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.57 10.81 0.070 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.57 10.81 0.070 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.57 10.81 0.070 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.57 10.81 0.070 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.57 10.81 0.070 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.57 10.81 0.070 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.57 10.81 0.070 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.57 10.81 0.070 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.57 10.81 0.070 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.57 10.81 0.070 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.57 10.81 0.070 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.57 10.81 0.070 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.49 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.49 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.49 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.49 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 1.98403 -0.70039 139(v),125(g),126(g) 2. BD ( 1) C 1 - H 3 1.98403 -0.70039 131(v),124(g),126(g) 3. BD ( 1) C 1 - H 4 1.98403 -0.70039 135(v),124(g),125(g) 4. BD ( 1) C 1 - P 17 1.98013 -0.78075 131(g),135(g),139(g),129(v) 132(v),136(v) 5. BD ( 1) C 5 - H 6 1.98403 -0.70039 135(v),129(g),130(g) 6. BD ( 1) C 5 - H 7 1.98403 -0.70039 127(v),128(g),130(g) 7. BD ( 1) C 5 - H 8 1.98403 -0.70039 139(v),128(g),129(g) 8. BD ( 1) C 5 - P 17 1.98013 -0.78075 127(g),135(g),139(g),125(v) 133(v),138(v) 9. BD ( 1) C 9 - H 10 1.98403 -0.70039 127(v),133(g),134(g) 10. BD ( 1) C 9 - H 11 1.98403 -0.70039 131(v),132(g),134(g) 11. BD ( 1) C 9 - H 12 1.98403 -0.70039 139(v),132(g),133(g) 12. BD ( 1) C 9 - P 17 1.98013 -0.78075 127(g),131(g),139(g),126(v) 128(v),137(v) 13. BD ( 1) C 13 - H 14 1.98403 -0.70039 127(v),137(g),138(g) 14. BD ( 1) C 13 - H 15 1.98403 -0.70039 135(v),136(g),138(g) 15. BD ( 1) C 13 - H 16 1.98403 -0.70039 131(v),136(g),137(g) 16. BD ( 1) C 13 - P 17 1.98013 -0.78075 127(g),131(g),135(g),124(v) 130(v),134(v) 17. CR ( 1) C 1 1.99940 -10.24574 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99940 -10.24574 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99940 -10.24574 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99940 -10.24574 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.50071 22. CR ( 2) P 17 1.99873 -7.46098 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99984 -4.95994 24. CR ( 4) P 17 1.99984 -4.95994 25. CR ( 5) P 17 1.99984 -4.95994 26. RY*( 1) C 1 0.00121 0.95273 27. RY*( 2) C 1 0.00094 0.64577 28. RY*( 3) C 1 0.00094 0.64577 29. RY*( 4) C 1 0.00014 0.85809 30. RY*( 5) C 1 0.00000 4.05241 31. RY*( 6) C 1 0.00001 2.06126 32. RY*( 7) C 1 0.00001 2.07689 33. RY*( 8) C 1 0.00001 2.08769 34. RY*( 9) C 1 0.00001 1.76720 35. RY*( 10) C 1 0.00001 1.76716 36. RY*( 1) H 2 0.00062 0.56297 37. RY*( 2) H 2 0.00007 2.07603 38. RY*( 3) H 2 0.00005 2.15794 39. RY*( 4) H 2 0.00000 2.86065 40. RY*( 1) H 3 0.00062 0.56297 41. RY*( 2) H 3 0.00007 2.07603 42. RY*( 3) H 3 0.00005 2.15794 43. RY*( 4) H 3 0.00000 2.86065 44. RY*( 1) H 4 0.00062 0.56297 45. RY*( 2) H 4 0.00007 2.07603 46. RY*( 3) H 4 0.00005 2.15794 47. RY*( 4) H 4 0.00000 2.86065 48. RY*( 1) C 5 0.00121 0.95273 49. RY*( 2) C 5 0.00094 0.64577 50. RY*( 3) C 5 0.00094 0.64577 51. RY*( 4) C 5 0.00014 0.85809 52. RY*( 5) C 5 0.00000 4.05241 53. RY*( 6) C 5 0.00001 2.06126 54. RY*( 7) C 5 0.00001 2.07689 55. RY*( 8) C 5 0.00001 2.08769 56. RY*( 9) C 5 0.00001 1.76720 57. RY*( 10) C 5 0.00001 1.76716 58. RY*( 1) H 6 0.00062 0.56297 59. RY*( 2) H 6 0.00007 2.07603 60. RY*( 3) H 6 0.00005 2.15794 61. RY*( 4) H 6 0.00000 2.86065 62. RY*( 1) H 7 0.00062 0.56297 63. RY*( 2) H 7 0.00007 2.07603 64. RY*( 3) H 7 0.00005 2.15794 65. RY*( 4) H 7 0.00000 2.86065 66. RY*( 1) H 8 0.00062 0.56297 67. RY*( 2) H 8 0.00007 2.07603 68. RY*( 3) H 8 0.00005 2.15794 69. RY*( 4) H 8 0.00000 2.86065 70. RY*( 1) C 9 0.00121 0.95273 71. RY*( 2) C 9 0.00094 0.64577 72. RY*( 3) C 9 0.00094 0.64577 73. RY*( 4) C 9 0.00014 0.85809 74. RY*( 5) C 9 0.00000 4.05241 75. RY*( 6) C 9 0.00001 2.06126 76. RY*( 7) C 9 0.00001 2.07689 77. RY*( 8) C 9 0.00001 2.08769 78. RY*( 9) C 9 0.00001 1.76720 79. RY*( 10) C 9 0.00001 1.76716 80. RY*( 1) H 10 0.00062 0.56297 81. RY*( 2) H 10 0.00007 2.07603 82. RY*( 3) H 10 0.00005 2.15794 83. RY*( 4) H 10 0.00000 2.86065 84. RY*( 1) H 11 0.00062 0.56297 85. RY*( 2) H 11 0.00007 2.07603 86. RY*( 3) H 11 0.00005 2.15794 87. RY*( 4) H 11 0.00000 2.86065 88. RY*( 1) H 12 0.00062 0.56297 89. RY*( 2) H 12 0.00007 2.07603 90. RY*( 3) H 12 0.00005 2.15794 91. RY*( 4) H 12 0.00000 2.86065 92. RY*( 1) C 13 0.00121 0.95273 93. RY*( 2) C 13 0.00094 0.64577 94. RY*( 3) C 13 0.00094 0.64577 95. RY*( 4) C 13 0.00014 0.85809 96. RY*( 5) C 13 0.00000 4.05241 97. RY*( 6) C 13 0.00001 2.06126 98. RY*( 7) C 13 0.00001 2.07689 99. RY*( 8) C 13 0.00001 2.08769 100. RY*( 9) C 13 0.00001 1.76720 101. RY*( 10) C 13 0.00001 1.76716 102. RY*( 1) H 14 0.00062 0.56297 103. RY*( 2) H 14 0.00007 2.07603 104. RY*( 3) H 14 0.00005 2.15794 105. RY*( 4) H 14 0.00000 2.86065 106. RY*( 1) H 15 0.00062 0.56297 107. RY*( 2) H 15 0.00007 2.07603 108. RY*( 3) H 15 0.00005 2.15794 109. RY*( 4) H 15 0.00000 2.86065 110. RY*( 1) H 16 0.00062 0.56297 111. RY*( 2) H 16 0.00007 2.07603 112. RY*( 3) H 16 0.00005 2.15794 113. RY*( 4) H 16 0.00000 2.86065 114. RY*( 1) P 17 0.00528 0.85497 115. RY*( 2) P 17 0.00528 0.85497 116. RY*( 3) P 17 0.00528 0.85497 117. RY*( 4) P 17 0.00439 0.65132 118. RY*( 5) P 17 0.00439 0.65132 119. RY*( 6) P 17 0.00183 0.50178 120. RY*( 7) P 17 0.00041 0.23356 121. RY*( 8) P 17 0.00041 0.23356 122. RY*( 9) P 17 0.00041 0.23356 123. RY*( 10) P 17 0.00000 3.25128 124. BD*( 1) C 1 - H 2 0.00449 0.31337 125. BD*( 1) C 1 - H 3 0.00449 0.31337 126. BD*( 1) C 1 - H 4 0.00449 0.31337 127. BD*( 1) C 1 - P 17 0.04291 0.02934 128. BD*( 1) C 5 - H 6 0.00449 0.31337 129. BD*( 1) C 5 - H 7 0.00449 0.31337 130. BD*( 1) C 5 - H 8 0.00449 0.31337 131. BD*( 1) C 5 - P 17 0.04291 0.02934 132. BD*( 1) C 9 - H 10 0.00449 0.31337 133. BD*( 1) C 9 - H 11 0.00449 0.31337 134. BD*( 1) C 9 - H 12 0.00449 0.31337 135. BD*( 1) C 9 - P 17 0.04291 0.02934 136. BD*( 1) C 13 - H 14 0.00449 0.31337 137. BD*( 1) C 13 - H 15 0.00449 0.31337 138. BD*( 1) C 13 - H 16 0.00449 0.31337 139. BD*( 1) C 13 - P 17 0.04291 0.02934 ------------------------------- Total Lewis 49.72475 ( 99.4495%) Valence non-Lewis 0.22551 ( 0.4510%) Rydberg non-Lewis 0.04974 ( 0.0995%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006013698 -0.008585187 0.014935348 2 1 -0.005177881 -0.007299787 -0.013590057 3 1 -0.005165571 0.015421706 -0.000524256 4 1 0.016258842 0.000322921 -0.000576880 5 6 -0.006109329 0.017193332 -0.000007358 6 1 0.016262157 -0.000570777 -0.000058841 7 1 -0.005078134 -0.008148002 0.013138097 8 1 -0.005174566 -0.008193485 -0.013072019 9 6 0.018246349 0.000028746 -0.000067182 10 1 -0.005922505 -0.007552935 0.013140171 11 1 -0.006006626 0.015123076 -0.000004144 12 1 -0.006018937 -0.007598417 -0.013069945 13 6 -0.006123323 -0.008636892 -0.014860808 14 1 -0.005077649 -0.007252512 0.013653042 15 1 0.016262642 0.000324713 0.000456103 16 1 -0.005161771 0.015423499 0.000508727 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018246349 RMS 0.009402943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016261344 RMS 0.006229608 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06152 0.06152 0.06152 Eigenvalues --- 0.06152 0.06152 0.06152 0.06152 0.06152 Eigenvalues --- 0.14671 0.14671 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24602 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.38855014D-03 EMin= 8.99690489D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636180 RMS(Int)= 0.00003705 Iteration 2 RMS(Cart)= 0.00005342 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R2 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R3 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R4 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R5 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R6 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R7 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R8 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R9 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R10 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R11 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R12 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R13 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R14 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R15 2.02201 0.01626 0.00000 0.04272 0.04272 2.06472 R16 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 A1 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A2 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A3 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A4 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A5 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A6 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A7 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A8 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A9 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A10 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A11 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A12 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A13 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A14 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A15 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A16 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A17 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A18 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A19 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A20 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A21 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A22 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A23 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A24 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.016261 0.000450 NO RMS Force 0.006230 0.000300 NO Maximum Displacement 0.042326 0.001800 NO RMS Displacement 0.016365 0.001200 NO Predicted change in Energy=-4.287425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033700 2.256039 -1.489221 2 1 0 -1.398536 1.741466 -2.381350 3 1 0 -1.397699 3.286221 -1.493051 4 1 0 0.058872 2.259707 -1.496629 5 6 0 -1.024165 -0.314368 0.000734 6 1 0 0.068430 -0.316551 -0.003282 7 1 0 -1.382422 -0.831700 0.893931 8 1 0 -1.388978 -0.834792 -0.888003 9 6 0 -3.452698 1.397133 0.006699 10 1 0 -3.816484 0.883697 0.899910 11 1 0 -3.822203 2.425360 0.006274 12 1 0 -3.823040 0.880605 -0.882024 13 6 0 -1.022770 2.261194 1.481789 14 1 0 -1.381024 1.749725 2.378358 15 1 0 0.069828 2.264874 1.481144 16 1 0 -1.386743 3.291388 1.484722 17 15 0 -1.633333 1.400000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092604 0.000000 3 H 1.092604 1.781949 0.000000 4 H 1.092604 1.781949 1.781949 0.000000 5 C 2.971034 3.168742 3.916013 3.168742 0.000000 6 H 3.168742 3.470248 4.165202 2.977798 1.092604 7 H 3.916013 4.165202 4.759747 4.165202 1.092604 8 H 3.168742 2.977798 4.165202 3.470248 1.092604 9 C 2.971034 3.168742 3.168742 3.916013 2.971034 10 H 3.916013 4.165202 4.165202 4.759747 3.168742 11 H 3.168742 3.470248 2.977798 4.165202 3.916013 12 H 3.168742 2.977798 3.470248 4.165202 3.168742 13 C 2.971034 3.916013 3.168742 3.168742 2.971034 14 H 3.916013 4.759747 4.165202 4.165202 3.168742 15 H 3.168742 4.165202 3.470248 2.977798 3.168742 16 H 3.168742 4.165202 2.977798 3.470248 3.916013 17 P 1.819380 2.417138 2.417138 2.417138 1.819380 6 7 8 9 10 6 H 0.000000 7 H 1.781949 0.000000 8 H 1.781949 1.781949 0.000000 9 C 3.916013 3.168742 3.168742 0.000000 10 H 4.165202 2.977798 3.470248 1.092604 0.000000 11 H 4.759747 4.165202 4.165202 1.092604 1.781949 12 H 4.165202 3.470248 2.977798 1.092604 1.781949 13 C 3.168742 3.168742 3.916013 2.971034 3.168742 14 H 3.470248 2.977798 4.165202 3.168742 2.977798 15 H 2.977798 3.470248 4.165202 3.916013 4.165202 16 H 4.165202 4.165202 4.759747 3.168742 3.470248 17 P 2.417138 2.417138 2.417138 1.819380 2.417138 11 12 13 14 15 11 H 0.000000 12 H 1.781949 0.000000 13 C 3.168742 3.916013 0.000000 14 H 3.470248 4.165202 1.092604 0.000000 15 H 4.165202 4.759747 1.092604 1.781949 0.000000 16 H 2.977798 4.165202 1.092604 1.781949 1.781949 17 P 2.417138 2.417138 1.819380 2.417138 2.417138 16 17 16 H 0.000000 17 P 2.417138 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 1.050419 1.050419 1.050419 2 1 0 1.682825 0.422796 1.682825 3 1 0 1.682825 1.682825 0.422796 4 1 0 0.422796 1.682825 1.682825 5 6 0 -1.050419 -1.050419 1.050419 6 1 0 -1.682825 -0.422796 1.682825 7 1 0 -1.682825 -1.682825 0.422796 8 1 0 -0.422796 -1.682825 1.682825 9 6 0 1.050419 -1.050419 -1.050419 10 1 0 0.422796 -1.682825 -1.682825 11 1 0 1.682825 -0.422796 -1.682825 12 1 0 1.682825 -1.682825 -0.422796 13 6 0 -1.050419 1.050419 -1.050419 14 1 0 -1.682825 0.422796 -1.682825 15 1 0 -1.682825 1.682825 -0.422796 16 1 0 -0.422796 1.682825 -1.682825 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3024675 3.3024675 3.3024675 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 262.4782446005 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= 3.45D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_PMe4_6-31G_dp_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 0.707107 Ang= 90.00 deg. Initial guess 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) 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 symmetry-blocked form, NReq=59284359. 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) = -500.826992154 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000825624 -0.001178665 0.002050482 2 1 0.000107252 0.000154184 -0.000573514 3 1 0.000107395 0.000418039 -0.000421786 4 1 0.000356187 0.000242703 -0.000422397 5 6 -0.000838753 0.002360482 -0.000001010 6 1 0.000358888 -0.000485173 -0.000000478 7 1 0.000111072 -0.000573164 0.000152772 8 1 0.000109952 -0.000573692 -0.000151595 9 6 0.002505051 0.000003947 -0.000009223 10 1 -0.000576629 -0.000088509 0.000154461 11 1 -0.000577606 0.000174818 0.000001822 12 1 -0.000577749 -0.000089037 -0.000149906 13 6 -0.000840674 -0.001185764 -0.002040249 14 1 0.000111467 0.000156172 0.000572170 15 1 0.000359283 0.000244163 0.000418920 16 1 0.000110490 0.000419499 0.000419531 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505051 RMS 0.000760184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773073 RMS 0.000347510 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.22D-03 DEPred=-4.29D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4708D-01 Trust test= 9.85D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06116 0.06116 0.06116 Eigenvalues --- 0.06116 0.06116 0.06116 0.06116 0.06116 Eigenvalues --- 0.14671 0.14671 0.15797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24530 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37615 RFO step: Lambda=-4.75029346D-05 EMin= 8.99690489D-03 Quartic linear search produced a step of 0.03026. Iteration 1 RMS(Cart)= 0.00155317 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R2 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R3 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R4 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R5 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R6 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R7 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R8 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R9 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R10 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R11 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R12 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R13 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R14 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R15 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R16 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 A1 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A2 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A3 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A4 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A5 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A6 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A7 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A8 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A9 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A10 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A11 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A12 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A13 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A14 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A15 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A16 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A17 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A18 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A19 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A20 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A21 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A22 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A23 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A24 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.003596 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-2.680991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034266 2.255231 -1.487815 2 1 0 -1.397674 1.742692 -2.382526 3 1 0 -1.396838 3.286620 -1.494704 4 1 0 0.058953 2.260656 -1.498279 5 6 0 -1.024740 -0.312749 0.000733 6 1 0 0.068521 -0.318454 -0.003279 7 1 0 -1.381554 -0.833327 0.893454 8 1 0 -1.388106 -0.836418 -0.887526 9 6 0 -3.450981 1.397136 0.006692 10 1 0 -3.818310 0.883969 0.899439 11 1 0 -3.824026 2.424806 0.006282 12 1 0 -3.824863 0.880878 -0.881541 13 6 0 -1.023346 2.260382 1.480390 14 1 0 -1.380154 1.750956 2.379524 15 1 0 0.069921 2.265829 1.482791 16 1 0 -1.385870 3.291793 1.486366 17 15 0 -1.633333 1.400000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 H 1.093283 1.780994 0.000000 4 H 1.093283 1.780994 1.780994 0.000000 5 C 2.968230 3.169202 3.915385 3.169202 0.000000 6 H 3.169202 3.472588 4.167515 2.981095 1.093283 7 H 3.915385 4.167515 4.762089 4.167515 1.093283 8 H 3.169202 2.981095 4.167515 3.472588 1.093283 9 C 2.968230 3.169202 3.169202 3.915385 2.968230 10 H 3.915385 4.167515 4.167515 4.762089 3.169202 11 H 3.169202 3.472588 2.981095 4.167515 3.915385 12 H 3.169202 2.981095 3.472588 4.167515 3.169202 13 C 2.968230 3.915385 3.169202 3.169202 2.968230 14 H 3.915385 4.762089 4.167515 4.167515 3.169202 15 H 3.169202 4.167515 3.472588 2.981095 3.169202 16 H 3.169202 4.167515 2.981095 3.472588 3.915385 17 P 1.817662 2.418554 2.418554 2.418554 1.817662 6 7 8 9 10 6 H 0.000000 7 H 1.780994 0.000000 8 H 1.780994 1.780994 0.000000 9 C 3.915385 3.169202 3.169202 0.000000 10 H 4.167515 2.981095 3.472588 1.093283 0.000000 11 H 4.762089 4.167515 4.167515 1.093283 1.780994 12 H 4.167515 3.472588 2.981095 1.093283 1.780994 13 C 3.169202 3.169202 3.915385 2.968230 3.169202 14 H 3.472588 2.981095 4.167515 3.169202 2.981095 15 H 2.981095 3.472588 4.167515 3.915385 4.167515 16 H 4.167515 4.167515 4.762089 3.169202 3.472588 17 P 2.418554 2.418554 2.418554 1.817662 2.418554 11 12 13 14 15 11 H 0.000000 12 H 1.780994 0.000000 13 C 3.169202 3.915385 0.000000 14 H 3.472588 4.167515 1.093283 0.000000 15 H 4.167515 4.762089 1.093283 1.780994 0.000000 16 H 2.981095 4.167515 1.093283 1.780994 1.780994 17 P 2.418554 2.418554 1.817662 2.418554 2.418554 16 17 16 H 0.000000 17 P 2.418554 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 1.049428 1.049428 1.049428 2 1 0 1.683653 0.424299 1.683653 3 1 0 1.683653 1.683653 0.424299 4 1 0 0.424299 1.683653 1.683653 5 6 0 -1.049428 -1.049428 1.049428 6 1 0 -1.683653 -0.424299 1.683653 7 1 0 -1.683653 -1.683653 0.424299 8 1 0 -0.424299 -1.683653 1.683653 9 6 0 1.049428 -1.049428 -1.049428 10 1 0 0.424299 -1.683653 -1.683653 11 1 0 1.683653 -0.424299 -1.683653 12 1 0 1.683653 -1.683653 -0.424299 13 6 0 -1.049428 1.049428 -1.049428 14 1 0 -1.683653 0.424299 -1.683653 15 1 0 -1.683653 1.683653 -0.424299 16 1 0 -0.424299 1.683653 -1.683653 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3055923 3.3055923 3.3055923 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 262.5631562578 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= 3.43D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_PMe4_6-31G_dp_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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. SCF Done: E(RB3LYP) = -500.827026576 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238464 -0.000340433 0.000592239 2 1 0.000065655 0.000093332 -0.000049145 3 1 0.000065602 -0.000004524 -0.000105416 4 1 -0.000026668 0.000060503 -0.000105190 5 6 -0.000242256 0.000681776 -0.000000292 6 1 -0.000025993 -0.000121495 0.000000306 7 1 0.000065915 -0.000088861 -0.000056530 8 1 0.000066330 -0.000088665 0.000056351 9 6 0.000723532 0.000001140 -0.000002664 10 1 -0.000106038 0.000032322 -0.000056107 11 1 -0.000105675 -0.000065339 0.000000502 12 1 -0.000105622 0.000032517 0.000056774 13 6 -0.000242811 -0.000342483 -0.000589283 14 1 0.000066013 0.000093501 0.000048336 15 1 -0.000025894 0.000060868 0.000105173 16 1 0.000066376 -0.000004159 0.000104946 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723532 RMS 0.000211404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406200 RMS 0.000112684 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.44D-05 DEPred=-2.68D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 7.5189D-01 5.3111D-02 Trust test= 1.28D+00 RLast= 1.77D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06083 0.06083 0.06083 Eigenvalues --- 0.06083 0.06083 0.06083 0.06083 0.06083 Eigenvalues --- 0.11904 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22733 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.73861348D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36700 -0.36700 Iteration 1 RMS(Cart)= 0.00059512 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R2 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R3 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R4 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R5 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R6 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R7 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R8 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R9 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R10 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R11 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R12 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R13 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R14 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R15 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R16 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 A1 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A2 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A3 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A4 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A5 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A6 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A7 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A8 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A9 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A10 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A11 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A12 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A13 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A14 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A15 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A16 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A17 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A18 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A19 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A20 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A21 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A22 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A23 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A24 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002365 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-3.692355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034679 2.254642 -1.486791 2 1 0 -1.397494 1.742947 -2.382283 3 1 0 -1.396657 3.286281 -1.494802 4 1 0 0.058574 2.260712 -1.498377 5 6 0 -1.025159 -0.311570 0.000732 6 1 0 0.068142 -0.318569 -0.003278 7 1 0 -1.381375 -0.833244 0.893111 8 1 0 -1.387925 -0.836333 -0.887184 9 6 0 -3.449729 1.397138 0.006688 10 1 0 -3.818293 0.884166 0.899096 11 1 0 -3.824007 2.424411 0.006282 12 1 0 -3.824843 0.881077 -0.881199 13 6 0 -1.023766 2.259789 1.479371 14 1 0 -1.379975 1.751210 2.379279 15 1 0 0.069542 2.265885 1.482890 16 1 0 -1.385689 3.291455 1.486465 17 15 0 -1.633333 1.400000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093331 0.000000 3 H 1.093331 1.780310 0.000000 4 H 1.093331 1.780310 1.780310 0.000000 5 C 2.966186 3.168350 3.913971 3.168350 0.000000 6 H 3.168350 3.472406 4.167161 2.981292 1.093331 7 H 3.913971 4.167161 4.761602 4.167161 1.093331 8 H 3.168350 2.981292 4.167161 3.472406 1.093331 9 C 2.966186 3.168350 3.168350 3.913971 2.966186 10 H 3.913971 4.167161 4.167161 4.761602 3.168350 11 H 3.168350 3.472406 2.981292 4.167161 3.913971 12 H 3.168350 2.981292 3.472406 4.167161 3.168350 13 C 2.966186 3.913971 3.168350 3.168350 2.966186 14 H 3.913971 4.761602 4.167161 4.167161 3.168350 15 H 3.168350 4.167161 3.472406 2.981292 3.168350 16 H 3.168350 4.167161 2.981292 3.472406 3.913971 17 P 1.816411 2.418369 2.418369 2.418369 1.816411 6 7 8 9 10 6 H 0.000000 7 H 1.780310 0.000000 8 H 1.780310 1.780310 0.000000 9 C 3.913971 3.168350 3.168350 0.000000 10 H 4.167161 2.981292 3.472406 1.093331 0.000000 11 H 4.761602 4.167161 4.167161 1.093331 1.780310 12 H 4.167161 3.472406 2.981292 1.093331 1.780310 13 C 3.168350 3.168350 3.913971 2.966186 3.168350 14 H 3.472406 2.981292 4.167161 3.168350 2.981292 15 H 2.981292 3.472406 4.167161 3.913971 4.167161 16 H 4.167161 4.167161 4.761602 3.168350 3.472406 17 P 2.418369 2.418369 2.418369 1.816411 2.418369 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 C 3.168350 3.913971 0.000000 14 H 3.472406 4.167161 1.093331 0.000000 15 H 4.167161 4.761602 1.093331 1.780310 0.000000 16 H 2.981292 4.167161 1.093331 1.780310 1.780310 17 P 2.418369 2.418369 1.816411 2.418369 2.418369 16 17 16 H 0.000000 17 P 2.418369 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 1.048705 1.048705 1.048705 2 1 0 1.683480 0.424611 1.683480 3 1 0 1.683480 1.683480 0.424611 4 1 0 0.424611 1.683480 1.683480 5 6 0 -1.048705 -1.048705 1.048705 6 1 0 -1.683480 -0.424611 1.683480 7 1 0 -1.683480 -1.683480 0.424611 8 1 0 -0.424611 -1.683480 1.683480 9 6 0 1.048705 -1.048705 -1.048705 10 1 0 0.424611 -1.683480 -1.683480 11 1 0 1.683480 -0.424611 -1.683480 12 1 0 1.683480 -1.683480 -0.424611 13 6 0 -1.048705 1.048705 -1.048705 14 1 0 -1.683480 0.424611 -1.683480 15 1 0 -1.683480 1.683480 -0.424611 16 1 0 -0.424611 1.683480 -1.683480 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088983 3.3088983 3.3088983 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 262.6750283409 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_PMe4_6-31G_dp_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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. SCF Done: E(RB3LYP) = -500.827030371 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002296 0.000003278 -0.000005702 2 1 0.000011429 0.000016138 0.000022647 3 1 0.000011405 -0.000027700 -0.000002562 4 1 -0.000029931 0.000001431 -0.000002460 5 6 0.000002332 -0.000006564 0.000000003 6 1 -0.000029914 -0.000003012 0.000000115 7 1 0.000011259 0.000011607 -0.000025347 8 1 0.000011445 0.000011695 0.000025223 9 6 -0.000006966 -0.000000011 0.000000026 10 1 0.000007061 0.000014566 -0.000025336 11 1 0.000007224 -0.000029185 0.000000024 12 1 0.000007247 0.000014653 0.000025233 13 6 0.000002338 0.000003297 0.000005674 14 1 0.000011262 0.000016059 -0.000022786 15 1 -0.000029912 0.000001440 0.000002675 16 1 0.000011424 -0.000027691 0.000002574 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029931 RMS 0.000014714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029895 RMS 0.000012012 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.79D-06 DEPred=-3.69D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-03 DXNew= 7.5189D-01 2.2567D-02 Trust test= 1.03D+00 RLast= 7.52D-03 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06071 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06071 0.06071 Eigenvalues --- 0.11733 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22785 Eigenvalues --- 0.24602 0.24602 0.24602 0.37181 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.01052133D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10900 -0.14906 0.04006 Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R2 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R3 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R4 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R5 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R6 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R7 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R8 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R9 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R10 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R11 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R12 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R13 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R14 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R15 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R16 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 A1 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A2 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A3 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A4 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A5 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A6 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A7 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A8 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A9 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A10 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A11 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A12 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A13 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A14 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A15 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A16 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A17 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A18 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A19 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A20 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A21 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A22 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A23 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A24 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.742013D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0103 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0103 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9283 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0103 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9283 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9283 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0103 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0103 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9283 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0103 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9283 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9283 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0103 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0103 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9283 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0103 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9283 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9283 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0103 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0103 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9283 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0103 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9283 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9283 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 180.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034679 2.254642 -1.486791 2 1 0 -1.397494 1.742947 -2.382283 3 1 0 -1.396657 3.286281 -1.494802 4 1 0 0.058574 2.260712 -1.498377 5 6 0 -1.025159 -0.311570 0.000732 6 1 0 0.068142 -0.318569 -0.003278 7 1 0 -1.381375 -0.833244 0.893111 8 1 0 -1.387925 -0.836333 -0.887184 9 6 0 -3.449729 1.397138 0.006688 10 1 0 -3.818293 0.884166 0.899096 11 1 0 -3.824007 2.424411 0.006282 12 1 0 -3.824843 0.881077 -0.881199 13 6 0 -1.023766 2.259789 1.479371 14 1 0 -1.379975 1.751210 2.379279 15 1 0 0.069542 2.265885 1.482890 16 1 0 -1.385689 3.291455 1.486465 17 15 0 -1.633333 1.400000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093331 0.000000 3 H 1.093331 1.780310 0.000000 4 H 1.093331 1.780310 1.780310 0.000000 5 C 2.966186 3.168350 3.913971 3.168350 0.000000 6 H 3.168350 3.472406 4.167161 2.981292 1.093331 7 H 3.913971 4.167161 4.761602 4.167161 1.093331 8 H 3.168350 2.981292 4.167161 3.472406 1.093331 9 C 2.966186 3.168350 3.168350 3.913971 2.966186 10 H 3.913971 4.167161 4.167161 4.761602 3.168350 11 H 3.168350 3.472406 2.981292 4.167161 3.913971 12 H 3.168350 2.981292 3.472406 4.167161 3.168350 13 C 2.966186 3.913971 3.168350 3.168350 2.966186 14 H 3.913971 4.761602 4.167161 4.167161 3.168350 15 H 3.168350 4.167161 3.472406 2.981292 3.168350 16 H 3.168350 4.167161 2.981292 3.472406 3.913971 17 P 1.816411 2.418369 2.418369 2.418369 1.816411 6 7 8 9 10 6 H 0.000000 7 H 1.780310 0.000000 8 H 1.780310 1.780310 0.000000 9 C 3.913971 3.168350 3.168350 0.000000 10 H 4.167161 2.981292 3.472406 1.093331 0.000000 11 H 4.761602 4.167161 4.167161 1.093331 1.780310 12 H 4.167161 3.472406 2.981292 1.093331 1.780310 13 C 3.168350 3.168350 3.913971 2.966186 3.168350 14 H 3.472406 2.981292 4.167161 3.168350 2.981292 15 H 2.981292 3.472406 4.167161 3.913971 4.167161 16 H 4.167161 4.167161 4.761602 3.168350 3.472406 17 P 2.418369 2.418369 2.418369 1.816411 2.418369 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 C 3.168350 3.913971 0.000000 14 H 3.472406 4.167161 1.093331 0.000000 15 H 4.167161 4.761602 1.093331 1.780310 0.000000 16 H 2.981292 4.167161 1.093331 1.780310 1.780310 17 P 2.418369 2.418369 1.816411 2.418369 2.418369 16 17 16 H 0.000000 17 P 2.418369 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 1.048705 1.048705 1.048705 2 1 0 1.683480 0.424611 1.683480 3 1 0 1.683480 1.683480 0.424611 4 1 0 0.424611 1.683480 1.683480 5 6 0 -1.048705 -1.048705 1.048705 6 1 0 -1.683480 -0.424611 1.683480 7 1 0 -1.683480 -1.683480 0.424611 8 1 0 -0.424611 -1.683480 1.683480 9 6 0 1.048705 -1.048705 -1.048705 10 1 0 0.424611 -1.683480 -1.683480 11 1 0 1.683480 -0.424611 -1.683480 12 1 0 1.683480 -1.683480 -0.424611 13 6 0 -1.048705 1.048705 -1.048705 14 1 0 -1.683480 0.424611 -1.683480 15 1 0 -1.683480 1.683480 -0.424611 16 1 0 -0.424611 1.683480 -1.683480 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088983 3.3088983 3.3088983 ********************************************************************** 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 -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19721 0.19721 0.19721 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09568 Alpha virt. eigenvalues -- 1.09568 1.09568 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75108 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19104 2.19104 2.19104 2.19404 2.19404 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67380 Alpha virt. eigenvalues -- 2.67380 2.67380 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22452 3.22452 3.24327 Alpha virt. eigenvalues -- 3.24327 3.25152 3.25152 3.25152 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27342 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 8 3PY 0.00004 0.00047 0.00027 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 19 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 20 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0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91170 127 3PX 0.00000 0.51054 128 3PY 0.00000 0.00000 0.51054 129 3PZ 0.00000 0.00000 0.00000 0.51054 130 4S 0.19961 0.00000 0.00000 0.00000 0.08836 131 4PX 0.00000 0.05786 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05786 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05786 0.00000 134 5XX -0.00854 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00854 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00854 0.00000 0.00000 0.00000 -0.00120 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04361 132 4PY 0.00000 0.04361 133 4PZ 0.00000 0.00000 0.04361 134 5XX 0.00000 0.00000 0.00000 0.00638 135 5YY 0.00000 0.00000 0.00000 -0.00058 0.00638 136 5ZZ 0.00000 0.00000 0.00000 -0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00638 137 5XY 0.00000 0.01565 138 5XZ 0.00000 0.00000 0.01565 139 5YZ 0.00000 0.00000 0.00000 0.01565 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.71154 4 2PY 0.71154 5 2PZ 0.71154 6 3S 0.69087 7 3PX 0.34143 8 3PY 0.34143 9 3PZ 0.34143 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51536 17 2S 0.27860 18 3PX 0.00442 19 3PY 0.00399 20 3PZ 0.00442 21 3 H 1S 0.51536 22 2S 0.27860 23 3PX 0.00442 24 3PY 0.00442 25 3PZ 0.00399 26 4 H 1S 0.51536 27 2S 0.27860 28 3PX 0.00399 29 3PY 0.00442 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.71154 34 2PY 0.71154 35 2PZ 0.71154 36 3S 0.69087 37 3PX 0.34143 38 3PY 0.34143 39 3PZ 0.34143 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 0.51536 47 2S 0.27860 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.71154 64 2PY 0.71154 65 2PZ 0.71154 66 3S 0.69087 67 3PX 0.34143 68 3PY 0.34143 69 3PZ 0.34143 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 0.51536 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.71154 94 2PY 0.71154 95 2PZ 0.71154 96 3S 0.69087 97 3PX 0.34143 98 3PY 0.34143 99 3PZ 0.34143 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 0.51536 107 2S 0.27860 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51536 112 2S 0.27860 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51536 117 2S 0.27860 118 3PX 0.00399 119 3PY 0.00442 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21060 127 3PX 0.79623 128 3PY 0.79623 129 3PZ 0.79623 130 4S 0.14949 131 4PX 0.13212 132 4PY 0.13212 133 4PZ 0.13212 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05764 138 5XZ 0.05764 139 5YZ 0.05764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135734 0.377506 0.377506 0.377506 -0.032265 -0.001795 2 H 0.377506 0.484061 -0.016360 -0.016360 -0.001795 -0.000137 3 H 0.377506 -0.016360 0.484061 -0.016360 0.001668 0.000006 4 H 0.377506 -0.016360 -0.016360 0.484061 -0.001795 0.000785 5 C -0.032265 -0.001795 0.001668 -0.001795 5.135734 0.377506 6 H -0.001795 -0.000137 0.000006 0.000785 0.377506 0.484061 7 H 0.001668 0.000006 -0.000029 0.000006 0.377506 -0.016360 8 H -0.001795 0.000785 0.000006 -0.000137 0.377506 -0.016360 9 C -0.032265 -0.001795 -0.001795 0.001668 -0.032265 0.001668 10 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 0.000006 11 H -0.001795 -0.000137 0.000785 0.000006 0.001668 -0.000029 12 H -0.001795 0.000785 -0.000137 0.000006 -0.001795 0.000006 13 C -0.032265 0.001668 -0.001795 -0.001795 -0.032265 -0.001795 14 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 -0.000137 15 H -0.001795 0.000006 -0.000137 0.000785 -0.001795 0.000785 16 H -0.001795 0.000006 0.000785 -0.000137 0.001668 0.000006 17 P 0.345274 -0.021436 -0.021436 -0.021436 0.345274 -0.021436 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032265 0.001668 -0.001795 -0.001795 2 H 0.000006 0.000785 -0.001795 0.000006 -0.000137 0.000785 3 H -0.000029 0.000006 -0.001795 0.000006 0.000785 -0.000137 4 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 5 C 0.377506 0.377506 -0.032265 -0.001795 0.001668 -0.001795 6 H -0.016360 -0.016360 0.001668 0.000006 -0.000029 0.000006 7 H 0.484061 -0.016360 -0.001795 0.000785 0.000006 -0.000137 8 H -0.016360 0.484061 -0.001795 -0.000137 0.000006 0.000785 9 C -0.001795 -0.001795 5.135734 0.377506 0.377506 0.377506 10 H 0.000785 -0.000137 0.377506 0.484061 -0.016360 -0.016360 11 H 0.000006 0.000006 0.377506 -0.016360 0.484061 -0.016360 12 H -0.000137 0.000785 0.377506 -0.016360 -0.016360 0.484061 13 C -0.001795 0.001668 -0.032265 -0.001795 -0.001795 0.001668 14 H 0.000785 0.000006 -0.001795 0.000785 -0.000137 0.000006 15 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001795 -0.000137 0.000785 0.000006 17 P -0.021436 -0.021436 0.345274 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032265 0.001668 -0.001795 -0.001795 0.345274 2 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 3 H -0.001795 0.000006 -0.000137 0.000785 -0.021436 4 H -0.001795 0.000006 0.000785 -0.000137 -0.021436 5 C -0.032265 -0.001795 -0.001795 0.001668 0.345274 6 H -0.001795 -0.000137 0.000785 0.000006 -0.021436 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021436 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021436 9 C -0.032265 -0.001795 0.001668 -0.001795 0.345274 10 H -0.001795 0.000785 0.000006 -0.000137 -0.021436 11 H -0.001795 -0.000137 0.000006 0.000785 -0.021436 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021436 13 C 5.135734 0.377506 0.377506 0.377506 0.345274 14 H 0.377506 0.484061 -0.016360 -0.016360 -0.021436 15 H 0.377506 -0.016360 0.484061 -0.016360 -0.021436 16 H 0.377506 -0.016360 -0.016360 0.484061 -0.021436 17 P 0.345274 -0.021436 -0.021436 -0.021436 13.150926 Mulliken charges: 1 1 C -0.510967 2 H 0.193222 3 H 0.193222 4 H 0.193222 5 C -0.510967 6 H 0.193222 7 H 0.193222 8 H 0.193222 9 C -0.510967 10 H 0.193222 11 H 0.193222 12 H 0.193222 13 C -0.510967 14 H 0.193222 15 H 0.193222 16 H 0.193222 17 P 0.725208 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068698 5 C 0.068698 9 C 0.068698 13 C 0.068698 17 P 0.725208 Electronic spatial extent (au): = 603.1288 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= -31.2638 YY= -31.2638 ZZ= -31.2638 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= 1.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8617 YYYY= -246.8617 ZZZZ= -246.8617 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3993 XXZZ= -74.3993 YYZZ= -74.3993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750283409D+02 E-N=-1.693566639125D+03 KE= 4.978534113960D+02 Symmetry A KE= 2.853337857730D+02 Symmetry B1 KE= 7.083987520766D+01 Symmetry B2 KE= 7.083987520766D+01 Symmetry B3 KE= 7.083987520766D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342852 106.043707 2 (T2)--O -10.376128 15.881644 3 (T2)--O -10.376128 15.881644 4 (T2)--O -10.376128 15.881644 5 (A1)--O -10.376123 15.882452 6 (A1)--O -6.808267 15.682459 7 (T2)--O -4.969810 14.704873 8 (T2)--O -4.969810 14.704873 9 (T2)--O -4.969810 14.704873 10 (A1)--O -0.992739 1.499388 11 (T2)--O -0.890843 1.374154 12 (T2)--O -0.890843 1.374154 13 (T2)--O -0.890843 1.374154 14 (A1)--O -0.732995 1.627646 15 (T2)--O -0.633742 1.029712 16 (T2)--O -0.633742 1.029712 17 (T2)--O -0.633742 1.029712 18 (E)--O -0.602255 0.965620 19 (E)--O -0.602255 0.965620 20 (T1)--O -0.578753 1.048111 21 (T1)--O -0.578753 1.048111 22 (T1)--O -0.578753 1.048111 23 (T2)--O -0.539279 1.381443 24 (T2)--O -0.539279 1.381443 25 (T2)--O -0.539279 1.381443 26 (T2)--V -0.110055 1.504121 27 (T2)--V -0.110055 1.504121 28 (T2)--V -0.110055 1.504121 29 (A1)--V -0.101543 0.893069 30 (A1)--V -0.051001 2.726465 31 (E)--V -0.041293 0.829334 32 (E)--V -0.041293 0.829334 33 (T2)--V -0.038246 0.863002 34 (T2)--V -0.038246 0.863002 35 (T2)--V -0.038246 0.863002 36 (T2)--V 0.006367 1.143579 37 (T2)--V 0.006367 1.143579 38 (T2)--V 0.006367 1.143579 39 (T1)--V 0.025556 1.012237 40 (T1)--V 0.025556 1.012237 41 (T1)--V 0.025556 1.012237 42 (T2)--V 0.197215 1.952179 43 (T2)--V 0.197215 1.952179 44 (T2)--V 0.197215 1.952179 45 (E)--V 0.247608 1.735113 46 (E)--V 0.247608 1.735113 47 (A1)--V 0.296713 1.650412 48 (T2)--V 0.435784 1.925067 49 (T2)--V 0.435784 1.925067 50 (T2)--V 0.435784 1.925067 51 (T2)--V 0.467388 1.878558 52 (T2)--V 0.467388 1.878558 53 (T2)--V 0.467388 1.878558 54 (A1)--V 0.474023 1.859489 55 (E)--V 0.569666 1.890968 56 (E)--V 0.569666 1.890968 57 (T1)--V 0.576903 1.779501 58 (T1)--V 0.576903 1.779501 59 (T1)--V 0.576903 1.779501 60 (T2)--V 0.685453 2.264882 61 (T2)--V 0.685453 2.264882 62 (T2)--V 0.685453 2.264882 63 (T1)--V 0.697353 2.477480 64 (T1)--V 0.697353 2.477480 65 (T1)--V 0.697353 2.477480 66 (A1)--V 0.711032 2.552027 67 (T2)--V 0.716188 2.657840 68 (T2)--V 0.716188 2.657840 69 (T2)--V 0.716188 2.657840 70 (E)--V 0.741075 2.422147 71 (E)--V 0.741075 2.422147 72 (T2)--V 0.816115 2.752662 73 (T2)--V 0.816115 2.752662 74 (T2)--V 0.816115 2.752662 75 (T2)--V 1.095681 2.254644 76 (T2)--V 1.095681 2.254644 77 (T2)--V 1.095681 2.254644 78 (T1)--V 1.228257 2.454543 79 (T1)--V 1.228257 2.454543 80 (T1)--V 1.228257 2.454543 81 (A1)--V 1.238404 2.314782 82 (E)--V 1.307237 2.554018 83 (E)--V 1.307237 2.554018 84 (T2)--V 1.505771 2.729321 85 (T2)--V 1.505771 2.729321 86 (T2)--V 1.505771 2.729321 87 (A1)--V 1.751083 3.728064 88 (T1)--V 1.852304 2.841530 89 (T1)--V 1.852304 2.841530 90 (T1)--V 1.852304 2.841530 91 (A2)--V 1.853284 2.835593 92 (E)--V 1.874287 3.113367 93 (E)--V 1.874287 3.113367 94 (T2)--V 1.880026 3.197113 95 (T2)--V 1.880026 3.197113 96 (T2)--V 1.880026 3.197113 97 (T1)--V 1.932665 3.277179 98 (T1)--V 1.932665 3.277179 99 (T1)--V 1.932665 3.277179 100 (T2)--V 1.965347 3.591628 101 (T2)--V 1.965347 3.591628 102 (T2)--V 1.965347 3.591628 103 (T1)--V 2.146786 3.208550 104 (T1)--V 2.146786 3.208550 105 (T1)--V 2.146786 3.208550 106 (T2)--V 2.191041 3.327878 107 (T2)--V 2.191041 3.327878 108 (T2)--V 2.191041 3.327878 109 (E)--V 2.194039 3.379145 110 (E)--V 2.194039 3.379145 111 (A1)--V 2.419612 3.507098 112 (T2)--V 2.475046 3.540404 113 (T2)--V 2.475046 3.540404 114 (T2)--V 2.475046 3.540404 115 (E)--V 2.611288 3.783863 116 (E)--V 2.611288 3.783863 117 (T1)--V 2.653594 3.780518 118 (T1)--V 2.653594 3.780518 119 (T1)--V 2.653594 3.780518 120 (T2)--V 2.673804 3.825294 121 (T2)--V 2.673804 3.825294 122 (T2)--V 2.673804 3.825294 123 (A1)--V 2.958160 5.191072 124 (T2)--V 3.006439 4.925619 125 (T2)--V 3.006439 4.925619 126 (T2)--V 3.006439 4.925619 127 (T2)--V 3.224525 5.073073 128 (T2)--V 3.224525 5.073073 129 (T2)--V 3.224525 5.073073 130 (E)--V 3.243268 5.075948 131 (E)--V 3.243268 5.075948 132 (T1)--V 3.251517 5.055066 133 (T1)--V 3.251517 5.055066 134 (T1)--V 3.251517 5.055066 135 (A1)--V 3.349710 10.516671 136 (A1)--V 4.262492 9.986758 137 (T2)--V 4.273419 10.005121 138 (T2)--V 4.273419 10.005121 139 (T2)--V 4.273419 10.005121 Total kinetic energy from orbitals= 4.978534113960D+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 opt and freq Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25528 2 C 1 S Val( 2S) 1.20601 -0.52903 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10822 5 C 1 px Val( 2p) 1.28200 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28200 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28200 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23933 12 C 1 dxz Ryd( 3d) 0.00094 2.23933 13 C 1 dyz Ryd( 3d) 0.00094 2.23933 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75461 15 C 1 dz2 Ryd( 3d) 0.00010 1.75461 16 H 2 S Val( 1S) 0.70112 -0.07626 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00017 2.37132 19 H 2 py Ryd( 2p) 0.00014 2.35308 20 H 2 pz Ryd( 2p) 0.00017 2.37132 21 H 3 S Val( 1S) 0.70112 -0.07626 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00017 2.37132 24 H 3 py Ryd( 2p) 0.00017 2.37132 25 H 3 pz Ryd( 2p) 0.00014 2.35308 26 H 4 S Val( 1S) 0.70112 -0.07626 27 H 4 S Ryd( 2S) 0.00056 0.49630 28 H 4 px Ryd( 2p) 0.00014 2.35308 29 H 4 py Ryd( 2p) 0.00017 2.37132 30 H 4 pz Ryd( 2p) 0.00017 2.37132 31 C 5 S Cor( 1S) 1.99942 -10.25528 32 C 5 S Val( 2S) 1.20601 -0.52903 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10822 35 C 5 px Val( 2p) 1.28200 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28200 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28200 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23933 42 C 5 dxz Ryd( 3d) 0.00094 2.23933 43 C 5 dyz Ryd( 3d) 0.00094 2.23933 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75461 45 C 5 dz2 Ryd( 3d) 0.00010 1.75461 46 H 6 S Val( 1S) 0.70112 -0.07626 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00017 2.37132 49 H 6 py Ryd( 2p) 0.00014 2.35308 50 H 6 pz Ryd( 2p) 0.00017 2.37132 51 H 7 S Val( 1S) 0.70112 -0.07626 52 H 7 S Ryd( 2S) 0.00056 0.49630 53 H 7 px Ryd( 2p) 0.00017 2.37132 54 H 7 py Ryd( 2p) 0.00017 2.37132 55 H 7 pz Ryd( 2p) 0.00014 2.35308 56 H 8 S Val( 1S) 0.70112 -0.07626 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00014 2.35308 59 H 8 py Ryd( 2p) 0.00017 2.37132 60 H 8 pz Ryd( 2p) 0.00017 2.37132 61 C 9 S Cor( 1S) 1.99942 -10.25528 62 C 9 S Val( 2S) 1.20601 -0.52903 63 C 9 S Ryd( 3S) 0.00142 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10822 65 C 9 px Val( 2p) 1.28200 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28200 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28200 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23933 72 C 9 dxz Ryd( 3d) 0.00094 2.23933 73 C 9 dyz Ryd( 3d) 0.00094 2.23933 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75461 75 C 9 dz2 Ryd( 3d) 0.00010 1.75461 76 H 10 S Val( 1S) 0.70112 -0.07626 77 H 10 S Ryd( 2S) 0.00056 0.49630 78 H 10 px Ryd( 2p) 0.00014 2.35308 79 H 10 py Ryd( 2p) 0.00017 2.37132 80 H 10 pz Ryd( 2p) 0.00017 2.37132 81 H 11 S Val( 1S) 0.70112 -0.07626 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00017 2.37132 84 H 11 py Ryd( 2p) 0.00014 2.35308 85 H 11 pz Ryd( 2p) 0.00017 2.37132 86 H 12 S Val( 1S) 0.70112 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49630 88 H 12 px Ryd( 2p) 0.00017 2.37132 89 H 12 py Ryd( 2p) 0.00017 2.37132 90 H 12 pz Ryd( 2p) 0.00014 2.35308 91 C 13 S Cor( 1S) 1.99942 -10.25528 92 C 13 S Val( 2S) 1.20601 -0.52903 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10822 95 C 13 px Val( 2p) 1.28200 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28200 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28200 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23933 102 C 13 dxz Ryd( 3d) 0.00094 2.23933 103 C 13 dyz Ryd( 3d) 0.00094 2.23933 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75461 105 C 13 dz2 Ryd( 3d) 0.00010 1.75461 106 H 14 S Val( 1S) 0.70112 -0.07626 107 H 14 S Ryd( 2S) 0.00056 0.49630 108 H 14 px Ryd( 2p) 0.00017 2.37132 109 H 14 py Ryd( 2p) 0.00014 2.35308 110 H 14 pz Ryd( 2p) 0.00017 2.37132 111 H 15 S Val( 1S) 0.70112 -0.07626 112 H 15 S Ryd( 2S) 0.00056 0.49630 113 H 15 px Ryd( 2p) 0.00017 2.37132 114 H 15 py Ryd( 2p) 0.00017 2.37132 115 H 15 pz Ryd( 2p) 0.00014 2.35308 116 H 16 S Val( 1S) 0.70112 -0.07626 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00014 2.35308 119 H 16 py Ryd( 2p) 0.00017 2.37132 120 H 16 pz Ryd( 2p) 0.00017 2.37132 121 P 17 S Cor( 1S) 2.00000 -76.49164 122 P 17 S Cor( 2S) 1.99865 -7.46653 123 P 17 S Val( 3S) 1.03687 -0.56884 124 P 17 S Ryd( 4S) 0.00204 0.50112 125 P 17 S Ryd( 5S) 0.00000 3.25253 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75042 -0.24743 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75042 -0.24743 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75042 -0.24743 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01133 0.87832 136 P 17 dxz Ryd( 3d) 0.01133 0.87832 137 P 17 dyz Ryd( 3d) 0.01133 0.87832 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65130 139 P 17 dz2 Ryd( 3d) 0.00448 0.65130 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 -1.06026 1.99942 5.05202 0.00882 7.06026 H 2 0.29783 0.00000 0.70112 0.00104 0.70217 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 C 5 -1.06026 1.99942 5.05202 0.00882 7.06026 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 C 9 -1.06026 1.99942 5.05202 0.00882 7.06026 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 C 13 -1.06026 1.99942 5.05202 0.00882 7.06026 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 P 17 1.66706 9.99814 3.28813 0.04667 13.33294 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 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 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 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 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 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 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98385) 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 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 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98385) 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 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 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 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 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 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98385) 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 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 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 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 0.1433 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 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%)d50.87( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.89( 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 -0.0989 -0.0989 -0.1670 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 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 -0.1670 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 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 -0.1433 -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 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 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%)d50.87( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.89( 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 -0.1670 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 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 0.1670 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 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 -0.1433 -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 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 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%)d50.87( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.89( 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 0.1670 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 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 0.1670 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 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 0.1433 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 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 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%)d50.87( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.89( 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 0.0989 -0.0989 0.1670 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 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 0.1670 -0.0989 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 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%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) 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. (0.00448) 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 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -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 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -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 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -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 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -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 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -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 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 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 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 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 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 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 14 125.5 224.5 126.0 223.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 55.2 135.0 56.2 135.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 45.5 126.0 46.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /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 /136. BD*( 1) C 13 - H 14 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 /125. BD*( 1) C 1 - H 3 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 /138. BD*( 1) C 13 - H 16 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 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /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 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 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 -0.69146 139(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69146 131(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69146 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78613 131(g),135(g),139(g),129(v) 132(v),136(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69146 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69146 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69146 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78613 127(g),135(g),139(g),125(v) 133(v),138(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69146 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69146 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69146 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78613 127(g),131(g),139(g),126(v) 128(v),137(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69146 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69146 135(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69146 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78613 127(g),131(g),135(g),124(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25527 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25527 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25527 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25527 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49163 22. CR ( 2) P 17 1.99865 -7.46628 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96567 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 0.83836 30. RY*( 5) C 1 0.00001 4.05532 31. RY*( 6) C 1 0.00001 2.03305 32. RY*( 7) C 1 0.00001 2.04852 33. RY*( 8) C 1 0.00001 2.05969 34. RY*( 9) C 1 0.00001 1.74779 35. RY*( 10) C 1 0.00001 1.74775 36. RY*( 1) H 2 0.00059 0.56858 37. RY*( 2) H 2 0.00007 2.06277 38. RY*( 3) H 2 0.00005 2.14037 39. RY*( 4) H 2 0.00000 2.81557 40. RY*( 1) H 3 0.00059 0.56858 41. RY*( 2) H 3 0.00007 2.06277 42. RY*( 3) H 3 0.00005 2.14037 43. RY*( 4) H 3 0.00000 2.81557 44. RY*( 1) H 4 0.00059 0.56858 45. RY*( 2) H 4 0.00007 2.06277 46. RY*( 3) H 4 0.00005 2.14037 47. RY*( 4) H 4 0.00000 2.81557 48. RY*( 1) C 5 0.00114 0.96567 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 0.83836 52. RY*( 5) C 5 0.00001 4.05532 53. RY*( 6) C 5 0.00001 2.03305 54. RY*( 7) C 5 0.00001 2.04852 55. RY*( 8) C 5 0.00001 2.05969 56. RY*( 9) C 5 0.00001 1.74779 57. RY*( 10) C 5 0.00001 1.74775 58. RY*( 1) H 6 0.00059 0.56858 59. RY*( 2) H 6 0.00007 2.06277 60. RY*( 3) H 6 0.00005 2.14037 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00059 0.56858 63. RY*( 2) H 7 0.00007 2.06277 64. RY*( 3) H 7 0.00005 2.14037 65. RY*( 4) H 7 0.00000 2.81557 66. RY*( 1) H 8 0.00059 0.56858 67. RY*( 2) H 8 0.00007 2.06277 68. RY*( 3) H 8 0.00005 2.14037 69. RY*( 4) H 8 0.00000 2.81557 70. RY*( 1) C 9 0.00114 0.96567 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 0.83836 74. RY*( 5) C 9 0.00001 4.05532 75. RY*( 6) C 9 0.00001 2.03305 76. RY*( 7) C 9 0.00001 2.04852 77. RY*( 8) C 9 0.00001 2.05969 78. RY*( 9) C 9 0.00001 1.74779 79. RY*( 10) C 9 0.00001 1.74775 80. RY*( 1) H 10 0.00059 0.56858 81. RY*( 2) H 10 0.00007 2.06277 82. RY*( 3) H 10 0.00005 2.14037 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56858 85. RY*( 2) H 11 0.00007 2.06277 86. RY*( 3) H 11 0.00005 2.14037 87. RY*( 4) H 11 0.00000 2.81557 88. RY*( 1) H 12 0.00059 0.56858 89. RY*( 2) H 12 0.00007 2.06277 90. RY*( 3) H 12 0.00005 2.14037 91. RY*( 4) H 12 0.00000 2.81557 92. RY*( 1) C 13 0.00114 0.96567 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 0.83836 96. RY*( 5) C 13 0.00001 4.05532 97. RY*( 6) C 13 0.00001 2.03305 98. RY*( 7) C 13 0.00001 2.04852 99. RY*( 8) C 13 0.00001 2.05969 100. RY*( 9) C 13 0.00001 1.74779 101. RY*( 10) C 13 0.00001 1.74775 102. RY*( 1) H 14 0.00059 0.56858 103. RY*( 2) H 14 0.00007 2.06277 104. RY*( 3) H 14 0.00005 2.14037 105. RY*( 4) H 14 0.00000 2.81557 106. RY*( 1) H 15 0.00059 0.56858 107. RY*( 2) H 15 0.00007 2.06277 108. RY*( 3) H 15 0.00005 2.14037 109. RY*( 4) H 15 0.00000 2.81557 110. RY*( 1) H 16 0.00059 0.56858 111. RY*( 2) H 16 0.00007 2.06277 112. RY*( 3) H 16 0.00005 2.14037 113. RY*( 4) H 16 0.00000 2.81557 114. RY*( 1) P 17 0.00546 0.85500 115. RY*( 2) P 17 0.00546 0.85500 116. RY*( 3) P 17 0.00546 0.85500 117. RY*( 4) P 17 0.00448 0.65130 118. RY*( 5) P 17 0.00448 0.65130 119. RY*( 6) P 17 0.00204 0.50085 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 3.25253 124. BD*( 1) C 1 - H 2 0.00439 0.27755 125. BD*( 1) C 1 - H 3 0.00439 0.27755 126. BD*( 1) C 1 - H 4 0.00439 0.27755 127. BD*( 1) C 1 - P 17 0.04345 0.03227 128. BD*( 1) C 5 - H 6 0.00439 0.27755 129. BD*( 1) C 5 - H 7 0.00439 0.27755 130. BD*( 1) C 5 - H 8 0.00439 0.27755 131. BD*( 1) C 5 - P 17 0.04345 0.03227 132. BD*( 1) C 9 - H 10 0.00439 0.27755 133. BD*( 1) C 9 - H 11 0.00439 0.27755 134. BD*( 1) C 9 - H 12 0.00439 0.27755 135. BD*( 1) C 9 - P 17 0.04345 0.03227 136. BD*( 1) C 13 - H 14 0.00439 0.27755 137. BD*( 1) C 13 - H 15 0.00439 0.27755 138. BD*( 1) C 13 - H 16 0.00439 0.27755 139. BD*( 1) C 13 - P 17 0.04345 0.03227 ------------------------------- 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-SKCH-232A-032|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+) |EZP16|02-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom= connectivity integral=grid=ultrafine||PMe4 opt and freq||1,1|C,-1.0346 788819,2.2546420104,-1.4867910759|H,-1.3974935692,1.7429473771,-2.3822 833256|H,-1.3966573958,3.286281308,-1.4948022882|H,0.0585736938,2.2607 11899,-1.498376691|C,-1.025158968,-0.3115700932,0.000732489|H,0.068142 0884,-0.3185687874,-0.0032778267|H,-1.3813751337,-0.8332439704,0.89311 05891|H,-1.3879251746,-0.8363333094,-0.8871844613|C,-3.4497294908,1.39 71381498,0.0066878261|H,-3.8182929215,0.8841659676,0.899096254|H,-3.82 4006789,2.4244105596,0.0062822411|H,-3.8248429624,0.8810766286,-0.8811 987963|C,-1.0237658138,2.2597891793,1.4793707466|H,-1.3799748848,1.751 2100971,2.3792788971|H,0.0695423374,2.2658852801,1.4828904813|H,-1.385 6887522,3.2914546891,1.4864648841|P,-1.6333332886,1.3999998116,-0.0000 000035||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8270304|RMSD=4.837 e-009|RMSF=1.471e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG= TD [O(P1),4C3(C1),6SGD(H2)]||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 7 minutes 54.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 02 17:33:29 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_PMe4_6-31G_dp_opt_and_freq.chk" ----------------- PMe4 opt and freq ----------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0346788819,2.2546420104,-1.4867910759 H,0,-1.3974935692,1.7429473771,-2.3822833256 H,0,-1.3966573958,3.286281308,-1.4948022882 H,0,0.0585736938,2.260711899,-1.498376691 C,0,-1.025158968,-0.3115700932,0.000732489 H,0,0.0681420884,-0.3185687874,-0.0032778267 H,0,-1.3813751337,-0.8332439704,0.8931105891 H,0,-1.3879251746,-0.8363333094,-0.8871844613 C,0,-3.4497294908,1.3971381498,0.0066878261 H,0,-3.8182929215,0.8841659676,0.899096254 H,0,-3.824006789,2.4244105596,0.0062822411 H,0,-3.8248429624,0.8810766286,-0.8811987963 C,0,-1.0237658138,2.2597891793,1.4793707466 H,0,-1.3799748848,1.7512100971,2.3792788971 H,0,0.0695423374,2.2658852801,1.4828904813 H,0,-1.3856887522,3.2914546891,1.4864648841 P,0,-1.6333332886,1.3999998116,-0.0000000035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8164 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.8164 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8164 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0103 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0103 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9283 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0103 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9283 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9283 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0103 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0103 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9283 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0103 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9283 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9283 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0103 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0103 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9283 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0103 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9283 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9283 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0103 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0103 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9283 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0103 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9283 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9283 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -180.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) -180.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) -180.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 60.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034679 2.254642 -1.486791 2 1 0 -1.397494 1.742947 -2.382283 3 1 0 -1.396657 3.286281 -1.494802 4 1 0 0.058574 2.260712 -1.498377 5 6 0 -1.025159 -0.311570 0.000732 6 1 0 0.068142 -0.318569 -0.003278 7 1 0 -1.381375 -0.833244 0.893111 8 1 0 -1.387925 -0.836333 -0.887184 9 6 0 -3.449729 1.397138 0.006688 10 1 0 -3.818293 0.884166 0.899096 11 1 0 -3.824007 2.424411 0.006282 12 1 0 -3.824843 0.881077 -0.881199 13 6 0 -1.023766 2.259789 1.479371 14 1 0 -1.379975 1.751210 2.379279 15 1 0 0.069542 2.265885 1.482890 16 1 0 -1.385689 3.291455 1.486465 17 15 0 -1.633333 1.400000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093331 0.000000 3 H 1.093331 1.780310 0.000000 4 H 1.093331 1.780310 1.780310 0.000000 5 C 2.966186 3.168350 3.913971 3.168350 0.000000 6 H 3.168350 3.472406 4.167161 2.981292 1.093331 7 H 3.913971 4.167161 4.761602 4.167161 1.093331 8 H 3.168350 2.981292 4.167161 3.472406 1.093331 9 C 2.966186 3.168350 3.168350 3.913971 2.966186 10 H 3.913971 4.167161 4.167161 4.761602 3.168350 11 H 3.168350 3.472406 2.981292 4.167161 3.913971 12 H 3.168350 2.981292 3.472406 4.167161 3.168350 13 C 2.966186 3.913971 3.168350 3.168350 2.966186 14 H 3.913971 4.761602 4.167161 4.167161 3.168350 15 H 3.168350 4.167161 3.472406 2.981292 3.168350 16 H 3.168350 4.167161 2.981292 3.472406 3.913971 17 P 1.816411 2.418369 2.418369 2.418369 1.816411 6 7 8 9 10 6 H 0.000000 7 H 1.780310 0.000000 8 H 1.780310 1.780310 0.000000 9 C 3.913971 3.168350 3.168350 0.000000 10 H 4.167161 2.981292 3.472406 1.093331 0.000000 11 H 4.761602 4.167161 4.167161 1.093331 1.780310 12 H 4.167161 3.472406 2.981292 1.093331 1.780310 13 C 3.168350 3.168350 3.913971 2.966186 3.168350 14 H 3.472406 2.981292 4.167161 3.168350 2.981292 15 H 2.981292 3.472406 4.167161 3.913971 4.167161 16 H 4.167161 4.167161 4.761602 3.168350 3.472406 17 P 2.418369 2.418369 2.418369 1.816411 2.418369 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 C 3.168350 3.913971 0.000000 14 H 3.472406 4.167161 1.093331 0.000000 15 H 4.167161 4.761602 1.093331 1.780310 0.000000 16 H 2.981292 4.167161 1.093331 1.780310 1.780310 17 P 2.418369 2.418369 1.816411 2.418369 2.418369 16 17 16 H 0.000000 17 P 2.418369 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 1.048705 1.048705 1.048705 2 1 0 1.683480 0.424611 1.683480 3 1 0 1.683480 1.683480 0.424611 4 1 0 0.424611 1.683480 1.683480 5 6 0 -1.048705 -1.048705 1.048705 6 1 0 -1.683480 -0.424611 1.683480 7 1 0 -1.683480 -1.683480 0.424611 8 1 0 -0.424611 -1.683480 1.683480 9 6 0 1.048705 -1.048705 -1.048705 10 1 0 0.424611 -1.683480 -1.683480 11 1 0 1.683480 -0.424611 -1.683480 12 1 0 1.683480 -1.683480 -0.424611 13 6 0 -1.048705 1.048705 -1.048705 14 1 0 -1.683480 0.424611 -1.683480 15 1 0 -1.683480 1.683480 -0.424611 16 1 0 -0.424611 1.683480 -1.683480 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088983 3.3088983 3.3088983 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 262.6750283409 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_PMe4_6-31G_dp_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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. SCF Done: E(RB3LYP) = -500.827030371 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10545231D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 9.63D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19721 0.19721 0.19721 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09568 Alpha virt. eigenvalues -- 1.09568 1.09568 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75108 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19104 2.19104 2.19104 2.19404 2.19404 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67380 Alpha virt. eigenvalues -- 2.67380 2.67380 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22452 3.22452 3.24327 Alpha virt. eigenvalues -- 3.24327 3.25152 3.25152 3.25152 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27342 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 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 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 24 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 25 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 29 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 30 3PZ 0.00003 0.00001 0.00009 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 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3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.71154 64 2PY 0.71154 65 2PZ 0.71154 66 3S 0.69087 67 3PX 0.34143 68 3PY 0.34143 69 3PZ 0.34143 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 0.51536 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.71154 94 2PY 0.71154 95 2PZ 0.71154 96 3S 0.69087 97 3PX 0.34143 98 3PY 0.34143 99 3PZ 0.34143 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 0.51536 107 2S 0.27860 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51536 112 2S 0.27860 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51536 117 2S 0.27860 118 3PX 0.00399 119 3PY 0.00442 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21060 127 3PX 0.79623 128 3PY 0.79623 129 3PZ 0.79623 130 4S 0.14949 131 4PX 0.13212 132 4PY 0.13212 133 4PZ 0.13212 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05764 138 5XZ 0.05764 139 5YZ 0.05764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135734 0.377506 0.377506 0.377506 -0.032265 -0.001795 2 H 0.377506 0.484061 -0.016360 -0.016360 -0.001795 -0.000137 3 H 0.377506 -0.016360 0.484061 -0.016360 0.001668 0.000006 4 H 0.377506 -0.016360 -0.016360 0.484061 -0.001795 0.000785 5 C -0.032265 -0.001795 0.001668 -0.001795 5.135734 0.377506 6 H -0.001795 -0.000137 0.000006 0.000785 0.377506 0.484061 7 H 0.001668 0.000006 -0.000029 0.000006 0.377506 -0.016360 8 H -0.001795 0.000785 0.000006 -0.000137 0.377506 -0.016360 9 C -0.032265 -0.001795 -0.001795 0.001668 -0.032265 0.001668 10 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 0.000006 11 H -0.001795 -0.000137 0.000785 0.000006 0.001668 -0.000029 12 H -0.001795 0.000785 -0.000137 0.000006 -0.001795 0.000006 13 C -0.032265 0.001668 -0.001795 -0.001795 -0.032265 -0.001795 14 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 -0.000137 15 H -0.001795 0.000006 -0.000137 0.000785 -0.001795 0.000785 16 H -0.001795 0.000006 0.000785 -0.000137 0.001668 0.000006 17 P 0.345274 -0.021436 -0.021436 -0.021436 0.345274 -0.021436 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032265 0.001668 -0.001795 -0.001795 2 H 0.000006 0.000785 -0.001795 0.000006 -0.000137 0.000785 3 H -0.000029 0.000006 -0.001795 0.000006 0.000785 -0.000137 4 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 5 C 0.377506 0.377506 -0.032265 -0.001795 0.001668 -0.001795 6 H -0.016360 -0.016360 0.001668 0.000006 -0.000029 0.000006 7 H 0.484061 -0.016360 -0.001795 0.000785 0.000006 -0.000137 8 H -0.016360 0.484061 -0.001795 -0.000137 0.000006 0.000785 9 C -0.001795 -0.001795 5.135734 0.377506 0.377506 0.377506 10 H 0.000785 -0.000137 0.377506 0.484061 -0.016360 -0.016360 11 H 0.000006 0.000006 0.377506 -0.016360 0.484061 -0.016360 12 H -0.000137 0.000785 0.377506 -0.016360 -0.016360 0.484061 13 C -0.001795 0.001668 -0.032265 -0.001795 -0.001795 0.001668 14 H 0.000785 0.000006 -0.001795 0.000785 -0.000137 0.000006 15 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001795 -0.000137 0.000785 0.000006 17 P -0.021436 -0.021436 0.345274 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032265 0.001668 -0.001795 -0.001795 0.345274 2 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 3 H -0.001795 0.000006 -0.000137 0.000785 -0.021436 4 H -0.001795 0.000006 0.000785 -0.000137 -0.021436 5 C -0.032265 -0.001795 -0.001795 0.001668 0.345274 6 H -0.001795 -0.000137 0.000785 0.000006 -0.021436 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021436 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021436 9 C -0.032265 -0.001795 0.001668 -0.001795 0.345274 10 H -0.001795 0.000785 0.000006 -0.000137 -0.021436 11 H -0.001795 -0.000137 0.000006 0.000785 -0.021436 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021436 13 C 5.135734 0.377506 0.377506 0.377506 0.345274 14 H 0.377506 0.484061 -0.016360 -0.016360 -0.021436 15 H 0.377506 -0.016360 0.484061 -0.016360 -0.021436 16 H 0.377506 -0.016360 -0.016360 0.484061 -0.021436 17 P 0.345274 -0.021436 -0.021436 -0.021436 13.150926 Mulliken charges: 1 1 C -0.510967 2 H 0.193222 3 H 0.193222 4 H 0.193222 5 C -0.510967 6 H 0.193222 7 H 0.193222 8 H 0.193222 9 C -0.510967 10 H 0.193222 11 H 0.193222 12 H 0.193222 13 C -0.510967 14 H 0.193222 15 H 0.193222 16 H 0.193222 17 P 0.725208 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068698 5 C 0.068698 9 C 0.068698 13 C 0.068698 17 P 0.725208 APT charges: 1 1 C -0.269652 2 H 0.068809 3 H 0.068809 4 H 0.068809 5 C -0.269652 6 H 0.068809 7 H 0.068809 8 H 0.068809 9 C -0.269652 10 H 0.068809 11 H 0.068809 12 H 0.068809 13 C -0.269652 14 H 0.068809 15 H 0.068809 16 H 0.068809 17 P 1.252895 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063224 5 C -0.063224 9 C -0.063224 13 C -0.063224 17 P 1.252895 Electronic spatial extent (au): = 603.1288 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= -31.2638 YY= -31.2638 ZZ= -31.2638 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= 1.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8617 YYYY= -246.8617 ZZZZ= -246.8617 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3993 XXZZ= -74.3993 YYZZ= -74.3993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750283409D+02 E-N=-1.693566639912D+03 KE= 4.978534117091D+02 Symmetry A KE= 2.853337859196D+02 Symmetry B1 KE= 7.083987526317D+01 Symmetry B2 KE= 7.083987526317D+01 Symmetry B3 KE= 7.083987526317D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342852 106.043707 2 (T2)--O -10.376128 15.881644 3 (T2)--O -10.376128 15.881644 4 (T2)--O -10.376128 15.881644 5 (A1)--O -10.376123 15.882452 6 (A1)--O -6.808267 15.682459 7 (T2)--O -4.969810 14.704873 8 (T2)--O -4.969810 14.704873 9 (T2)--O -4.969810 14.704873 10 (A1)--O -0.992739 1.499388 11 (T2)--O -0.890843 1.374154 12 (T2)--O -0.890843 1.374154 13 (T2)--O -0.890843 1.374154 14 (A1)--O -0.732995 1.627646 15 (T2)--O -0.633742 1.029712 16 (T2)--O -0.633742 1.029712 17 (T2)--O -0.633742 1.029712 18 (E)--O -0.602255 0.965620 19 (E)--O -0.602255 0.965620 20 (T1)--O -0.578753 1.048111 21 (T1)--O -0.578753 1.048111 22 (T1)--O -0.578753 1.048111 23 (T2)--O -0.539279 1.381443 24 (T2)--O -0.539279 1.381443 25 (T2)--O -0.539279 1.381443 26 (T2)--V -0.110055 1.504121 27 (T2)--V -0.110055 1.504121 28 (T2)--V -0.110055 1.504121 29 (A1)--V -0.101543 0.893069 30 (A1)--V -0.051001 2.726465 31 (E)--V -0.041293 0.829334 32 (E)--V -0.041293 0.829334 33 (T2)--V -0.038246 0.863002 34 (T2)--V -0.038246 0.863002 35 (T2)--V -0.038246 0.863002 36 (T2)--V 0.006367 1.143579 37 (T2)--V 0.006367 1.143579 38 (T2)--V 0.006367 1.143579 39 (T1)--V 0.025556 1.012237 40 (T1)--V 0.025556 1.012237 41 (T1)--V 0.025556 1.012237 42 (T2)--V 0.197214 1.952179 43 (T2)--V 0.197214 1.952179 44 (T2)--V 0.197214 1.952179 45 (E)--V 0.247608 1.735113 46 (E)--V 0.247608 1.735113 47 (A1)--V 0.296713 1.650412 48 (T2)--V 0.435784 1.925067 49 (T2)--V 0.435784 1.925067 50 (T2)--V 0.435784 1.925067 51 (T2)--V 0.467388 1.878558 52 (T2)--V 0.467388 1.878558 53 (T2)--V 0.467388 1.878558 54 (A1)--V 0.474023 1.859489 55 (E)--V 0.569666 1.890968 56 (E)--V 0.569666 1.890968 57 (T1)--V 0.576903 1.779501 58 (T1)--V 0.576903 1.779501 59 (T1)--V 0.576903 1.779501 60 (T2)--V 0.685453 2.264882 61 (T2)--V 0.685453 2.264882 62 (T2)--V 0.685453 2.264882 63 (T1)--V 0.697353 2.477480 64 (T1)--V 0.697353 2.477480 65 (T1)--V 0.697353 2.477480 66 (A1)--V 0.711032 2.552027 67 (T2)--V 0.716188 2.657840 68 (T2)--V 0.716188 2.657840 69 (T2)--V 0.716188 2.657840 70 (E)--V 0.741075 2.422147 71 (E)--V 0.741075 2.422147 72 (T2)--V 0.816115 2.752662 73 (T2)--V 0.816115 2.752662 74 (T2)--V 0.816115 2.752662 75 (T2)--V 1.095681 2.254644 76 (T2)--V 1.095681 2.254644 77 (T2)--V 1.095681 2.254644 78 (T1)--V 1.228257 2.454543 79 (T1)--V 1.228257 2.454543 80 (T1)--V 1.228257 2.454543 81 (A1)--V 1.238404 2.314782 82 (E)--V 1.307237 2.554018 83 (E)--V 1.307237 2.554018 84 (T2)--V 1.505771 2.729321 85 (T2)--V 1.505771 2.729321 86 (T2)--V 1.505771 2.729321 87 (A1)--V 1.751083 3.728064 88 (T1)--V 1.852304 2.841530 89 (T1)--V 1.852304 2.841530 90 (T1)--V 1.852304 2.841530 91 (A2)--V 1.853284 2.835593 92 (E)--V 1.874287 3.113367 93 (E)--V 1.874287 3.113367 94 (T2)--V 1.880026 3.197113 95 (T2)--V 1.880026 3.197113 96 (T2)--V 1.880026 3.197113 97 (T1)--V 1.932665 3.277179 98 (T1)--V 1.932665 3.277179 99 (T1)--V 1.932665 3.277179 100 (T2)--V 1.965347 3.591628 101 (T2)--V 1.965347 3.591628 102 (T2)--V 1.965347 3.591628 103 (T1)--V 2.146786 3.208550 104 (T1)--V 2.146786 3.208550 105 (T1)--V 2.146786 3.208550 106 (T2)--V 2.191041 3.327878 107 (T2)--V 2.191041 3.327878 108 (T2)--V 2.191041 3.327878 109 (E)--V 2.194039 3.379145 110 (E)--V 2.194039 3.379145 111 (A1)--V 2.419612 3.507098 112 (T2)--V 2.475046 3.540404 113 (T2)--V 2.475046 3.540404 114 (T2)--V 2.475046 3.540404 115 (E)--V 2.611288 3.783863 116 (E)--V 2.611288 3.783863 117 (T1)--V 2.653594 3.780518 118 (T1)--V 2.653594 3.780518 119 (T1)--V 2.653594 3.780518 120 (T2)--V 2.673804 3.825294 121 (T2)--V 2.673804 3.825294 122 (T2)--V 2.673804 3.825294 123 (A1)--V 2.958160 5.191072 124 (T2)--V 3.006439 4.925619 125 (T2)--V 3.006439 4.925619 126 (T2)--V 3.006439 4.925619 127 (T2)--V 3.224525 5.073073 128 (T2)--V 3.224525 5.073073 129 (T2)--V 3.224525 5.073073 130 (E)--V 3.243268 5.075948 131 (E)--V 3.243268 5.075948 132 (T1)--V 3.251517 5.055066 133 (T1)--V 3.251517 5.055066 134 (T1)--V 3.251517 5.055066 135 (A1)--V 3.349710 10.516671 136 (A1)--V 4.262492 9.986758 137 (T2)--V 4.273419 10.005121 138 (T2)--V 4.273419 10.005121 139 (T2)--V 4.273419 10.005121 Total kinetic energy from orbitals= 4.978534117091D+02 Exact polarizability: 60.525 0.000 60.525 0.000 0.000 60.525 Approx polarizability: 83.298 0.000 83.298 0.000 0.000 83.298 ******************************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 opt and freq Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25528 2 C 1 S Val( 2S) 1.20601 -0.52903 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10822 5 C 1 px Val( 2p) 1.28200 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28200 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28200 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23933 12 C 1 dxz Ryd( 3d) 0.00094 2.23933 13 C 1 dyz Ryd( 3d) 0.00094 2.23933 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75461 15 C 1 dz2 Ryd( 3d) 0.00010 1.75461 16 H 2 S Val( 1S) 0.70112 -0.07626 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00017 2.37132 19 H 2 py Ryd( 2p) 0.00014 2.35308 20 H 2 pz Ryd( 2p) 0.00017 2.37132 21 H 3 S Val( 1S) 0.70112 -0.07626 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00017 2.37132 24 H 3 py Ryd( 2p) 0.00017 2.37132 25 H 3 pz Ryd( 2p) 0.00014 2.35308 26 H 4 S Val( 1S) 0.70112 -0.07626 27 H 4 S Ryd( 2S) 0.00056 0.49630 28 H 4 px Ryd( 2p) 0.00014 2.35308 29 H 4 py Ryd( 2p) 0.00017 2.37132 30 H 4 pz Ryd( 2p) 0.00017 2.37132 31 C 5 S Cor( 1S) 1.99942 -10.25528 32 C 5 S Val( 2S) 1.20601 -0.52903 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10822 35 C 5 px Val( 2p) 1.28200 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28200 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28200 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23933 42 C 5 dxz Ryd( 3d) 0.00094 2.23933 43 C 5 dyz Ryd( 3d) 0.00094 2.23933 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75461 45 C 5 dz2 Ryd( 3d) 0.00010 1.75461 46 H 6 S Val( 1S) 0.70112 -0.07626 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00017 2.37132 49 H 6 py Ryd( 2p) 0.00014 2.35308 50 H 6 pz Ryd( 2p) 0.00017 2.37132 51 H 7 S Val( 1S) 0.70112 -0.07626 52 H 7 S Ryd( 2S) 0.00056 0.49630 53 H 7 px Ryd( 2p) 0.00017 2.37132 54 H 7 py Ryd( 2p) 0.00017 2.37132 55 H 7 pz Ryd( 2p) 0.00014 2.35308 56 H 8 S Val( 1S) 0.70112 -0.07626 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00014 2.35308 59 H 8 py Ryd( 2p) 0.00017 2.37132 60 H 8 pz Ryd( 2p) 0.00017 2.37132 61 C 9 S Cor( 1S) 1.99942 -10.25528 62 C 9 S Val( 2S) 1.20601 -0.52903 63 C 9 S Ryd( 3S) 0.00142 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10822 65 C 9 px Val( 2p) 1.28200 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28200 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28200 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23933 72 C 9 dxz Ryd( 3d) 0.00094 2.23933 73 C 9 dyz Ryd( 3d) 0.00094 2.23933 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75461 75 C 9 dz2 Ryd( 3d) 0.00010 1.75461 76 H 10 S Val( 1S) 0.70112 -0.07626 77 H 10 S Ryd( 2S) 0.00056 0.49630 78 H 10 px Ryd( 2p) 0.00014 2.35308 79 H 10 py Ryd( 2p) 0.00017 2.37132 80 H 10 pz Ryd( 2p) 0.00017 2.37132 81 H 11 S Val( 1S) 0.70112 -0.07626 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00017 2.37132 84 H 11 py Ryd( 2p) 0.00014 2.35308 85 H 11 pz Ryd( 2p) 0.00017 2.37132 86 H 12 S Val( 1S) 0.70112 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49630 88 H 12 px Ryd( 2p) 0.00017 2.37132 89 H 12 py Ryd( 2p) 0.00017 2.37132 90 H 12 pz Ryd( 2p) 0.00014 2.35308 91 C 13 S Cor( 1S) 1.99942 -10.25528 92 C 13 S Val( 2S) 1.20601 -0.52903 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10822 95 C 13 px Val( 2p) 1.28200 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28200 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28200 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23933 102 C 13 dxz Ryd( 3d) 0.00094 2.23933 103 C 13 dyz Ryd( 3d) 0.00094 2.23933 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75461 105 C 13 dz2 Ryd( 3d) 0.00010 1.75461 106 H 14 S Val( 1S) 0.70112 -0.07626 107 H 14 S Ryd( 2S) 0.00056 0.49630 108 H 14 px Ryd( 2p) 0.00017 2.37132 109 H 14 py Ryd( 2p) 0.00014 2.35308 110 H 14 pz Ryd( 2p) 0.00017 2.37132 111 H 15 S Val( 1S) 0.70112 -0.07626 112 H 15 S Ryd( 2S) 0.00056 0.49630 113 H 15 px Ryd( 2p) 0.00017 2.37132 114 H 15 py Ryd( 2p) 0.00017 2.37132 115 H 15 pz Ryd( 2p) 0.00014 2.35308 116 H 16 S Val( 1S) 0.70112 -0.07626 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00014 2.35308 119 H 16 py Ryd( 2p) 0.00017 2.37132 120 H 16 pz Ryd( 2p) 0.00017 2.37132 121 P 17 S Cor( 1S) 2.00000 -76.49164 122 P 17 S Cor( 2S) 1.99865 -7.46653 123 P 17 S Val( 3S) 1.03687 -0.56884 124 P 17 S Ryd( 4S) 0.00204 0.50112 125 P 17 S Ryd( 5S) 0.00000 3.25253 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75042 -0.24743 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75042 -0.24743 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75042 -0.24743 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01133 0.87832 136 P 17 dxz Ryd( 3d) 0.01133 0.87832 137 P 17 dyz Ryd( 3d) 0.01133 0.87832 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65130 139 P 17 dz2 Ryd( 3d) 0.00448 0.65130 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 -1.06026 1.99942 5.05202 0.00882 7.06026 H 2 0.29783 0.00000 0.70112 0.00104 0.70217 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 C 5 -1.06026 1.99942 5.05202 0.00882 7.06026 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 C 9 -1.06026 1.99942 5.05202 0.00882 7.06026 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 C 13 -1.06026 1.99942 5.05202 0.00882 7.06026 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 P 17 1.66706 9.99814 3.28813 0.04667 13.33294 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 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 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 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 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 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 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98385) 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 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 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98385) 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 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 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 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 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 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98385) 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 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 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 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 0.1433 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 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%)d50.87( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.89( 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 -0.0989 -0.0989 -0.1670 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 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 -0.1670 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 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 -0.1433 -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 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 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%)d50.87( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.89( 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 -0.1670 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 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 0.1670 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 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 -0.1433 -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 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 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%)d50.87( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.89( 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 0.1670 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 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 0.1670 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 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 0.1433 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 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 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%)d50.87( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.89( 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 0.0989 -0.0989 0.1670 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 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 0.1670 -0.0989 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 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%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) 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. (0.00448) 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 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -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 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -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 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -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 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -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 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -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 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 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 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 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 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 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 14 125.5 224.5 126.0 223.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 55.2 135.0 56.2 135.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 45.5 126.0 46.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /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 /136. BD*( 1) C 13 - H 14 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 /125. BD*( 1) C 1 - H 3 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 /138. BD*( 1) C 13 - H 16 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 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /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 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 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 -0.69146 139(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69146 131(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69146 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78613 131(g),135(g),139(g),129(v) 132(v),136(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69146 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69146 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69146 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78613 127(g),135(g),139(g),125(v) 133(v),138(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69146 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69146 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69146 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78613 127(g),131(g),139(g),126(v) 128(v),137(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69146 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69146 135(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69146 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78613 127(g),131(g),135(g),124(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25527 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25527 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25527 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25527 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49163 22. CR ( 2) P 17 1.99865 -7.46628 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96567 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 0.83836 30. RY*( 5) C 1 0.00001 4.05532 31. RY*( 6) C 1 0.00001 2.03305 32. RY*( 7) C 1 0.00001 2.04852 33. RY*( 8) C 1 0.00001 2.05969 34. RY*( 9) C 1 0.00001 1.74779 35. RY*( 10) C 1 0.00001 1.74775 36. RY*( 1) H 2 0.00059 0.56858 37. RY*( 2) H 2 0.00007 2.06277 38. RY*( 3) H 2 0.00005 2.14037 39. RY*( 4) H 2 0.00000 2.81557 40. RY*( 1) H 3 0.00059 0.56858 41. RY*( 2) H 3 0.00007 2.06277 42. RY*( 3) H 3 0.00005 2.14037 43. RY*( 4) H 3 0.00000 2.81557 44. RY*( 1) H 4 0.00059 0.56858 45. RY*( 2) H 4 0.00007 2.06277 46. RY*( 3) H 4 0.00005 2.14037 47. RY*( 4) H 4 0.00000 2.81557 48. RY*( 1) C 5 0.00114 0.96567 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 0.83836 52. RY*( 5) C 5 0.00001 4.05532 53. RY*( 6) C 5 0.00001 2.03305 54. RY*( 7) C 5 0.00001 2.04852 55. RY*( 8) C 5 0.00001 2.05969 56. RY*( 9) C 5 0.00001 1.74779 57. RY*( 10) C 5 0.00001 1.74775 58. RY*( 1) H 6 0.00059 0.56858 59. RY*( 2) H 6 0.00007 2.06277 60. RY*( 3) H 6 0.00005 2.14037 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00059 0.56858 63. RY*( 2) H 7 0.00007 2.06277 64. RY*( 3) H 7 0.00005 2.14037 65. RY*( 4) H 7 0.00000 2.81557 66. RY*( 1) H 8 0.00059 0.56858 67. RY*( 2) H 8 0.00007 2.06277 68. RY*( 3) H 8 0.00005 2.14037 69. RY*( 4) H 8 0.00000 2.81557 70. RY*( 1) C 9 0.00114 0.96567 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 0.83836 74. RY*( 5) C 9 0.00001 4.05532 75. RY*( 6) C 9 0.00001 2.03305 76. RY*( 7) C 9 0.00001 2.04852 77. RY*( 8) C 9 0.00001 2.05969 78. RY*( 9) C 9 0.00001 1.74779 79. RY*( 10) C 9 0.00001 1.74775 80. RY*( 1) H 10 0.00059 0.56858 81. RY*( 2) H 10 0.00007 2.06277 82. RY*( 3) H 10 0.00005 2.14037 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56858 85. RY*( 2) H 11 0.00007 2.06277 86. RY*( 3) H 11 0.00005 2.14037 87. RY*( 4) H 11 0.00000 2.81557 88. RY*( 1) H 12 0.00059 0.56858 89. RY*( 2) H 12 0.00007 2.06277 90. RY*( 3) H 12 0.00005 2.14037 91. RY*( 4) H 12 0.00000 2.81557 92. RY*( 1) C 13 0.00114 0.96567 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 0.83836 96. RY*( 5) C 13 0.00001 4.05532 97. RY*( 6) C 13 0.00001 2.03305 98. RY*( 7) C 13 0.00001 2.04852 99. RY*( 8) C 13 0.00001 2.05969 100. RY*( 9) C 13 0.00001 1.74779 101. RY*( 10) C 13 0.00001 1.74775 102. RY*( 1) H 14 0.00059 0.56858 103. RY*( 2) H 14 0.00007 2.06277 104. RY*( 3) H 14 0.00005 2.14037 105. RY*( 4) H 14 0.00000 2.81557 106. RY*( 1) H 15 0.00059 0.56858 107. RY*( 2) H 15 0.00007 2.06277 108. RY*( 3) H 15 0.00005 2.14037 109. RY*( 4) H 15 0.00000 2.81557 110. RY*( 1) H 16 0.00059 0.56858 111. RY*( 2) H 16 0.00007 2.06277 112. RY*( 3) H 16 0.00005 2.14037 113. RY*( 4) H 16 0.00000 2.81557 114. RY*( 1) P 17 0.00546 0.85500 115. RY*( 2) P 17 0.00546 0.85500 116. RY*( 3) P 17 0.00546 0.85500 117. RY*( 4) P 17 0.00448 0.65130 118. RY*( 5) P 17 0.00448 0.65130 119. RY*( 6) P 17 0.00204 0.50085 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 3.25253 124. BD*( 1) C 1 - H 2 0.00439 0.27755 125. BD*( 1) C 1 - H 3 0.00439 0.27755 126. BD*( 1) C 1 - H 4 0.00439 0.27755 127. BD*( 1) C 1 - P 17 0.04345 0.03227 128. BD*( 1) C 5 - H 6 0.00439 0.27755 129. BD*( 1) C 5 - H 7 0.00439 0.27755 130. BD*( 1) C 5 - H 8 0.00439 0.27755 131. BD*( 1) C 5 - P 17 0.04345 0.03227 132. BD*( 1) C 9 - H 10 0.00439 0.27755 133. BD*( 1) C 9 - H 11 0.00439 0.27755 134. BD*( 1) C 9 - H 12 0.00439 0.27755 135. BD*( 1) C 9 - P 17 0.04345 0.03227 136. BD*( 1) C 13 - H 14 0.00439 0.27755 137. BD*( 1) C 13 - H 15 0.00439 0.27755 138. BD*( 1) C 13 - H 16 0.00439 0.27755 139. BD*( 1) C 13 - P 17 0.04345 0.03227 ------------------------------- 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 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0015 -0.0013 25.3085 25.3085 25.3086 Low frequencies --- 161.2545 195.7493 195.7493 Diagonal vibrational polarizability: 3.5293531 3.5293531 3.5293531 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 161.2545 195.7492 195.7492 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0232 0.0232 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 0.01 0.04 -0.01 -0.29 0.00 0.29 3 1 -0.20 0.20 0.00 -0.03 0.03 -0.02 0.27 -0.28 0.02 4 1 0.00 -0.20 0.20 -0.02 0.01 -0.01 -0.02 0.28 -0.27 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 0.30 0.00 0.30 0.02 -0.04 0.01 7 1 0.20 -0.20 0.00 -0.28 0.28 0.02 0.00 0.00 -0.02 8 1 0.00 0.20 0.20 0.02 -0.28 -0.28 0.02 -0.04 -0.03 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.01 10 1 0.00 0.20 -0.20 0.02 0.28 -0.28 0.02 0.03 -0.02 11 1 0.20 0.00 0.20 0.30 0.00 0.30 0.01 0.04 0.00 12 1 -0.20 -0.20 0.00 -0.28 -0.28 0.02 0.01 0.01 -0.02 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 14 1 -0.20 0.00 0.20 0.01 -0.04 -0.01 -0.30 0.00 0.30 15 1 0.20 0.20 0.00 -0.03 -0.03 -0.02 0.28 0.29 0.02 16 1 0.00 -0.20 -0.20 -0.02 -0.01 -0.01 -0.02 -0.29 -0.29 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 195.7492 223.1026 223.1026 Red. masses -- 1.0255 2.3417 2.3417 Frc consts -- 0.0232 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.19 0.00 -0.19 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.22 0.22 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.22 0.22 -0.15 0.15 -0.15 -0.25 -0.09 0.08 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.19 0.00 0.19 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.08 9 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 10 1 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.08 11 1 -0.18 0.00 -0.18 0.00 -0.29 0.00 -0.17 0.00 -0.17 12 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 14 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 15 1 0.21 0.20 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 16 1 0.03 -0.20 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.0722 271.0722 271.0723 Red. masses -- 2.4777 2.4777 2.4777 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7724 1.7724 1.7724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.05 0.14 -0.04 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.14 -0.05 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.00 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 10 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 11 1 0.01 0.25 0.00 -0.18 0.00 -0.18 0.10 -0.27 -0.10 12 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 13 6 0.10 0.05 0.10 0.03 -0.14 0.03 -0.11 0.00 0.11 14 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 15 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.04 -0.14 0.31 16 1 0.19 0.06 0.20 -0.04 -0.14 -0.04 -0.31 0.14 0.04 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.4772 756.3423 756.3423 Red. masses -- 3.9100 3.5893 3.5893 Frc consts -- 0.8698 1.2098 1.2098 IR Inten -- 0.0000 4.2749 4.2749 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.07 -0.01 -0.06 0.18 0.19 0.18 2 1 0.14 0.14 0.14 -0.18 -0.25 -0.19 0.15 0.13 0.15 3 1 0.14 0.14 0.14 0.08 -0.04 0.05 0.22 0.19 0.21 4 1 0.14 0.14 0.14 0.06 -0.03 0.08 0.21 0.19 0.22 5 6 -0.15 -0.15 0.15 -0.12 -0.06 0.10 0.01 0.03 -0.08 6 1 -0.14 -0.14 0.14 -0.19 -0.26 0.23 0.14 0.10 -0.02 7 1 -0.14 -0.14 0.14 -0.03 -0.14 0.08 -0.08 -0.11 0.16 8 1 -0.14 -0.14 0.14 0.05 -0.03 -0.04 0.18 0.18 -0.09 9 6 0.15 -0.15 -0.15 0.11 -0.08 -0.14 -0.08 0.03 0.01 10 1 0.14 -0.14 -0.14 0.10 -0.15 -0.05 0.16 -0.11 -0.08 11 1 0.14 -0.14 -0.14 0.24 -0.26 -0.19 -0.02 0.10 0.14 12 1 0.14 -0.14 -0.14 -0.02 -0.04 0.04 -0.09 0.18 0.18 13 6 -0.15 0.15 -0.15 0.17 -0.13 0.17 0.09 -0.14 0.09 14 1 -0.14 0.14 -0.14 0.24 -0.28 0.24 -0.01 0.07 -0.01 15 1 -0.14 0.14 -0.14 0.08 -0.15 0.09 0.21 -0.12 0.19 16 1 -0.14 0.14 -0.14 0.11 -0.16 0.09 0.19 -0.12 0.21 17 15 0.00 0.00 0.00 -0.05 0.17 -0.04 -0.12 -0.06 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.3423 823.8482 823.8482 Red. masses -- 3.5893 1.1711 1.1711 Frc consts -- 1.2098 0.4683 0.4683 IR Inten -- 4.2749 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 -0.04 0.02 0.02 0.02 -0.06 0.04 2 1 0.07 0.01 -0.06 -0.02 -0.13 -0.15 0.23 0.31 0.18 3 1 -0.10 -0.16 -0.19 0.02 -0.14 -0.09 -0.23 -0.06 -0.22 4 1 0.18 0.16 0.09 0.22 0.14 0.15 -0.09 0.06 -0.18 5 6 0.15 0.18 -0.15 0.04 -0.06 -0.02 -0.02 -0.02 -0.04 6 1 0.08 0.04 -0.08 0.18 0.31 -0.23 0.15 0.13 -0.02 7 1 0.23 0.17 -0.22 -0.18 0.06 0.09 -0.15 -0.14 0.22 8 1 0.21 0.17 -0.23 -0.22 -0.06 0.23 0.09 0.14 0.02 9 6 0.14 -0.17 -0.14 0.04 0.06 -0.02 -0.02 0.02 -0.04 10 1 0.21 -0.16 -0.23 -0.22 0.06 0.23 0.09 -0.14 0.02 11 1 0.06 -0.02 -0.07 0.18 -0.31 -0.23 0.15 -0.13 -0.02 12 1 0.23 -0.16 -0.22 -0.18 -0.06 0.09 -0.15 0.14 0.22 13 6 -0.04 0.01 0.03 -0.04 -0.02 0.02 0.02 0.06 0.04 14 1 0.06 0.01 -0.07 -0.02 0.13 -0.15 0.23 -0.31 0.18 15 1 -0.10 0.16 -0.19 0.02 0.14 -0.09 -0.23 0.06 -0.22 16 1 0.18 -0.15 0.09 0.22 -0.14 0.15 -0.09 -0.06 -0.18 17 15 -0.12 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.8482 973.4626 973.4626 Red. masses -- 1.1711 1.2987 1.2987 Frc consts -- 0.4683 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.06 0.00 -0.06 -0.03 0.07 -0.03 2 1 -0.11 0.00 0.10 -0.10 0.00 0.10 -0.19 -0.26 -0.19 3 1 0.11 0.21 0.24 0.12 0.22 0.23 0.18 0.01 0.13 4 1 -0.24 -0.21 -0.11 -0.23 -0.22 -0.12 0.13 0.01 0.18 5 6 0.04 0.00 0.04 -0.06 0.00 -0.06 0.03 -0.07 -0.03 6 1 -0.11 0.00 -0.11 0.10 0.00 0.10 0.19 0.26 -0.19 7 1 0.11 0.21 -0.24 -0.12 -0.22 0.23 -0.18 -0.01 0.13 8 1 -0.24 -0.21 0.11 0.23 0.22 -0.12 -0.13 -0.01 0.18 9 6 -0.04 0.00 -0.04 0.06 0.00 0.06 -0.03 -0.07 0.03 10 1 0.24 -0.21 -0.11 -0.23 0.22 0.12 0.13 -0.01 -0.18 11 1 0.11 0.00 0.11 -0.10 0.00 -0.10 -0.19 0.26 0.19 12 1 -0.11 0.21 0.24 0.12 -0.22 -0.23 0.18 -0.01 -0.13 13 6 -0.04 0.00 0.04 -0.06 0.00 0.06 0.03 0.07 0.03 14 1 0.10 0.00 -0.11 0.10 0.00 -0.10 0.19 -0.26 0.19 15 1 -0.11 0.21 -0.24 -0.12 0.22 -0.23 -0.18 0.01 -0.13 16 1 0.24 -0.21 0.11 0.23 -0.22 0.12 -0.13 0.01 -0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.3530 1013.3530 1013.3530 Red. masses -- 1.5929 1.5929 1.5929 Frc consts -- 0.9637 0.9637 0.9637 IR Inten -- 77.7243 77.7243 77.7243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.07 -0.03 0.08 -0.02 0.04 -0.03 0.04 2 1 0.15 0.02 -0.13 -0.16 -0.23 -0.18 0.15 0.20 0.15 3 1 -0.14 -0.27 -0.28 0.20 -0.01 0.13 -0.11 0.03 -0.06 4 1 0.26 0.27 0.11 0.17 0.03 0.22 -0.06 0.03 -0.11 5 6 -0.04 0.03 0.04 -0.03 0.08 0.02 0.07 0.00 0.07 6 1 -0.14 -0.19 0.14 -0.18 -0.25 0.18 -0.14 0.00 -0.14 7 1 0.10 -0.03 -0.05 0.21 0.00 -0.15 0.13 0.27 -0.27 8 1 0.05 -0.03 -0.10 0.16 0.01 -0.22 -0.26 -0.27 0.12 9 6 -0.04 -0.04 0.04 0.02 0.08 -0.02 0.07 0.00 0.07 10 1 0.07 0.03 -0.13 -0.14 0.01 0.20 -0.27 0.27 0.13 11 1 -0.17 0.22 0.17 0.16 -0.22 -0.15 -0.14 0.00 -0.14 12 1 0.13 0.03 -0.07 -0.20 0.02 0.15 0.12 -0.27 -0.26 13 6 -0.07 -0.01 0.07 0.02 0.08 0.03 0.04 0.03 0.04 14 1 0.13 0.02 -0.15 0.18 -0.23 0.15 0.16 -0.21 0.16 15 1 -0.11 0.27 -0.26 -0.21 0.03 -0.17 -0.12 -0.03 -0.06 16 1 0.28 -0.27 0.14 -0.13 -0.01 -0.20 -0.06 -0.03 -0.12 17 15 0.07 0.01 -0.07 0.01 -0.09 0.00 -0.07 0.00 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9520 1361.9520 1361.9520 Red. masses -- 1.2054 1.2054 1.2054 Frc consts -- 1.3174 1.3174 1.3174 IR Inten -- 21.0328 21.0328 21.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 0.03 0.03 0.03 0.04 0.04 0.04 2 1 -0.12 -0.28 -0.11 -0.06 -0.18 -0.09 -0.12 -0.26 -0.11 3 1 -0.13 -0.11 -0.27 -0.07 -0.09 -0.18 -0.11 -0.12 -0.27 4 1 -0.27 -0.11 -0.13 -0.18 -0.07 -0.08 -0.27 -0.13 -0.10 5 6 0.01 0.00 0.00 -0.04 -0.03 0.04 0.06 0.06 -0.06 6 1 -0.02 -0.01 -0.01 0.09 0.22 -0.10 -0.16 -0.36 0.15 7 1 -0.02 0.01 0.02 0.11 0.09 -0.22 -0.15 -0.16 0.36 8 1 -0.01 -0.01 0.00 0.22 0.08 -0.11 -0.36 -0.16 0.15 9 6 0.02 -0.02 -0.02 -0.06 0.06 0.06 -0.01 0.02 0.01 10 1 -0.12 0.06 0.05 0.40 -0.16 -0.18 0.08 -0.05 -0.02 11 1 -0.07 0.12 0.04 0.17 -0.40 -0.18 0.03 -0.08 -0.04 12 1 -0.06 0.04 0.13 0.17 -0.17 -0.39 0.02 -0.05 -0.08 13 6 0.06 -0.06 0.06 0.00 0.00 0.00 -0.02 0.03 -0.03 14 1 -0.17 0.39 -0.16 0.01 0.01 -0.02 0.07 -0.17 0.08 15 1 -0.17 0.16 -0.38 0.00 0.01 0.00 0.06 -0.09 0.18 16 1 -0.38 0.16 -0.17 -0.01 -0.01 -0.02 0.18 -0.08 0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.1125 1454.2776 1454.2776 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3466 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 0.01 0.01 0.01 -0.03 0.02 2 1 0.11 0.24 0.11 0.20 0.05 -0.16 -0.03 -0.19 -0.12 3 1 0.11 0.11 0.24 0.18 -0.13 0.07 -0.20 0.29 0.12 4 1 0.24 0.11 0.11 -0.12 -0.03 -0.07 0.07 0.31 -0.26 5 6 0.04 0.04 -0.04 0.02 -0.03 -0.01 -0.01 -0.01 -0.02 6 1 -0.11 -0.24 0.11 -0.12 -0.19 0.03 0.16 -0.05 0.19 7 1 -0.11 -0.11 0.24 -0.26 0.31 -0.07 0.06 0.03 -0.12 8 1 -0.24 -0.11 0.11 0.12 0.29 0.19 -0.07 0.13 0.18 9 6 -0.04 0.04 0.04 0.02 0.03 -0.01 -0.01 0.01 -0.02 10 1 0.24 -0.11 -0.11 0.12 -0.29 0.19 -0.07 -0.13 0.18 11 1 0.11 -0.24 -0.11 -0.12 0.19 0.03 0.16 0.05 0.20 12 1 0.11 -0.11 -0.24 -0.26 -0.31 -0.07 0.07 -0.03 -0.12 13 6 0.04 -0.04 0.04 -0.02 -0.01 0.01 0.01 0.03 0.02 14 1 -0.11 0.24 -0.11 0.19 -0.05 -0.16 -0.03 0.19 -0.12 15 1 -0.11 0.11 -0.24 0.18 0.13 0.07 -0.19 -0.29 0.12 16 1 -0.24 0.11 -0.11 -0.12 0.03 -0.07 0.07 -0.31 -0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2776 1461.7438 1461.7438 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.26 0.26 0.00 -0.25 0.07 0.17 0.07 3 1 0.18 -0.07 0.14 0.18 -0.07 0.14 0.19 -0.25 -0.08 4 1 -0.14 0.08 -0.18 -0.14 0.07 -0.18 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 0.26 0.00 0.26 -0.26 0.00 -0.25 -0.07 -0.17 0.07 7 1 0.18 -0.07 -0.14 -0.18 0.07 0.14 -0.19 0.25 -0.08 8 1 -0.14 0.08 0.18 0.14 -0.07 -0.18 0.08 0.25 0.19 9 6 0.02 0.00 0.02 -0.02 0.00 -0.02 -0.01 -0.02 0.01 10 1 0.14 0.07 -0.18 -0.14 -0.07 0.18 -0.08 0.25 -0.19 11 1 -0.26 0.00 -0.26 0.26 0.00 0.25 0.07 -0.17 -0.07 12 1 -0.18 -0.07 0.14 0.18 0.07 -0.14 0.19 0.25 0.08 13 6 0.02 0.00 -0.02 0.02 0.00 -0.02 0.01 0.02 0.01 14 1 -0.26 0.00 0.26 -0.26 0.00 0.25 -0.07 0.17 -0.07 15 1 -0.18 -0.08 -0.14 -0.18 -0.07 -0.14 -0.19 -0.25 0.08 16 1 0.14 0.07 0.18 0.14 0.07 0.18 0.08 -0.25 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.2195 1481.2195 1481.2195 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5220 25.5220 25.5220 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.02 -0.01 -0.01 0.02 -0.01 2 1 -0.31 0.00 0.31 0.04 0.11 0.05 0.08 0.18 0.07 3 1 -0.23 0.08 -0.18 0.12 -0.19 -0.08 0.19 -0.25 -0.07 4 1 0.18 -0.08 0.23 -0.07 -0.19 0.13 -0.08 -0.24 0.18 5 6 0.01 -0.02 0.00 -0.02 0.00 -0.02 -0.01 0.02 0.01 6 1 -0.05 -0.11 0.04 0.31 0.00 0.31 0.07 0.18 -0.08 7 1 -0.13 0.18 -0.07 0.23 -0.08 -0.18 0.18 -0.25 0.08 8 1 0.08 0.18 0.12 -0.18 0.08 0.23 -0.07 -0.25 -0.19 9 6 0.01 0.02 0.00 -0.02 0.00 -0.02 0.01 0.02 -0.01 10 1 0.08 -0.18 0.12 -0.18 -0.09 0.23 0.08 -0.25 0.18 11 1 -0.05 0.11 0.04 0.31 0.01 0.31 -0.08 0.18 0.07 12 1 -0.13 -0.19 -0.07 0.22 0.07 -0.19 -0.19 -0.25 -0.07 13 6 0.02 0.00 -0.02 0.00 -0.02 0.00 0.01 0.02 0.01 14 1 -0.31 0.00 0.31 0.04 -0.10 0.05 -0.07 0.18 -0.08 15 1 -0.23 -0.08 -0.18 0.12 0.18 -0.08 -0.19 -0.25 0.08 16 1 0.19 0.07 0.22 -0.07 0.18 0.12 0.08 -0.25 -0.19 17 15 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.2962 3063.2962 3063.2962 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7117 5.7117 5.7117 IR Inten -- 4.8824 4.8824 4.8824 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.16 0.17 -0.16 0.23 -0.24 0.23 -0.02 0.02 -0.02 3 1 -0.16 -0.16 0.16 0.24 0.24 -0.24 -0.02 -0.02 0.02 4 1 0.16 -0.16 -0.16 -0.24 0.24 0.24 0.02 -0.02 -0.02 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 -0.14 0.14 0.14 0.00 0.00 0.00 -0.25 0.26 0.25 7 1 -0.13 -0.14 -0.14 0.00 0.00 0.00 -0.25 -0.25 -0.26 8 1 0.14 -0.13 0.13 0.00 0.00 0.00 0.26 -0.25 0.25 9 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 -0.19 -0.19 -0.19 0.00 0.00 0.00 0.22 0.21 0.21 11 1 0.19 0.20 -0.19 0.00 0.00 0.00 -0.21 -0.21 0.21 12 1 0.19 -0.19 0.19 -0.01 0.01 -0.01 -0.21 0.21 -0.22 13 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 14 1 0.17 0.17 0.17 0.23 0.23 0.23 0.02 0.02 0.02 15 1 0.16 -0.16 -0.17 0.23 -0.23 -0.24 0.02 -0.02 -0.02 16 1 -0.17 -0.17 0.17 -0.24 -0.23 0.23 -0.02 -0.01 0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.4155 3156.6150 3156.6150 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7208 6.4919 6.4919 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 0.02 -0.04 0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 -0.24 0.23 -0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 0.12 0.11 -0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 -0.12 0.11 0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 -0.02 0.04 0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 0.24 -0.23 -0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 -0.12 -0.11 -0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 0.12 -0.11 0.12 9 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 0.02 0.04 -0.02 10 1 0.17 0.17 0.17 0.20 0.21 0.20 -0.12 -0.11 -0.12 11 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 -0.24 -0.23 0.24 12 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 0.12 -0.11 0.12 13 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 -0.02 -0.04 -0.02 14 1 0.17 0.17 0.17 0.01 0.00 -0.01 0.24 0.23 0.24 15 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 -0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 0.12 0.11 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.1110 3157.1110 3157.1110 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4819 6.4819 6.4819 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.02 0.04 -0.03 -0.03 0.00 0.03 2 1 0.08 -0.08 0.09 0.28 -0.27 0.28 -0.01 0.00 0.00 3 1 0.10 0.10 -0.10 -0.18 -0.17 0.17 0.20 0.21 -0.20 4 1 0.18 -0.18 -0.18 0.10 -0.09 -0.11 0.20 -0.21 -0.20 5 6 0.03 -0.04 -0.02 0.02 0.01 0.03 -0.03 0.00 -0.03 6 1 -0.28 0.27 0.28 0.09 -0.08 -0.08 0.00 0.00 -0.01 7 1 0.11 0.09 0.10 -0.18 -0.18 -0.17 0.20 0.21 0.20 8 1 -0.17 0.17 -0.18 -0.10 0.10 -0.09 0.20 -0.21 0.20 9 6 0.03 0.04 -0.02 0.02 -0.01 0.03 0.03 0.00 0.03 10 1 -0.18 -0.18 -0.19 -0.10 -0.10 -0.10 -0.20 -0.21 -0.20 11 1 -0.28 -0.27 0.28 0.09 0.08 -0.08 0.01 0.00 0.00 12 1 0.10 -0.09 0.09 -0.18 0.18 -0.18 -0.20 0.21 -0.20 13 6 -0.03 -0.01 0.02 -0.02 -0.04 -0.03 0.03 0.00 -0.03 14 1 0.08 0.08 0.09 0.28 0.27 0.28 0.00 0.00 -0.01 15 1 0.09 -0.10 -0.09 -0.19 0.17 0.18 -0.20 0.21 0.20 16 1 0.17 0.18 -0.18 0.10 0.09 -0.10 -0.20 -0.21 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.0829 3159.0829 3159.0829 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4948 6.4948 6.4948 IR Inten -- 3.7183 3.7183 3.7183 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 -0.01 0.02 -0.02 0.02 -0.04 0.02 2 1 -0.01 0.02 -0.02 0.16 -0.15 0.16 -0.24 0.24 -0.24 3 1 -0.24 -0.24 0.23 -0.12 -0.11 0.11 0.12 0.11 -0.11 4 1 -0.25 0.26 0.25 0.03 -0.03 -0.03 -0.13 0.13 0.14 5 6 0.02 -0.02 -0.01 -0.04 -0.01 -0.04 0.02 -0.04 -0.02 6 1 -0.15 0.15 0.16 -0.05 0.04 0.03 -0.24 0.24 0.24 7 1 0.03 0.03 0.03 0.26 0.27 0.26 0.12 0.11 0.11 8 1 -0.11 0.11 -0.12 0.22 -0.23 0.22 -0.13 0.13 -0.14 9 6 0.02 0.03 -0.01 -0.04 0.00 -0.04 -0.02 -0.04 0.02 10 1 -0.13 -0.13 -0.13 0.23 0.24 0.23 0.10 0.10 0.11 11 1 -0.18 -0.18 0.18 -0.03 -0.02 0.01 0.23 0.22 -0.23 12 1 0.05 -0.04 0.04 0.25 -0.26 0.25 -0.14 0.13 -0.13 13 6 0.04 0.01 -0.04 -0.01 -0.03 -0.02 -0.02 -0.04 -0.02 14 1 -0.04 -0.04 -0.05 0.18 0.17 0.18 0.22 0.22 0.22 15 1 -0.22 0.23 0.22 -0.13 0.12 0.13 -0.13 0.12 0.12 16 1 -0.26 -0.27 0.26 0.04 0.04 -0.04 0.10 0.10 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.42057 545.42057 545.42057 X -0.53526 0.82582 -0.17752 Y 0.67678 0.29353 -0.67513 Z 0.50543 0.48151 0.71602 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30890 3.30890 3.30890 Zero-point vibrational energy 401179.8 (Joules/Mol) 95.88427 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.01 281.64 281.64 281.64 320.99 (Kelvin) 320.99 390.01 390.01 390.01 884.09 1088.21 1088.21 1088.21 1185.33 1185.33 1185.33 1400.59 1400.59 1457.99 1457.99 1457.99 1959.54 1959.54 1959.54 1998.62 2092.38 2092.38 2092.38 2103.12 2103.12 2131.14 2131.14 2131.14 4407.39 4407.39 4407.39 4410.44 4541.66 4541.66 4542.37 4542.37 4542.37 4545.21 4545.21 4545.21 Zero-point correction= 0.152801 (Hartree/Particle) Thermal correction to Energy= 0.161293 Thermal correction to Enthalpy= 0.162237 Thermal correction to Gibbs Free Energy= 0.123670 Sum of electronic and zero-point Energies= -500.674229 Sum of electronic and thermal Energies= -500.665737 Sum of electronic and thermal Enthalpies= -500.664793 Sum of electronic and thermal Free Energies= -500.703360 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.213 30.244 81.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.435 24.283 20.083 Vibration 1 0.622 1.890 2.535 Vibration 2 0.636 1.846 2.173 Vibration 3 0.636 1.846 2.173 Vibration 4 0.636 1.846 2.173 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.589 Vibration 8 0.675 1.727 1.589 Vibration 9 0.675 1.727 1.589 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.130555D-56 -56.884205 -130.980723 Total V=0 0.250822D+14 13.399366 30.853181 Vib (Bot) 0.318076D-68 -68.497469 -157.721251 Vib (Bot) 1 0.125322D+01 0.098027 0.225716 Vib (Bot) 2 0.102027D+01 0.008713 0.020063 Vib (Bot) 3 0.102027D+01 0.008713 0.020063 Vib (Bot) 4 0.102027D+01 0.008713 0.020063 Vib (Bot) 5 0.885444D+00 -0.052839 -0.121666 Vib (Bot) 6 0.885444D+00 -0.052839 -0.121666 Vib (Bot) 7 0.712562D+00 -0.147177 -0.338889 Vib (Bot) 8 0.712562D+00 -0.147177 -0.338889 Vib (Bot) 9 0.712562D+00 -0.147177 -0.338889 Vib (Bot) 10 0.239378D+00 -0.620916 -1.429711 Vib (V=0) 0.611086D+02 1.786102 4.112652 Vib (V=0) 1 0.184928D+01 0.267003 0.614797 Vib (V=0) 2 0.163620D+01 0.213835 0.492374 Vib (V=0) 3 0.163620D+01 0.213835 0.492374 Vib (V=0) 4 0.163620D+01 0.213835 0.492374 Vib (V=0) 5 0.151686D+01 0.180947 0.416645 Vib (V=0) 6 0.151686D+01 0.180947 0.416645 Vib (V=0) 7 0.137049D+01 0.136874 0.315165 Vib (V=0) 8 0.137049D+01 0.136874 0.315165 Vib (V=0) 9 0.137049D+01 0.136874 0.315165 Vib (V=0) 10 0.105435D+01 0.022984 0.052923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120161D+05 4.079762 9.394000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002297 0.000003279 -0.000005704 2 1 0.000011428 0.000016136 0.000022645 3 1 0.000011404 -0.000027698 -0.000002561 4 1 -0.000029928 0.000001431 -0.000002460 5 6 0.000002333 -0.000006566 0.000000003 6 1 -0.000029912 -0.000003012 0.000000115 7 1 0.000011258 0.000011606 -0.000025344 8 1 0.000011444 0.000011694 0.000025220 9 6 -0.000006968 -0.000000011 0.000000026 10 1 0.000007061 0.000014564 -0.000025334 11 1 0.000007223 -0.000029182 0.000000024 12 1 0.000007247 0.000014652 0.000025231 13 6 0.000002339 0.000003298 0.000005675 14 1 0.000011261 0.000016058 -0.000022785 15 1 -0.000029909 0.000001440 0.000002675 16 1 0.000011423 -0.000027689 0.000002573 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029928 RMS 0.000014713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029892 RMS 0.000012011 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00123 0.00177 0.00177 0.00177 0.03017 Eigenvalues --- 0.03017 0.03017 0.03896 0.03896 0.03896 Eigenvalues --- 0.03981 0.03981 0.04409 0.04409 0.04409 Eigenvalues --- 0.07336 0.07336 0.11511 0.11511 0.11511 Eigenvalues --- 0.11736 0.11736 0.11736 0.11754 0.14120 Eigenvalues --- 0.14120 0.14120 0.15787 0.15787 0.22431 Eigenvalues --- 0.22431 0.22431 0.23074 0.34494 0.34494 Eigenvalues --- 0.34501 0.34501 0.34501 0.34580 0.34580 Eigenvalues --- 0.34580 0.34964 0.34964 0.34964 0.34993 Angle between quadratic step and forces= 18.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.60D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R2 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R3 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R4 3.43252 -0.00001 0.00000 -0.00008 -0.00008 3.43244 R5 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R6 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R7 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R8 3.43252 -0.00001 0.00000 -0.00008 -0.00008 3.43244 R9 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R10 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R11 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R12 3.43252 -0.00001 0.00000 -0.00008 -0.00008 3.43244 R13 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R14 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R15 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R16 3.43252 -0.00001 0.00000 -0.00008 -0.00008 3.43244 A1 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A2 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A3 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A4 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A5 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A6 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A7 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A8 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A9 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A10 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A11 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A12 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A13 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A14 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A15 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A16 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A17 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A18 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A19 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A20 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A21 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A22 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A23 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A24 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.835190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0103 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0103 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9283 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0103 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9283 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9283 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0103 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0103 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9283 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0103 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9283 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9283 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0103 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0103 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9283 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0103 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9283 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9283 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0103 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0103 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9283 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0103 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9283 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9283 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 180.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-032|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+) |EZP16|02-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||PMe4 opt and freq||1,1|C,-1.0346788819,2.25464 20104,-1.4867910759|H,-1.3974935692,1.7429473771,-2.3822833256|H,-1.39 66573958,3.286281308,-1.4948022882|H,0.0585736938,2.260711899,-1.49837 6691|C,-1.025158968,-0.3115700932,0.000732489|H,0.0681420884,-0.318568 7874,-0.0032778267|H,-1.3813751337,-0.8332439704,0.8931105891|H,-1.387 9251746,-0.8363333094,-0.8871844613|C,-3.4497294908,1.3971381498,0.006 6878261|H,-3.8182929215,0.8841659676,0.899096254|H,-3.824006789,2.4244 105596,0.0062822411|H,-3.8248429624,0.8810766286,-0.8811987963|C,-1.02 37658138,2.2597891793,1.4793707466|H,-1.3799748848,1.7512100971,2.3792 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0257,0.,0.,0.|||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 02 17:35:11 2019.