Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\P(CH3)4 +_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/7=10,14=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81662 H 0. 1.02782 2.18945 H -0.89012 -0.51391 2.18945 H 0.89012 -0.51391 2.18945 C 0. -1.71273 -0.60554 H -0.89012 -2.23554 -0.2453 H 0. -1.72163 -1.69886 H 0.89012 -2.23554 -0.2453 C -1.48326 0.85636 -0.60554 H -1.49097 1.88864 -0.2453 H -1.49097 0.86081 -1.69886 H -2.38109 0.3469 -0.2453 C 1.48326 0.85636 -0.60554 H 1.49097 0.86081 -1.69886 H 1.49097 1.88864 -0.2453 H 2.38109 0.3469 -0.2453 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 estimate D2E/DX2 ! ! R2 R(1,3) 1.0934 estimate D2E/DX2 ! ! R3 R(1,4) 1.0934 estimate D2E/DX2 ! ! R4 R(1,17) 1.8166 estimate D2E/DX2 ! ! R5 R(5,6) 1.0934 estimate D2E/DX2 ! ! R6 R(5,7) 1.0934 estimate D2E/DX2 ! ! R7 R(5,8) 1.0934 estimate D2E/DX2 ! ! R8 R(5,17) 1.8166 estimate D2E/DX2 ! ! R9 R(9,10) 1.0934 estimate D2E/DX2 ! ! R10 R(9,11) 1.0934 estimate D2E/DX2 ! ! R11 R(9,12) 1.0934 estimate D2E/DX2 ! ! R12 R(9,17) 1.8166 estimate D2E/DX2 ! ! R13 R(13,14) 1.0934 estimate D2E/DX2 ! ! R14 R(13,15) 1.0934 estimate D2E/DX2 ! ! R15 R(13,16) 1.0934 estimate D2E/DX2 ! ! R16 R(13,17) 1.8166 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0008 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0008 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9377 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0008 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9377 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9377 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0008 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0008 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9377 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0008 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9377 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9377 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0008 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0008 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9377 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0008 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.9377 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9377 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0008 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0008 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9377 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0008 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.9377 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9377 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) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 180.0 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) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 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) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 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) 180.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 180.0 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 0.000000 0.000000 1.816620 2 1 0 0.000000 1.027824 2.189451 3 1 0 -0.890121 -0.513912 2.189451 4 1 0 0.890121 -0.513912 2.189451 5 6 0 0.000000 -1.712726 -0.605540 6 1 0 -0.890121 -2.235539 -0.245297 7 1 0 0.000000 -1.721627 -1.698858 8 1 0 0.890121 -2.235539 -0.245297 9 6 0 -1.483264 0.856363 -0.605540 10 1 0 -1.490973 1.888637 -0.245297 11 1 0 -1.490973 0.860813 -1.698858 12 1 0 -2.381094 0.346902 -0.245297 13 6 0 1.483264 0.856363 -0.605540 14 1 0 1.490973 0.860813 -1.698858 15 1 0 1.490973 1.888637 -0.245297 16 1 0 2.381094 0.346902 -0.245297 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093355 0.000000 3 H 1.093355 1.780243 0.000000 4 H 1.093355 1.780243 1.780243 0.000000 5 C 2.966529 3.914408 3.168825 3.168825 0.000000 6 H 3.168825 4.167715 2.981945 3.472932 1.093355 7 H 3.914408 4.762188 4.167715 4.167715 1.093355 8 H 3.168825 4.167715 3.472932 2.981945 1.093355 9 C 2.966529 3.168825 3.168825 3.914408 2.966529 10 H 3.168825 2.981945 3.472932 4.167715 3.914408 11 H 3.914408 4.167715 4.167715 4.762188 3.168825 12 H 3.168825 3.472932 2.981945 4.167715 3.168825 13 C 2.966529 3.168825 3.914408 3.168825 2.966529 14 H 3.914408 4.167715 4.762188 4.167715 3.168825 15 H 3.168825 2.981945 4.167715 3.472932 3.914408 16 H 3.168825 3.472932 4.167715 2.981945 3.168825 17 P 1.816620 2.418702 2.418702 2.418702 1.816620 6 7 8 9 10 6 H 0.000000 7 H 1.780243 0.000000 8 H 1.780243 1.780243 0.000000 9 C 3.168825 3.168825 3.914408 0.000000 10 H 4.167715 4.167715 4.762188 1.093355 0.000000 11 H 3.472932 2.981945 4.167715 1.093355 1.780243 12 H 2.981945 3.472932 4.167715 1.093355 1.780243 13 C 3.914408 3.168825 3.168825 2.966529 3.168825 14 H 4.167715 2.981945 3.472932 3.168825 3.472932 15 H 4.762188 4.167715 4.167715 3.168825 2.981945 16 H 4.167715 3.472932 2.981945 3.914408 4.167715 17 P 2.418702 2.418702 2.418702 1.816620 2.418702 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168825 3.914408 0.000000 14 H 2.981945 4.167715 1.093355 0.000000 15 H 3.472932 4.167715 1.093355 1.780243 0.000000 16 H 4.167715 4.762188 1.093355 1.780243 1.780243 17 P 2.418702 2.418702 1.816620 2.418702 2.418702 16 17 16 H 0.000000 17 P 2.418702 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 1.048826 1.048826 1.048826 2 1 0 1.683688 1.683688 0.424866 3 1 0 0.424866 1.683688 1.683688 4 1 0 1.683688 0.424866 1.683688 5 6 0 -1.048826 -1.048826 1.048826 6 1 0 -1.683688 -0.424866 1.683688 7 1 0 -1.683688 -1.683688 0.424866 8 1 0 -0.424866 -1.683688 1.683688 9 6 0 -1.048826 1.048826 -1.048826 10 1 0 -0.424866 1.683688 -1.683688 11 1 0 -1.683688 0.424866 -1.683688 12 1 0 -1.683688 1.683688 -0.424866 13 6 0 1.048826 -1.048826 -1.048826 14 1 0 0.424866 -1.683688 -1.683688 15 1 0 1.683688 -0.424866 -1.683688 16 1 0 1.683688 -1.683688 -0.424866 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080889 3.3080889 3.3080889 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 262.6465069083 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=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) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030205 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60221 -0.60221 -0.57872 Alpha occ. eigenvalues -- -0.57872 -0.57872 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10151 -0.05115 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02554 0.19717 0.19717 0.19717 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29668 0.43582 0.43582 0.43582 Alpha virt. eigenvalues -- 0.46747 0.46747 0.46747 0.47403 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57685 0.57685 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71107 0.71609 0.71609 0.71609 0.74102 Alpha virt. eigenvalues -- 0.74102 0.81600 0.81600 0.81600 1.09558 Alpha virt. eigenvalues -- 1.09558 1.09558 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23849 1.30713 1.30713 1.50563 1.50563 Alpha virt. eigenvalues -- 1.50563 1.75090 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85334 1.87436 1.87436 1.88012 1.88012 Alpha virt. eigenvalues -- 1.88012 1.93270 1.93270 1.93270 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14666 2.14666 2.14666 Alpha virt. eigenvalues -- 2.19080 2.19080 2.19080 2.19381 2.19381 Alpha virt. eigenvalues -- 2.41977 2.47522 2.47522 2.47522 2.61123 Alpha virt. eigenvalues -- 2.61123 2.65354 2.65354 2.65354 2.67374 Alpha virt. eigenvalues -- 2.67374 2.67374 2.95803 3.00631 3.00631 Alpha virt. eigenvalues -- 3.00631 3.22452 3.22452 3.22452 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25156 3.25156 3.25156 3.34963 Alpha virt. eigenvalues -- 4.26246 4.27334 4.27334 4.27334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135777 0.377497 0.377497 0.377497 -0.032240 -0.001792 2 H 0.377497 0.484073 -0.016371 -0.016371 0.001666 0.000006 3 H 0.377497 -0.016371 0.484073 -0.016371 -0.001792 0.000784 4 H 0.377497 -0.016371 -0.016371 0.484073 -0.001792 -0.000137 5 C -0.032240 0.001666 -0.001792 -0.001792 5.135777 0.377497 6 H -0.001792 0.000006 0.000784 -0.000137 0.377497 0.484073 7 H 0.001666 -0.000029 0.000006 0.000006 0.377497 -0.016371 8 H -0.001792 0.000006 -0.000137 0.000784 0.377497 -0.016371 9 C -0.032240 -0.001792 -0.001792 0.001666 -0.032240 -0.001792 10 H -0.001792 0.000784 -0.000137 0.000006 0.001666 0.000006 11 H 0.001666 0.000006 0.000006 -0.000029 -0.001792 -0.000137 12 H -0.001792 -0.000137 0.000784 0.000006 -0.001792 0.000784 13 C -0.032240 -0.001792 0.001666 -0.001792 -0.032240 0.001666 14 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 0.000006 15 H -0.001792 0.000784 0.000006 -0.000137 0.001666 -0.000029 16 H -0.001792 -0.000137 0.000006 0.000784 -0.001792 0.000006 17 P 0.345252 -0.021422 -0.021422 -0.021422 0.345252 -0.021422 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032240 -0.001792 0.001666 -0.001792 2 H -0.000029 0.000006 -0.001792 0.000784 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000784 4 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 5 C 0.377497 0.377497 -0.032240 0.001666 -0.001792 -0.001792 6 H -0.016371 -0.016371 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484073 -0.016371 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016371 0.484073 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135777 0.377497 0.377497 0.377497 10 H 0.000006 -0.000029 0.377497 0.484073 -0.016371 -0.016371 11 H 0.000784 0.000006 0.377497 -0.016371 0.484073 -0.016371 12 H -0.000137 0.000006 0.377497 -0.016371 -0.016371 0.484073 13 C -0.001792 -0.001792 -0.032240 -0.001792 -0.001792 0.001666 14 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 15 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 16 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 17 P -0.021422 -0.021422 0.345252 -0.021422 -0.021422 -0.021422 13 14 15 16 17 1 C -0.032240 0.001666 -0.001792 -0.001792 0.345252 2 H -0.001792 0.000006 0.000784 -0.000137 -0.021422 3 H 0.001666 -0.000029 0.000006 0.000006 -0.021422 4 H -0.001792 0.000006 -0.000137 0.000784 -0.021422 5 C -0.032240 -0.001792 0.001666 -0.001792 0.345252 6 H 0.001666 0.000006 -0.000029 0.000006 -0.021422 7 H -0.001792 0.000784 0.000006 -0.000137 -0.021422 8 H -0.001792 -0.000137 0.000006 0.000784 -0.021422 9 C -0.032240 -0.001792 -0.001792 0.001666 0.345252 10 H -0.001792 -0.000137 0.000784 0.000006 -0.021422 11 H -0.001792 0.000784 -0.000137 0.000006 -0.021422 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021422 13 C 5.135777 0.377497 0.377497 0.377497 0.345252 14 H 0.377497 0.484073 -0.016371 -0.016371 -0.021422 15 H 0.377497 -0.016371 0.484073 -0.016371 -0.021422 16 H 0.377497 -0.016371 -0.016371 0.484073 -0.021422 17 P 0.345252 -0.021422 -0.021422 -0.021422 13.150597 Mulliken charges: 1 1 C -0.511043 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.511043 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.511043 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.511043 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.725463 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068634 5 C 0.068634 9 C 0.068634 13 C 0.068634 17 P 0.725463 Electronic spatial extent (au): = 603.2578 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= -31.2614 YY= -31.2614 ZZ= -31.2614 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= 1.9939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9041 YYYY= -246.9041 ZZZZ= -246.9041 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4051 XXZZ= -74.4051 YYZZ= -74.4051 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626465069083D+02 E-N=-1.693508631192D+03 KE= 4.978517109771D+02 Symmetry A KE= 2.853336160865D+02 Symmetry B1 KE= 7.083936496354D+01 Symmetry B2 KE= 7.083936496354D+01 Symmetry B3 KE= 7.083936496354D+01 ******************************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: Title Card Required Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25531 2 C 1 S Val( 2S) 1.20604 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28197 -0.31705 6 C 1 px Ryd( 3p) 0.00146 0.49001 7 C 1 py Val( 2p) 1.28197 -0.31705 8 C 1 py Ryd( 3p) 0.00146 0.49001 9 C 1 pz Val( 2p) 1.28197 -0.31705 10 C 1 pz Ryd( 3p) 0.00146 0.49001 11 C 1 dxy Ryd( 3d) 0.00094 2.23926 12 C 1 dxz Ryd( 3d) 0.00094 2.23926 13 C 1 dyz Ryd( 3d) 0.00094 2.23926 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75457 15 C 1 dz2 Ryd( 3d) 0.00010 1.75457 16 H 2 S Val( 1S) 0.70112 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00017 2.37133 19 H 2 py Ryd( 2p) 0.00017 2.37133 20 H 2 pz Ryd( 2p) 0.00014 2.35297 21 H 3 S Val( 1S) 0.70112 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00014 2.35297 24 H 3 py Ryd( 2p) 0.00017 2.37133 25 H 3 pz Ryd( 2p) 0.00017 2.37133 26 H 4 S Val( 1S) 0.70112 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00017 2.37133 29 H 4 py Ryd( 2p) 0.00014 2.35297 30 H 4 pz Ryd( 2p) 0.00017 2.37133 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20604 -0.52902 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28197 -0.31705 36 C 5 px Ryd( 3p) 0.00146 0.49001 37 C 5 py Val( 2p) 1.28197 -0.31705 38 C 5 py Ryd( 3p) 0.00146 0.49001 39 C 5 pz Val( 2p) 1.28197 -0.31705 40 C 5 pz Ryd( 3p) 0.00146 0.49001 41 C 5 dxy Ryd( 3d) 0.00094 2.23926 42 C 5 dxz Ryd( 3d) 0.00094 2.23926 43 C 5 dyz Ryd( 3d) 0.00094 2.23926 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75457 45 C 5 dz2 Ryd( 3d) 0.00010 1.75457 46 H 6 S Val( 1S) 0.70112 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00017 2.37133 49 H 6 py Ryd( 2p) 0.00014 2.35297 50 H 6 pz Ryd( 2p) 0.00017 2.37133 51 H 7 S Val( 1S) 0.70112 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37133 54 H 7 py Ryd( 2p) 0.00017 2.37133 55 H 7 pz Ryd( 2p) 0.00014 2.35297 56 H 8 S Val( 1S) 0.70112 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.35297 59 H 8 py Ryd( 2p) 0.00017 2.37133 60 H 8 pz Ryd( 2p) 0.00017 2.37133 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20604 -0.52902 63 C 9 S Ryd( 3S) 0.00142 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28197 -0.31705 66 C 9 px Ryd( 3p) 0.00146 0.49001 67 C 9 py Val( 2p) 1.28197 -0.31705 68 C 9 py Ryd( 3p) 0.00146 0.49001 69 C 9 pz Val( 2p) 1.28197 -0.31705 70 C 9 pz Ryd( 3p) 0.00146 0.49001 71 C 9 dxy Ryd( 3d) 0.00094 2.23926 72 C 9 dxz Ryd( 3d) 0.00094 2.23926 73 C 9 dyz Ryd( 3d) 0.00094 2.23926 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75457 75 C 9 dz2 Ryd( 3d) 0.00010 1.75457 76 H 10 S Val( 1S) 0.70112 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35297 79 H 10 py Ryd( 2p) 0.00017 2.37133 80 H 10 pz Ryd( 2p) 0.00017 2.37133 81 H 11 S Val( 1S) 0.70112 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37133 84 H 11 py Ryd( 2p) 0.00014 2.35297 85 H 11 pz Ryd( 2p) 0.00017 2.37133 86 H 12 S Val( 1S) 0.70112 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37133 89 H 12 py Ryd( 2p) 0.00017 2.37133 90 H 12 pz Ryd( 2p) 0.00014 2.35297 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28197 -0.31705 96 C 13 px Ryd( 3p) 0.00146 0.49001 97 C 13 py Val( 2p) 1.28197 -0.31705 98 C 13 py Ryd( 3p) 0.00146 0.49001 99 C 13 pz Val( 2p) 1.28197 -0.31705 100 C 13 pz Ryd( 3p) 0.00146 0.49001 101 C 13 dxy Ryd( 3d) 0.00094 2.23926 102 C 13 dxz Ryd( 3d) 0.00094 2.23926 103 C 13 dyz Ryd( 3d) 0.00094 2.23926 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75457 105 C 13 dz2 Ryd( 3d) 0.00010 1.75457 106 H 14 S Val( 1S) 0.70112 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00014 2.35297 109 H 14 py Ryd( 2p) 0.00017 2.37133 110 H 14 pz Ryd( 2p) 0.00017 2.37133 111 H 15 S Val( 1S) 0.70112 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00017 2.37133 114 H 15 py Ryd( 2p) 0.00014 2.35297 115 H 15 pz Ryd( 2p) 0.00017 2.37133 116 H 16 S Val( 1S) 0.70112 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00017 2.37133 119 H 16 py Ryd( 2p) 0.00017 2.37133 120 H 16 pz Ryd( 2p) 0.00014 2.35297 121 P 17 S Cor( 1S) 2.00000 -76.49189 122 P 17 S Cor( 2S) 1.99865 -7.46644 123 P 17 S Val( 3S) 1.03711 -0.56897 124 P 17 S Ryd( 4S) 0.00204 0.50108 125 P 17 S Ryd( 5S) 0.00000 3.25236 126 P 17 px Cor( 2p) 1.99983 -4.96023 127 P 17 px Val( 3p) 0.75046 -0.24749 128 P 17 px Ryd( 4p) 0.00056 0.22887 129 P 17 py Cor( 2p) 1.99983 -4.96023 130 P 17 py Val( 3p) 0.75046 -0.24749 131 P 17 py Ryd( 4p) 0.00056 0.22887 132 P 17 pz Cor( 2p) 1.99983 -4.96023 133 P 17 pz Val( 3p) 0.75046 -0.24749 134 P 17 pz Ryd( 4p) 0.00056 0.22887 135 P 17 dxy Ryd( 3d) 0.01133 0.87815 136 P 17 dxz Ryd( 3d) 0.01133 0.87815 137 P 17 dyz Ryd( 3d) 0.01133 0.87815 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65122 139 P 17 dz2 Ryd( 3d) 0.00448 0.65122 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 -1.06019 1.99942 5.05195 0.00882 7.06019 H 2 0.29784 0.00000 0.70112 0.00104 0.70216 H 3 0.29784 0.00000 0.70112 0.00104 0.70216 H 4 0.29784 0.00000 0.70112 0.00104 0.70216 C 5 -1.06019 1.99942 5.05195 0.00882 7.06019 H 6 0.29784 0.00000 0.70112 0.00104 0.70216 H 7 0.29784 0.00000 0.70112 0.00104 0.70216 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 C 9 -1.06019 1.99942 5.05195 0.00882 7.06019 H 10 0.29784 0.00000 0.70112 0.00104 0.70216 H 11 0.29784 0.00000 0.70112 0.00104 0.70216 H 12 0.29784 0.00000 0.70112 0.00104 0.70216 C 13 -1.06019 1.99942 5.05195 0.00882 7.06019 H 14 0.29784 0.00000 0.70112 0.00104 0.70216 H 15 0.29784 0.00000 0.70112 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 P 17 1.66671 9.99814 3.28850 0.04666 13.33329 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% 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 49.72329 0.27671 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 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22644 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -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 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 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 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.79%) 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 -0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.79%) 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 0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.79%) 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 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 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 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.79%) 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 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.79%) 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 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.79%) 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 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 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 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 -0.1752 0.1435 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0021 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4340 0.0164 -0.4340 0.0164 -0.4340 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.82( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.0988 -0.1667 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1667 -0.0988 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.1667 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.95( 95.44%) 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 -0.1752 -0.1435 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0021 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4340 -0.0164 0.4340 0.0164 -0.4340 0.2581 -0.2581 -0.2581 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( 87.51%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.82( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.1667 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.0988 -0.1667 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1667 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.95( 95.44%) 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 0.1752 0.1435 0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0021 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4340 0.0164 -0.4340 -0.0164 0.4340 -0.2581 0.2581 -0.2581 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( 87.51%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.82( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1667 -0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.1667 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.0988 0.1667 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.95( 95.44%) 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 0.1752 -0.1435 -0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0021 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4340 -0.0164 0.4340 -0.0164 0.4340 -0.2581 -0.2581 0.2581 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( 87.51%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.82( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1667 0.0988 0.0988 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.95( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.1667 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.95( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.0988 0.1667 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.95( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 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 -0.1221 0.9868 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1221 0.0000 0.0000 0.0000 0.0000 0.9868 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9868 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( 98.52%)d 0.01( 1.48%) 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 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 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 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.21%) 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 0.0100 -0.0051 0.0029 ( 64.79%) -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 ( 35.21%) 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 -0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.21%) 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 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* 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 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.21%) 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 -0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.21%) 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 0.0100 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.21%) 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 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* 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 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 225.5 126.0 226.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 44.5 126.0 43.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 315.0 56.2 315.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - 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 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 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 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /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 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.59 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 1.98386 -0.69143 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69143 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69143 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78605 131(g),135(g),139(g),129(v) 133(v),136(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69143 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69143 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69143 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78605 127(g),135(g),139(g),124(v) 132(v),137(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69143 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69143 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69143 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78605 127(g),131(g),139(g),126(v) 130(v),138(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69143 127(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69143 131(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69143 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78605 127(g),131(g),135(g),125(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49188 22. CR ( 2) P 17 1.99865 -7.46619 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96023 24. CR ( 4) P 17 1.99983 -4.96023 25. CR ( 5) P 17 1.99983 -4.96023 26. RY*( 1) C 1 0.00114 0.96549 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65368 29. RY*( 4) C 1 0.00016 0.83861 30. RY*( 5) C 1 0.00001 4.05524 31. RY*( 6) C 1 0.00001 2.03297 32. RY*( 7) C 1 0.00001 2.04845 33. RY*( 8) C 1 0.00001 2.05963 34. RY*( 9) C 1 0.00001 1.74771 35. RY*( 10) C 1 0.00001 1.74767 36. RY*( 1) H 2 0.00059 0.56839 37. RY*( 2) H 2 0.00007 2.06289 38. RY*( 3) H 2 0.00005 2.14034 39. RY*( 4) H 2 0.00000 2.81556 40. RY*( 1) H 3 0.00059 0.56839 41. RY*( 2) H 3 0.00007 2.06289 42. RY*( 3) H 3 0.00005 2.14034 43. RY*( 4) H 3 0.00000 2.81556 44. RY*( 1) H 4 0.00059 0.56839 45. RY*( 2) H 4 0.00007 2.06289 46. RY*( 3) H 4 0.00005 2.14034 47. RY*( 4) H 4 0.00000 2.81556 48. RY*( 1) C 5 0.00114 0.96549 49. RY*( 2) C 5 0.00094 0.65368 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83861 52. RY*( 5) C 5 0.00001 4.05524 53. RY*( 6) C 5 0.00001 2.03297 54. RY*( 7) C 5 0.00001 2.04845 55. RY*( 8) C 5 0.00001 2.05963 56. RY*( 9) C 5 0.00001 1.74771 57. RY*( 10) C 5 0.00001 1.74767 58. RY*( 1) H 6 0.00059 0.56839 59. RY*( 2) H 6 0.00007 2.06289 60. RY*( 3) H 6 0.00005 2.14034 61. RY*( 4) H 6 0.00000 2.81556 62. RY*( 1) H 7 0.00059 0.56839 63. RY*( 2) H 7 0.00007 2.06289 64. RY*( 3) H 7 0.00005 2.14034 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56839 67. RY*( 2) H 8 0.00007 2.06289 68. RY*( 3) H 8 0.00005 2.14034 69. RY*( 4) H 8 0.00000 2.81556 70. RY*( 1) C 9 0.00114 0.96549 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65368 73. RY*( 4) C 9 0.00016 0.83861 74. RY*( 5) C 9 0.00001 4.05524 75. RY*( 6) C 9 0.00001 2.03297 76. RY*( 7) C 9 0.00001 2.04845 77. RY*( 8) C 9 0.00001 2.05963 78. RY*( 9) C 9 0.00001 1.74771 79. RY*( 10) C 9 0.00001 1.74767 80. RY*( 1) H 10 0.00059 0.56839 81. RY*( 2) H 10 0.00007 2.06289 82. RY*( 3) H 10 0.00005 2.14034 83. RY*( 4) H 10 0.00000 2.81556 84. RY*( 1) H 11 0.00059 0.56839 85. RY*( 2) H 11 0.00007 2.06289 86. RY*( 3) H 11 0.00005 2.14034 87. RY*( 4) H 11 0.00000 2.81556 88. RY*( 1) H 12 0.00059 0.56839 89. RY*( 2) H 12 0.00007 2.06289 90. RY*( 3) H 12 0.00005 2.14034 91. RY*( 4) H 12 0.00000 2.81556 92. RY*( 1) C 13 0.00114 0.96549 93. RY*( 2) C 13 0.00094 0.65368 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83861 96. RY*( 5) C 13 0.00001 4.05524 97. RY*( 6) C 13 0.00001 2.03297 98. RY*( 7) C 13 0.00001 2.04845 99. RY*( 8) C 13 0.00001 2.05963 100. RY*( 9) C 13 0.00001 1.74771 101. RY*( 10) C 13 0.00001 1.74767 102. RY*( 1) H 14 0.00059 0.56839 103. RY*( 2) H 14 0.00007 2.06289 104. RY*( 3) H 14 0.00005 2.14034 105. RY*( 4) H 14 0.00000 2.81556 106. RY*( 1) H 15 0.00059 0.56839 107. RY*( 2) H 15 0.00007 2.06289 108. RY*( 3) H 15 0.00005 2.14034 109. RY*( 4) H 15 0.00000 2.81556 110. RY*( 1) H 16 0.00059 0.56839 111. RY*( 2) H 16 0.00007 2.06289 112. RY*( 3) H 16 0.00005 2.14034 113. RY*( 4) H 16 0.00000 2.81556 114. RY*( 1) P 17 0.00546 0.85483 115. RY*( 2) P 17 0.00546 0.85483 116. RY*( 3) P 17 0.00546 0.85483 117. RY*( 4) P 17 0.00448 0.65122 118. RY*( 5) P 17 0.00448 0.65122 119. RY*( 6) P 17 0.00204 0.50081 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 3.25236 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 0.04344 0.03212 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 0.04344 0.03212 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 0.04344 0.03212 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 0.04344 0.03212 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22644 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- 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 0.000000000 0.000000000 -0.000002577 2 1 0.000000000 -0.000033027 -0.000037769 3 1 0.000028603 0.000016514 -0.000037769 4 1 -0.000028603 0.000016514 -0.000037769 5 6 0.000000000 0.000002430 0.000000859 6 1 0.000028603 0.000041114 -0.000002979 7 1 0.000000000 0.000024600 0.000043728 8 1 -0.000028603 0.000041114 -0.000002979 9 6 0.000002104 -0.000001215 0.000000859 10 1 0.000021304 -0.000045328 -0.000002979 11 1 0.000021304 -0.000012300 0.000043728 12 1 0.000049907 0.000004214 -0.000002979 13 6 -0.000002104 -0.000001215 0.000000859 14 1 -0.000021304 -0.000012300 0.000043728 15 1 -0.000021304 -0.000045328 -0.000002979 16 1 -0.000049907 0.000004214 -0.000002979 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049907 RMS 0.000024348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115886 RMS 0.000033436 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00944 0.00944 0.00944 0.00944 0.05318 Eigenvalues --- 0.05318 0.05318 0.06099 0.06099 0.06099 Eigenvalues --- 0.06099 0.06099 0.06099 0.06099 0.06099 Eigenvalues --- 0.14690 0.14690 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 0.24850 Eigenvalues --- 0.24850 0.24850 0.24850 0.34428 0.34428 Eigenvalues --- 0.34428 0.34428 0.34428 0.34428 0.34428 Eigenvalues --- 0.34428 0.34428 0.34428 0.34428 0.34428 RFO step: Lambda=-3.75921581D-07 EMin= 9.44395944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032610 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.45D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R2 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R3 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R4 3.43292 -0.00012 0.00000 -0.00047 -0.00047 3.43245 R5 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R6 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R7 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R8 3.43292 -0.00012 0.00000 -0.00047 -0.00047 3.43245 R9 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R10 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R11 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R12 3.43292 -0.00012 0.00000 -0.00047 -0.00047 3.43245 R13 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R14 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R15 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R16 3.43292 -0.00012 0.00000 -0.00047 -0.00047 3.43245 A1 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A2 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A3 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A4 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A5 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A6 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A7 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A8 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A9 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A10 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A11 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A12 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A13 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A14 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A15 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A16 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A17 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A18 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A19 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A20 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A21 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A22 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A23 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A24 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000116 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000809 0.000060 NO RMS Displacement 0.000326 0.000040 NO Predicted change in Energy=-1.879608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816374 2 1 0 0.000000 1.027817 2.189024 3 1 0 -0.890116 -0.513909 2.189024 4 1 0 0.890116 -0.513909 2.189024 5 6 0 0.000000 -1.712493 -0.605458 6 1 0 -0.890116 -2.235134 -0.245157 7 1 0 0.000000 -1.721225 -1.698710 8 1 0 0.890116 -2.235134 -0.245157 9 6 0 -1.483063 0.856247 -0.605458 10 1 0 -1.490625 1.888430 -0.245157 11 1 0 -1.490625 0.860613 -1.698710 12 1 0 -2.380741 0.346704 -0.245157 13 6 0 1.483063 0.856247 -0.605458 14 1 0 1.490625 0.860613 -1.698710 15 1 0 1.490625 1.888430 -0.245157 16 1 0 2.380741 0.346704 -0.245157 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093287 1.780232 0.000000 4 H 1.093287 1.780232 1.780232 0.000000 5 C 2.966126 3.913877 3.168286 3.168286 0.000000 6 H 3.168286 4.167060 2.981250 3.472330 1.093287 7 H 3.913877 4.761482 4.167060 4.167060 1.093287 8 H 3.168286 4.167060 3.472330 2.981250 1.093287 9 C 2.966126 3.168286 3.168286 3.913877 2.966126 10 H 3.168286 2.981250 3.472330 4.167060 3.913877 11 H 3.913877 4.167060 4.167060 4.761482 3.168286 12 H 3.168286 3.472330 2.981250 4.167060 3.168286 13 C 2.966126 3.168286 3.913877 3.168286 2.966126 14 H 3.913877 4.167060 4.761482 4.167060 3.168286 15 H 3.168286 2.981250 4.167060 3.472330 3.913877 16 H 3.168286 3.472330 4.167060 2.981250 3.168286 17 P 1.816374 2.418312 2.418312 2.418312 1.816374 6 7 8 9 10 6 H 0.000000 7 H 1.780232 0.000000 8 H 1.780232 1.780232 0.000000 9 C 3.168286 3.168286 3.913877 0.000000 10 H 4.167060 4.167060 4.761482 1.093287 0.000000 11 H 3.472330 2.981250 4.167060 1.093287 1.780232 12 H 2.981250 3.472330 4.167060 1.093287 1.780232 13 C 3.913877 3.168286 3.168286 2.966126 3.168286 14 H 4.167060 2.981250 3.472330 3.168286 3.472330 15 H 4.761482 4.167060 4.167060 3.168286 2.981250 16 H 4.167060 3.472330 2.981250 3.913877 4.167060 17 P 2.418312 2.418312 2.418312 1.816374 2.418312 11 12 13 14 15 11 H 0.000000 12 H 1.780232 0.000000 13 C 3.168286 3.913877 0.000000 14 H 2.981250 4.167060 1.093287 0.000000 15 H 3.472330 4.167060 1.093287 1.780232 0.000000 16 H 4.167060 4.761482 1.093287 1.780232 1.780232 17 P 2.418312 2.418312 1.816374 2.418312 2.418312 16 17 16 H 0.000000 17 P 2.418312 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 1.048684 1.048684 1.048684 2 1 0 1.683438 1.683438 0.424624 3 1 0 0.424624 1.683438 1.683438 4 1 0 1.683438 0.424624 1.683438 5 6 0 -1.048684 -1.048684 1.048684 6 1 0 -1.683438 -0.424624 1.683438 7 1 0 -1.683438 -1.683438 0.424624 8 1 0 -0.424624 -1.683438 1.683438 9 6 0 -1.048684 1.048684 -1.048684 10 1 0 -0.424624 1.683438 -1.683438 11 1 0 -1.683438 0.424624 -1.683438 12 1 0 -1.683438 1.683438 -0.424624 13 6 0 1.048684 -1.048684 -1.048684 14 1 0 0.424624 -1.683438 -1.683438 15 1 0 1.683438 -0.424624 -1.683438 16 1 0 1.683438 -1.683438 -0.424624 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090398 3.3090398 3.3090398 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 262.6813129856 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: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\P(CH3)4+_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=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030388 A.U. after 6 cycles NFock= 6 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 0.000000000 0.000000000 -0.000005545 2 1 0.000000000 -0.000001352 0.000001938 3 1 0.000001171 0.000000676 0.000001938 4 1 -0.000001171 0.000000676 0.000001938 5 6 0.000000000 0.000005228 0.000001848 6 1 0.000001171 -0.000001601 -0.000001283 7 1 0.000000000 -0.000002278 0.000000629 8 1 -0.000001171 -0.000001601 -0.000001283 9 6 0.000004528 -0.000002614 0.000001848 10 1 -0.000001972 -0.000000213 -0.000001283 11 1 -0.000001972 0.000001139 0.000000629 12 1 -0.000000801 0.000001815 -0.000001283 13 6 -0.000004528 -0.000002614 0.000001848 14 1 0.000001972 0.000001139 0.000000629 15 1 0.000001972 -0.000000213 -0.000001283 16 1 0.000000801 0.000001815 -0.000001283 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005545 RMS 0.000001930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002357 RMS 0.000001288 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.84D-07 DEPred=-1.88D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00944 0.00944 0.00944 0.00944 0.05318 Eigenvalues --- 0.05318 0.05318 0.06100 0.06100 0.06100 Eigenvalues --- 0.06100 0.06100 0.06100 0.06100 0.06100 Eigenvalues --- 0.14690 0.14690 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16632 0.24636 Eigenvalues --- 0.24850 0.24850 0.24850 0.34143 0.34428 Eigenvalues --- 0.34428 0.34428 0.34428 0.34428 0.34428 Eigenvalues --- 0.34428 0.34428 0.34428 0.34428 0.34428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97847 0.02153 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43245 0.00000 0.00001 -0.00001 0.00000 3.43245 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43245 0.00000 0.00001 -0.00001 0.00000 3.43245 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43245 0.00000 0.00001 -0.00001 0.00000 3.43245 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43245 0.00000 0.00001 -0.00001 0.00000 3.43245 A1 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A2 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A3 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A4 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A5 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A6 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A7 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A8 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A9 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A10 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A11 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A12 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A13 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A14 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A15 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A16 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A17 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A18 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A19 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A20 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A21 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A22 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90256 A23 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A24 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-4.012251D-10 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) 109.0098 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0098 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9288 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0098 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9288 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0098 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0098 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9288 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0098 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9288 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9288 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0098 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0098 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9288 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0098 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9288 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9288 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0098 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0098 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9288 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0098 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9288 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9288 -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) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -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) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -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) 180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816374 2 1 0 0.000000 1.027817 2.189024 3 1 0 -0.890116 -0.513909 2.189024 4 1 0 0.890116 -0.513909 2.189024 5 6 0 0.000000 -1.712493 -0.605458 6 1 0 -0.890116 -2.235134 -0.245157 7 1 0 0.000000 -1.721225 -1.698710 8 1 0 0.890116 -2.235134 -0.245157 9 6 0 -1.483063 0.856247 -0.605458 10 1 0 -1.490625 1.888430 -0.245157 11 1 0 -1.490625 0.860613 -1.698710 12 1 0 -2.380741 0.346704 -0.245157 13 6 0 1.483063 0.856247 -0.605458 14 1 0 1.490625 0.860613 -1.698710 15 1 0 1.490625 1.888430 -0.245157 16 1 0 2.380741 0.346704 -0.245157 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093287 1.780232 0.000000 4 H 1.093287 1.780232 1.780232 0.000000 5 C 2.966126 3.913877 3.168286 3.168286 0.000000 6 H 3.168286 4.167060 2.981250 3.472330 1.093287 7 H 3.913877 4.761482 4.167060 4.167060 1.093287 8 H 3.168286 4.167060 3.472330 2.981250 1.093287 9 C 2.966126 3.168286 3.168286 3.913877 2.966126 10 H 3.168286 2.981250 3.472330 4.167060 3.913877 11 H 3.913877 4.167060 4.167060 4.761482 3.168286 12 H 3.168286 3.472330 2.981250 4.167060 3.168286 13 C 2.966126 3.168286 3.913877 3.168286 2.966126 14 H 3.913877 4.167060 4.761482 4.167060 3.168286 15 H 3.168286 2.981250 4.167060 3.472330 3.913877 16 H 3.168286 3.472330 4.167060 2.981250 3.168286 17 P 1.816374 2.418312 2.418312 2.418312 1.816374 6 7 8 9 10 6 H 0.000000 7 H 1.780232 0.000000 8 H 1.780232 1.780232 0.000000 9 C 3.168286 3.168286 3.913877 0.000000 10 H 4.167060 4.167060 4.761482 1.093287 0.000000 11 H 3.472330 2.981250 4.167060 1.093287 1.780232 12 H 2.981250 3.472330 4.167060 1.093287 1.780232 13 C 3.913877 3.168286 3.168286 2.966126 3.168286 14 H 4.167060 2.981250 3.472330 3.168286 3.472330 15 H 4.761482 4.167060 4.167060 3.168286 2.981250 16 H 4.167060 3.472330 2.981250 3.913877 4.167060 17 P 2.418312 2.418312 2.418312 1.816374 2.418312 11 12 13 14 15 11 H 0.000000 12 H 1.780232 0.000000 13 C 3.168286 3.913877 0.000000 14 H 2.981250 4.167060 1.093287 0.000000 15 H 3.472330 4.167060 1.093287 1.780232 0.000000 16 H 4.167060 4.761482 1.093287 1.780232 1.780232 17 P 2.418312 2.418312 1.816374 2.418312 2.418312 16 17 16 H 0.000000 17 P 2.418312 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 1.048684 1.048684 1.048684 2 1 0 1.683438 1.683438 0.424624 3 1 0 0.424624 1.683438 1.683438 4 1 0 1.683438 0.424624 1.683438 5 6 0 -1.048684 -1.048684 1.048684 6 1 0 -1.683438 -0.424624 1.683438 7 1 0 -1.683438 -1.683438 0.424624 8 1 0 -0.424624 -1.683438 1.683438 9 6 0 -1.048684 1.048684 -1.048684 10 1 0 -0.424624 1.683438 -1.683438 11 1 0 -1.683438 0.424624 -1.683438 12 1 0 -1.683438 1.683438 -0.424624 13 6 0 1.048684 -1.048684 -1.048684 14 1 0 0.424624 -1.683438 -1.683438 15 1 0 1.683438 -0.424624 -1.683438 16 1 0 1.683438 -1.683438 -0.424624 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090398 3.3090398 3.3090398 ********************************************************************** 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 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19722 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57690 0.57690 0.57690 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71622 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75111 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87435 1.87435 1.88008 1.88008 Alpha virt. eigenvalues -- 1.88008 1.93274 1.93274 1.93274 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 2.14681 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19108 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41968 2.47512 2.47512 2.47512 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67389 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34972 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135710 0.377514 0.377514 0.377514 -0.032268 -0.001795 2 H 0.377514 0.484053 -0.016360 -0.016360 0.001668 0.000006 3 H 0.377514 -0.016360 0.484053 -0.016360 -0.001795 0.000785 4 H 0.377514 -0.016360 -0.016360 0.484053 -0.001795 -0.000137 5 C -0.032268 0.001668 -0.001795 -0.001795 5.135710 0.377514 6 H -0.001795 0.000006 0.000785 -0.000137 0.377514 0.484053 7 H 0.001668 -0.000029 0.000006 0.000006 0.377514 -0.016360 8 H -0.001795 0.000006 -0.000137 0.000785 0.377514 -0.016360 9 C -0.032268 -0.001795 -0.001795 0.001668 -0.032268 -0.001795 10 H -0.001795 0.000785 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.000137 12 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.000785 13 C -0.032268 -0.001795 0.001668 -0.001795 -0.032268 0.001668 14 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 15 H -0.001795 0.000785 0.000006 -0.000137 0.001668 -0.000029 16 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.000006 17 P 0.345290 -0.021436 -0.021436 -0.021436 0.345290 -0.021436 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032268 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 -0.001795 0.000785 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001795 -0.000137 0.000006 0.000785 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377514 0.377514 -0.032268 0.001668 -0.001795 -0.001795 6 H -0.016360 -0.016360 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484053 -0.016360 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016360 0.484053 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135710 0.377514 0.377514 0.377514 10 H 0.000006 -0.000029 0.377514 0.484053 -0.016360 -0.016360 11 H 0.000785 0.000006 0.377514 -0.016360 0.484053 -0.016360 12 H -0.000137 0.000006 0.377514 -0.016360 -0.016360 0.484053 13 C -0.001795 -0.001795 -0.032268 -0.001795 -0.001795 0.001668 14 H 0.000785 -0.000137 -0.001795 -0.000137 0.000785 0.000006 15 H 0.000006 0.000006 -0.001795 0.000785 -0.000137 0.000006 16 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 17 P -0.021436 -0.021436 0.345290 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032268 0.001668 -0.001795 -0.001795 0.345290 2 H -0.001795 0.000006 0.000785 -0.000137 -0.021436 3 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 4 H -0.001795 0.000006 -0.000137 0.000785 -0.021436 5 C -0.032268 -0.001795 0.001668 -0.001795 0.345290 6 H 0.001668 0.000006 -0.000029 0.000006 -0.021436 7 H -0.001795 0.000785 0.000006 -0.000137 -0.021436 8 H -0.001795 -0.000137 0.000006 0.000785 -0.021436 9 C -0.032268 -0.001795 -0.001795 0.001668 0.345290 10 H -0.001795 -0.000137 0.000785 0.000006 -0.021436 11 H -0.001795 0.000785 -0.000137 0.000006 -0.021436 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021436 13 C 5.135710 0.377514 0.377514 0.377514 0.345290 14 H 0.377514 0.484053 -0.016360 -0.016360 -0.021436 15 H 0.377514 -0.016360 0.484053 -0.016360 -0.021436 16 H 0.377514 -0.016360 -0.016360 0.484053 -0.021436 17 P 0.345290 -0.021436 -0.021436 -0.021436 13.150885 Mulliken charges: 1 1 C -0.510970 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.510970 6 H 0.193224 7 H 0.193224 8 H 0.193224 9 C -0.510970 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.510970 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725190 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068703 5 C 0.068703 9 C 0.068703 13 C 0.068703 17 P 0.725190 Electronic spatial extent (au): = 603.1053 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= -31.2637 YY= -31.2637 ZZ= -31.2637 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= 1.9852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8488 YYYY= -246.8488 ZZZZ= -246.8488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3957 XXZZ= -74.3957 YYZZ= -74.3957 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626813129856D+02 E-N=-1.693579700960D+03 KE= 4.978542929279D+02 Symmetry A KE= 2.853339476959D+02 Symmetry B1 KE= 7.084011507734D+01 Symmetry B2 KE= 7.084011507734D+01 Symmetry B3 KE= 7.084011507734D+01 ******************************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: Title Card Required Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10825 5 C 1 px Val( 2p) 1.28201 -0.31706 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28201 -0.31706 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28201 -0.31706 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23939 12 C 1 dxz Ryd( 3d) 0.00094 2.23939 13 C 1 dyz Ryd( 3d) 0.00094 2.23939 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75464 15 C 1 dz2 Ryd( 3d) 0.00010 1.75464 16 H 2 S Val( 1S) 0.70113 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00017 2.37137 19 H 2 py Ryd( 2p) 0.00017 2.37137 20 H 2 pz Ryd( 2p) 0.00014 2.35313 21 H 3 S Val( 1S) 0.70113 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00014 2.35313 24 H 3 py Ryd( 2p) 0.00017 2.37137 25 H 3 pz Ryd( 2p) 0.00017 2.37137 26 H 4 S Val( 1S) 0.70113 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00017 2.37137 29 H 4 py Ryd( 2p) 0.00014 2.35313 30 H 4 pz Ryd( 2p) 0.00017 2.37137 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10825 35 C 5 px Val( 2p) 1.28201 -0.31706 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28201 -0.31706 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28201 -0.31706 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23939 42 C 5 dxz Ryd( 3d) 0.00094 2.23939 43 C 5 dyz Ryd( 3d) 0.00094 2.23939 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75464 45 C 5 dz2 Ryd( 3d) 0.00010 1.75464 46 H 6 S Val( 1S) 0.70113 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00017 2.37137 49 H 6 py Ryd( 2p) 0.00014 2.35313 50 H 6 pz Ryd( 2p) 0.00017 2.37137 51 H 7 S Val( 1S) 0.70113 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37137 54 H 7 py Ryd( 2p) 0.00017 2.37137 55 H 7 pz Ryd( 2p) 0.00014 2.35313 56 H 8 S Val( 1S) 0.70113 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.35313 59 H 8 py Ryd( 2p) 0.00017 2.37137 60 H 8 pz Ryd( 2p) 0.00017 2.37137 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20598 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10825 65 C 9 px Val( 2p) 1.28201 -0.31706 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28201 -0.31706 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28201 -0.31706 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23939 72 C 9 dxz Ryd( 3d) 0.00094 2.23939 73 C 9 dyz Ryd( 3d) 0.00094 2.23939 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75464 75 C 9 dz2 Ryd( 3d) 0.00010 1.75464 76 H 10 S Val( 1S) 0.70113 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35313 79 H 10 py Ryd( 2p) 0.00017 2.37137 80 H 10 pz Ryd( 2p) 0.00017 2.37137 81 H 11 S Val( 1S) 0.70113 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37137 84 H 11 py Ryd( 2p) 0.00014 2.35313 85 H 11 pz Ryd( 2p) 0.00017 2.37137 86 H 12 S Val( 1S) 0.70113 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37137 89 H 12 py Ryd( 2p) 0.00017 2.37137 90 H 12 pz Ryd( 2p) 0.00014 2.35313 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10825 95 C 13 px Val( 2p) 1.28201 -0.31706 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28201 -0.31706 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28201 -0.31706 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23939 102 C 13 dxz Ryd( 3d) 0.00094 2.23939 103 C 13 dyz Ryd( 3d) 0.00094 2.23939 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75464 105 C 13 dz2 Ryd( 3d) 0.00010 1.75464 106 H 14 S Val( 1S) 0.70113 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00014 2.35313 109 H 14 py Ryd( 2p) 0.00017 2.37137 110 H 14 pz Ryd( 2p) 0.00017 2.37137 111 H 15 S Val( 1S) 0.70113 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00017 2.37137 114 H 15 py Ryd( 2p) 0.00014 2.35313 115 H 15 pz Ryd( 2p) 0.00017 2.37137 116 H 16 S Val( 1S) 0.70113 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00017 2.37137 119 H 16 py Ryd( 2p) 0.00017 2.37137 120 H 16 pz Ryd( 2p) 0.00014 2.35313 121 P 17 S Cor( 1S) 2.00000 -76.49161 122 P 17 S Cor( 2S) 1.99865 -7.46654 123 P 17 S Val( 3S) 1.03684 -0.56882 124 P 17 S Ryd( 4S) 0.00204 0.50110 125 P 17 S Ryd( 5S) 0.00000 3.25256 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75042 -0.24742 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75042 -0.24742 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75042 -0.24742 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.01133 0.87834 136 P 17 dxz Ryd( 3d) 0.01133 0.87834 137 P 17 dyz Ryd( 3d) 0.01133 0.87834 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65131 139 P 17 dz2 Ryd( 3d) 0.00448 0.65131 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 -1.06025 1.99942 5.05201 0.00883 7.06025 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06025 1.99942 5.05201 0.00883 7.06025 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 C 9 -1.06025 1.99942 5.05201 0.00883 7.06025 H 10 0.29783 0.00000 0.70113 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06025 1.99942 5.05201 0.00883 7.06025 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66710 9.99814 3.28809 0.04667 13.33290 ======================================================================= * 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 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -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 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -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 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)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. (1.98031) 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. (1.98031) 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 -0.4992 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 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 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 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -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 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 16. (1.98031) 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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 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 0.1782 -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( 56.62%)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( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 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 -0.1670 -0.0989 -0.0989 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 -0.0989 -0.1670 -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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -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 0.1782 -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( 56.62%)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( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.88( 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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 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 0.1782 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( 56.62%)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( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.88( 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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -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 0.1782 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( 56.62%)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( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 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 0.1670 0.0989 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 -0.0989 0.0989 0.1670 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 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 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 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 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 0.4992 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -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 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 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 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 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 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 225.5 126.0 226.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 44.5 126.0 43.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 315.0 56.2 315.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - 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 /133. BD*( 1) C 9 - H 11 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 /139. BD*( 1) C 13 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /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 /130. BD*( 1) C 5 - H 8 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 /138. BD*( 1) C 13 - H 16 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 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 /128. BD*( 1) C 5 - H 6 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 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 135(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78614 131(g),135(g),139(g),129(v) 133(v),136(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69147 139(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78614 127(g),135(g),139(g),124(v) 132(v),137(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69147 131(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78614 127(g),131(g),139(g),126(v) 130(v),138(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 131(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 135(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78614 127(g),131(g),135(g),125(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46629 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 0.96566 27. RY*( 2) C 1 0.00094 0.65362 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83840 30. RY*( 5) C 1 0.00001 4.05533 31. RY*( 6) C 1 0.00001 2.03311 32. RY*( 7) C 1 0.00001 2.04858 33. RY*( 8) C 1 0.00001 2.05976 34. RY*( 9) C 1 0.00001 1.74783 35. RY*( 10) C 1 0.00001 1.74779 36. RY*( 1) H 2 0.00059 0.56856 37. RY*( 2) H 2 0.00007 2.06280 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81566 40. RY*( 1) H 3 0.00059 0.56856 41. RY*( 2) H 3 0.00007 2.06280 42. RY*( 3) H 3 0.00005 2.14040 43. RY*( 4) H 3 0.00000 2.81566 44. RY*( 1) H 4 0.00059 0.56856 45. RY*( 2) H 4 0.00007 2.06280 46. RY*( 3) H 4 0.00005 2.14040 47. RY*( 4) H 4 0.00000 2.81566 48. RY*( 1) C 5 0.00114 0.96566 49. RY*( 2) C 5 0.00094 0.65362 50. RY*( 3) C 5 0.00094 0.65362 51. RY*( 4) C 5 0.00016 0.83840 52. RY*( 5) C 5 0.00001 4.05533 53. RY*( 6) C 5 0.00001 2.03311 54. RY*( 7) C 5 0.00001 2.04858 55. RY*( 8) C 5 0.00001 2.05976 56. RY*( 9) C 5 0.00001 1.74783 57. RY*( 10) C 5 0.00001 1.74779 58. RY*( 1) H 6 0.00059 0.56856 59. RY*( 2) H 6 0.00007 2.06280 60. RY*( 3) H 6 0.00005 2.14040 61. RY*( 4) H 6 0.00000 2.81566 62. RY*( 1) H 7 0.00059 0.56856 63. RY*( 2) H 7 0.00007 2.06280 64. RY*( 3) H 7 0.00005 2.14040 65. RY*( 4) H 7 0.00000 2.81566 66. RY*( 1) H 8 0.00059 0.56856 67. RY*( 2) H 8 0.00007 2.06280 68. RY*( 3) H 8 0.00005 2.14040 69. RY*( 4) H 8 0.00000 2.81566 70. RY*( 1) C 9 0.00114 0.96566 71. RY*( 2) C 9 0.00094 0.65362 72. RY*( 3) C 9 0.00094 0.65362 73. RY*( 4) C 9 0.00016 0.83840 74. RY*( 5) C 9 0.00001 4.05533 75. RY*( 6) C 9 0.00001 2.03311 76. RY*( 7) C 9 0.00001 2.04858 77. RY*( 8) C 9 0.00001 2.05976 78. RY*( 9) C 9 0.00001 1.74783 79. RY*( 10) C 9 0.00001 1.74779 80. RY*( 1) H 10 0.00059 0.56856 81. RY*( 2) H 10 0.00007 2.06280 82. RY*( 3) H 10 0.00005 2.14040 83. RY*( 4) H 10 0.00000 2.81566 84. RY*( 1) H 11 0.00059 0.56856 85. RY*( 2) H 11 0.00007 2.06280 86. RY*( 3) H 11 0.00005 2.14040 87. RY*( 4) H 11 0.00000 2.81566 88. RY*( 1) H 12 0.00059 0.56856 89. RY*( 2) H 12 0.00007 2.06280 90. RY*( 3) H 12 0.00005 2.14040 91. RY*( 4) H 12 0.00000 2.81566 92. RY*( 1) C 13 0.00114 0.96566 93. RY*( 2) C 13 0.00094 0.65362 94. RY*( 3) C 13 0.00094 0.65362 95. RY*( 4) C 13 0.00016 0.83840 96. RY*( 5) C 13 0.00001 4.05533 97. RY*( 6) C 13 0.00001 2.03311 98. RY*( 7) C 13 0.00001 2.04858 99. RY*( 8) C 13 0.00001 2.05976 100. RY*( 9) C 13 0.00001 1.74783 101. RY*( 10) C 13 0.00001 1.74779 102. RY*( 1) H 14 0.00059 0.56856 103. RY*( 2) H 14 0.00007 2.06280 104. RY*( 3) H 14 0.00005 2.14040 105. RY*( 4) H 14 0.00000 2.81566 106. RY*( 1) H 15 0.00059 0.56856 107. RY*( 2) H 15 0.00007 2.06280 108. RY*( 3) H 15 0.00005 2.14040 109. RY*( 4) H 15 0.00000 2.81566 110. RY*( 1) H 16 0.00059 0.56856 111. RY*( 2) H 16 0.00007 2.06280 112. RY*( 3) H 16 0.00005 2.14040 113. RY*( 4) H 16 0.00000 2.81566 114. RY*( 1) P 17 0.00546 0.85502 115. RY*( 2) P 17 0.00546 0.85502 116. RY*( 3) P 17 0.00546 0.85502 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50083 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 3.25256 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27762 127. BD*( 1) C 1 - P 17 0.04345 0.03230 128. BD*( 1) C 5 - H 6 0.00439 0.27762 129. BD*( 1) C 5 - H 7 0.00439 0.27762 130. BD*( 1) C 5 - H 8 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03230 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27762 134. BD*( 1) C 9 - H 12 0.00439 0.27762 135. BD*( 1) C 9 - P 17 0.04345 0.03230 136. BD*( 1) C 13 - H 14 0.00439 0.27762 137. BD*( 1) C 13 - H 15 0.00439 0.27762 138. BD*( 1) C 13 - H 16 0.00439 0.27762 139. BD*( 1) C 13 - P 17 0.04345 0.03230 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|YZ13 712|09-Feb-2015|0||# opt=tight freq b3lyp/6-31g(d,p) pop=nbo geom=conn ectivity integral=grid=ultrafine||Title Card Required||1,1|C,0.0000000 001,-0.0000000008,1.8163736415|H,0.0000000001,1.0278173875,2.189023501 8|H,-0.8901159687,-0.5139086951,2.1890235013|H,0.8901159689,-0.5139086 95,2.1890235012|C,0.0000000001,-1.7124934921,-0.605457881|H,-0.8901159 687,-2.2351340476,-0.2451567377|H,0.,-1.7212253529,-1.6987100279|H,0.8 901159689,-2.2351340475,-0.2451567378|C,-1.4830628681,0.856246746,-0.6 054578802|H,-1.4906248817,1.8884300648,-0.2451567364|H,-1.4906248817,0 .8606126769,-1.698710027|H,-2.3807408504,0.3467039822,-0.2451567368|C, 1.4830628679,0.8562467461,-0.6054578803|H,1.4906248814,0.860612677,-1. 6987100272|H,1.4906248815,1.888430065,-0.2451567365|H,2.3807408503,0.3 467039824,-0.2451567371|P,0.,-0.0000000002,0.||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-500.8270304|RMSD=2.062e-009|RMSF=1.930e-006|Dipole=0. ,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 09 14:58:02 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=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=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\P(CH3)4+_freq.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000000001,-0.0000000008,1.8163736415 H,0,0.0000000001,1.0278173875,2.1890235018 H,0,-0.8901159687,-0.5139086951,2.1890235013 H,0,0.8901159689,-0.513908695,2.1890235012 C,0,0.0000000001,-1.7124934921,-0.605457881 H,0,-0.8901159687,-2.2351340476,-0.2451567377 H,0,0.,-1.7212253529,-1.6987100279 H,0,0.8901159689,-2.2351340475,-0.2451567378 C,0,-1.4830628681,0.856246746,-0.6054578802 H,0,-1.4906248817,1.8884300648,-0.2451567364 H,0,-1.4906248817,0.8606126769,-1.698710027 H,0,-2.3807408504,0.3467039822,-0.2451567368 C,0,1.4830628679,0.8562467461,-0.6054578803 H,0,1.4906248814,0.860612677,-1.6987100272 H,0,1.4906248815,1.888430065,-0.2451567365 H,0,2.3807408503,0.3467039824,-0.2451567371 P,0,0.,-0.0000000002,0. 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) 109.0098 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0098 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9288 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0098 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9288 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9288 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0098 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0098 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9288 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0098 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9288 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9288 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0098 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0098 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9288 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0098 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9288 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9288 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0098 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0098 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9288 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0098 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9288 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9288 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) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 180.0 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) -60.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 180.0 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) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0 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) 180.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 60.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 180.0 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 0.000000 0.000000 1.816374 2 1 0 0.000000 1.027817 2.189024 3 1 0 -0.890116 -0.513909 2.189024 4 1 0 0.890116 -0.513909 2.189024 5 6 0 0.000000 -1.712493 -0.605458 6 1 0 -0.890116 -2.235134 -0.245157 7 1 0 0.000000 -1.721225 -1.698710 8 1 0 0.890116 -2.235134 -0.245157 9 6 0 -1.483063 0.856247 -0.605458 10 1 0 -1.490625 1.888430 -0.245157 11 1 0 -1.490625 0.860613 -1.698710 12 1 0 -2.380741 0.346704 -0.245157 13 6 0 1.483063 0.856247 -0.605458 14 1 0 1.490625 0.860613 -1.698710 15 1 0 1.490625 1.888430 -0.245157 16 1 0 2.380741 0.346704 -0.245157 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093287 1.780232 0.000000 4 H 1.093287 1.780232 1.780232 0.000000 5 C 2.966126 3.913877 3.168286 3.168286 0.000000 6 H 3.168286 4.167060 2.981250 3.472330 1.093287 7 H 3.913877 4.761482 4.167060 4.167060 1.093287 8 H 3.168286 4.167060 3.472330 2.981250 1.093287 9 C 2.966126 3.168286 3.168286 3.913877 2.966126 10 H 3.168286 2.981250 3.472330 4.167060 3.913877 11 H 3.913877 4.167060 4.167060 4.761482 3.168286 12 H 3.168286 3.472330 2.981250 4.167060 3.168286 13 C 2.966126 3.168286 3.913877 3.168286 2.966126 14 H 3.913877 4.167060 4.761482 4.167060 3.168286 15 H 3.168286 2.981250 4.167060 3.472330 3.913877 16 H 3.168286 3.472330 4.167060 2.981250 3.168286 17 P 1.816374 2.418312 2.418312 2.418312 1.816374 6 7 8 9 10 6 H 0.000000 7 H 1.780232 0.000000 8 H 1.780232 1.780232 0.000000 9 C 3.168286 3.168286 3.913877 0.000000 10 H 4.167060 4.167060 4.761482 1.093287 0.000000 11 H 3.472330 2.981250 4.167060 1.093287 1.780232 12 H 2.981250 3.472330 4.167060 1.093287 1.780232 13 C 3.913877 3.168286 3.168286 2.966126 3.168286 14 H 4.167060 2.981250 3.472330 3.168286 3.472330 15 H 4.761482 4.167060 4.167060 3.168286 2.981250 16 H 4.167060 3.472330 2.981250 3.913877 4.167060 17 P 2.418312 2.418312 2.418312 1.816374 2.418312 11 12 13 14 15 11 H 0.000000 12 H 1.780232 0.000000 13 C 3.168286 3.913877 0.000000 14 H 2.981250 4.167060 1.093287 0.000000 15 H 3.472330 4.167060 1.093287 1.780232 0.000000 16 H 4.167060 4.761482 1.093287 1.780232 1.780232 17 P 2.418312 2.418312 1.816374 2.418312 2.418312 16 17 16 H 0.000000 17 P 2.418312 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 1.048684 1.048684 1.048684 2 1 0 1.683438 1.683438 0.424624 3 1 0 0.424624 1.683438 1.683438 4 1 0 1.683438 0.424624 1.683438 5 6 0 -1.048684 -1.048684 1.048684 6 1 0 -1.683438 -0.424624 1.683438 7 1 0 -1.683438 -1.683438 0.424624 8 1 0 -0.424624 -1.683438 1.683438 9 6 0 -1.048684 1.048684 -1.048684 10 1 0 -0.424624 1.683438 -1.683438 11 1 0 -1.683438 0.424624 -1.683438 12 1 0 -1.683438 1.683438 -0.424624 13 6 0 1.048684 -1.048684 -1.048684 14 1 0 0.424624 -1.683438 -1.683438 15 1 0 1.683438 -0.424624 -1.683438 16 1 0 1.683438 -1.683438 -0.424624 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090398 3.3090398 3.3090398 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 262.6813129856 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: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\P(CH3)4+_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=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030388 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 0.10546113D+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= 3.18D+00 5.39D-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= 4.72D-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 9.63D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19722 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57690 0.57690 0.57690 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71622 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75111 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87435 1.87435 1.88008 1.88008 Alpha virt. eigenvalues -- 1.88008 1.93274 1.93274 1.93274 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 2.14681 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19108 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41968 2.47512 2.47512 2.47512 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67389 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34972 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135710 0.377514 0.377514 0.377514 -0.032268 -0.001795 2 H 0.377514 0.484053 -0.016360 -0.016360 0.001668 0.000006 3 H 0.377514 -0.016360 0.484053 -0.016360 -0.001795 0.000785 4 H 0.377514 -0.016360 -0.016360 0.484053 -0.001795 -0.000137 5 C -0.032268 0.001668 -0.001795 -0.001795 5.135710 0.377514 6 H -0.001795 0.000006 0.000785 -0.000137 0.377514 0.484053 7 H 0.001668 -0.000029 0.000006 0.000006 0.377514 -0.016360 8 H -0.001795 0.000006 -0.000137 0.000785 0.377514 -0.016360 9 C -0.032268 -0.001795 -0.001795 0.001668 -0.032268 -0.001795 10 H -0.001795 0.000785 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.000137 12 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.000785 13 C -0.032268 -0.001795 0.001668 -0.001795 -0.032268 0.001668 14 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 15 H -0.001795 0.000785 0.000006 -0.000137 0.001668 -0.000029 16 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.000006 17 P 0.345290 -0.021436 -0.021436 -0.021436 0.345290 -0.021436 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032268 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 -0.001795 0.000785 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001795 -0.000137 0.000006 0.000785 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377514 0.377514 -0.032268 0.001668 -0.001795 -0.001795 6 H -0.016360 -0.016360 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484053 -0.016360 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016360 0.484053 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135710 0.377514 0.377514 0.377514 10 H 0.000006 -0.000029 0.377514 0.484053 -0.016360 -0.016360 11 H 0.000785 0.000006 0.377514 -0.016360 0.484053 -0.016360 12 H -0.000137 0.000006 0.377514 -0.016360 -0.016360 0.484053 13 C -0.001795 -0.001795 -0.032268 -0.001795 -0.001795 0.001668 14 H 0.000785 -0.000137 -0.001795 -0.000137 0.000785 0.000006 15 H 0.000006 0.000006 -0.001795 0.000785 -0.000137 0.000006 16 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 17 P -0.021436 -0.021436 0.345290 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032268 0.001668 -0.001795 -0.001795 0.345290 2 H -0.001795 0.000006 0.000785 -0.000137 -0.021436 3 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 4 H -0.001795 0.000006 -0.000137 0.000785 -0.021436 5 C -0.032268 -0.001795 0.001668 -0.001795 0.345290 6 H 0.001668 0.000006 -0.000029 0.000006 -0.021436 7 H -0.001795 0.000785 0.000006 -0.000137 -0.021436 8 H -0.001795 -0.000137 0.000006 0.000785 -0.021436 9 C -0.032268 -0.001795 -0.001795 0.001668 0.345290 10 H -0.001795 -0.000137 0.000785 0.000006 -0.021436 11 H -0.001795 0.000785 -0.000137 0.000006 -0.021436 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021436 13 C 5.135710 0.377514 0.377514 0.377514 0.345290 14 H 0.377514 0.484053 -0.016360 -0.016360 -0.021436 15 H 0.377514 -0.016360 0.484053 -0.016360 -0.021436 16 H 0.377514 -0.016360 -0.016360 0.484053 -0.021436 17 P 0.345290 -0.021436 -0.021436 -0.021436 13.150885 Mulliken charges: 1 1 C -0.510970 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.510970 6 H 0.193224 7 H 0.193224 8 H 0.193224 9 C -0.510970 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.510970 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725189 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068703 5 C 0.068703 9 C 0.068703 13 C 0.068703 17 P 0.725189 APT charges: 1 1 C -0.269705 2 H 0.068820 3 H 0.068820 4 H 0.068820 5 C -0.269705 6 H 0.068820 7 H 0.068820 8 H 0.068820 9 C -0.269705 10 H 0.068820 11 H 0.068820 12 H 0.068820 13 C -0.269705 14 H 0.068820 15 H 0.068820 16 H 0.068820 17 P 1.252980 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063245 5 C -0.063245 9 C -0.063245 13 C -0.063245 17 P 1.252980 Electronic spatial extent (au): = 603.1053 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= -31.2637 YY= -31.2637 ZZ= -31.2637 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= 1.9852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8488 YYYY= -246.8488 ZZZZ= -246.8488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3957 XXZZ= -74.3957 YYZZ= -74.3957 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626813129856D+02 E-N=-1.693579700748D+03 KE= 4.978542928328D+02 Symmetry A KE= 2.853339476746D+02 Symmetry B1 KE= 7.084011505274D+01 Symmetry B2 KE= 7.084011505274D+01 Symmetry B3 KE= 7.084011505274D+01 Exact polarizability: 60.520 0.000 60.520 0.000 0.000 60.520 Approx polarizability: 83.291 0.000 83.291 0.000 0.000 83.291 ******************************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: Title Card Required Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10825 5 C 1 px Val( 2p) 1.28201 -0.31706 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28201 -0.31706 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28201 -0.31706 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23939 12 C 1 dxz Ryd( 3d) 0.00094 2.23939 13 C 1 dyz Ryd( 3d) 0.00094 2.23939 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75464 15 C 1 dz2 Ryd( 3d) 0.00010 1.75464 16 H 2 S Val( 1S) 0.70113 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00017 2.37137 19 H 2 py Ryd( 2p) 0.00017 2.37137 20 H 2 pz Ryd( 2p) 0.00014 2.35313 21 H 3 S Val( 1S) 0.70113 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00014 2.35313 24 H 3 py Ryd( 2p) 0.00017 2.37137 25 H 3 pz Ryd( 2p) 0.00017 2.37137 26 H 4 S Val( 1S) 0.70113 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00017 2.37137 29 H 4 py Ryd( 2p) 0.00014 2.35313 30 H 4 pz Ryd( 2p) 0.00017 2.37137 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10825 35 C 5 px Val( 2p) 1.28201 -0.31706 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28201 -0.31706 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28201 -0.31706 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23939 42 C 5 dxz Ryd( 3d) 0.00094 2.23939 43 C 5 dyz Ryd( 3d) 0.00094 2.23939 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75464 45 C 5 dz2 Ryd( 3d) 0.00010 1.75464 46 H 6 S Val( 1S) 0.70113 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00017 2.37137 49 H 6 py Ryd( 2p) 0.00014 2.35313 50 H 6 pz Ryd( 2p) 0.00017 2.37137 51 H 7 S Val( 1S) 0.70113 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37137 54 H 7 py Ryd( 2p) 0.00017 2.37137 55 H 7 pz Ryd( 2p) 0.00014 2.35313 56 H 8 S Val( 1S) 0.70113 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.35313 59 H 8 py Ryd( 2p) 0.00017 2.37137 60 H 8 pz Ryd( 2p) 0.00017 2.37137 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20598 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10825 65 C 9 px Val( 2p) 1.28201 -0.31706 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28201 -0.31706 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28201 -0.31706 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23939 72 C 9 dxz Ryd( 3d) 0.00094 2.23939 73 C 9 dyz Ryd( 3d) 0.00094 2.23939 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75464 75 C 9 dz2 Ryd( 3d) 0.00010 1.75464 76 H 10 S Val( 1S) 0.70113 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35313 79 H 10 py Ryd( 2p) 0.00017 2.37137 80 H 10 pz Ryd( 2p) 0.00017 2.37137 81 H 11 S Val( 1S) 0.70113 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37137 84 H 11 py Ryd( 2p) 0.00014 2.35313 85 H 11 pz Ryd( 2p) 0.00017 2.37137 86 H 12 S Val( 1S) 0.70113 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37137 89 H 12 py Ryd( 2p) 0.00017 2.37137 90 H 12 pz Ryd( 2p) 0.00014 2.35313 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10825 95 C 13 px Val( 2p) 1.28201 -0.31706 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28201 -0.31706 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28201 -0.31706 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23939 102 C 13 dxz Ryd( 3d) 0.00094 2.23939 103 C 13 dyz Ryd( 3d) 0.00094 2.23939 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75464 105 C 13 dz2 Ryd( 3d) 0.00010 1.75464 106 H 14 S Val( 1S) 0.70113 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00014 2.35313 109 H 14 py Ryd( 2p) 0.00017 2.37137 110 H 14 pz Ryd( 2p) 0.00017 2.37137 111 H 15 S Val( 1S) 0.70113 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00017 2.37137 114 H 15 py Ryd( 2p) 0.00014 2.35313 115 H 15 pz Ryd( 2p) 0.00017 2.37137 116 H 16 S Val( 1S) 0.70113 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00017 2.37137 119 H 16 py Ryd( 2p) 0.00017 2.37137 120 H 16 pz Ryd( 2p) 0.00014 2.35313 121 P 17 S Cor( 1S) 2.00000 -76.49161 122 P 17 S Cor( 2S) 1.99865 -7.46654 123 P 17 S Val( 3S) 1.03684 -0.56882 124 P 17 S Ryd( 4S) 0.00204 0.50110 125 P 17 S Ryd( 5S) 0.00000 3.25256 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75042 -0.24742 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75042 -0.24742 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75042 -0.24742 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.01133 0.87834 136 P 17 dxz Ryd( 3d) 0.01133 0.87834 137 P 17 dyz Ryd( 3d) 0.01133 0.87834 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65131 139 P 17 dz2 Ryd( 3d) 0.00448 0.65131 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 -1.06025 1.99942 5.05201 0.00883 7.06025 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06025 1.99942 5.05201 0.00883 7.06025 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 C 9 -1.06025 1.99942 5.05201 0.00883 7.06025 H 10 0.29783 0.00000 0.70113 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06025 1.99942 5.05201 0.00883 7.06025 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66710 9.99814 3.28809 0.04667 13.33290 ======================================================================= * 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 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -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 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -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 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)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. (1.98031) 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. (1.98031) 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 -0.4992 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 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 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 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -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 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 16. (1.98031) 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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 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 0.1782 -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( 56.62%)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( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 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 -0.1670 -0.0989 -0.0989 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 -0.0989 -0.1670 -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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -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 0.1782 -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( 56.62%)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( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.88( 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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 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 0.1782 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( 56.62%)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( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.88( 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( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -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 0.1782 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( 56.62%)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( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 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 0.1670 0.0989 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 -0.0989 0.0989 0.1670 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 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 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 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 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 0.4992 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -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 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 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 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 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 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 225.5 126.0 226.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 44.5 126.0 43.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 315.0 56.2 315.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - 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 /133. BD*( 1) C 9 - H 11 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 /139. BD*( 1) C 13 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /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 /130. BD*( 1) C 5 - H 8 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 /138. BD*( 1) C 13 - H 16 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 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 /128. BD*( 1) C 5 - H 6 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 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 135(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78614 131(g),135(g),139(g),129(v) 133(v),136(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69147 139(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78614 127(g),135(g),139(g),124(v) 132(v),137(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69147 131(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78614 127(g),131(g),139(g),126(v) 130(v),138(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 131(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 135(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78614 127(g),131(g),135(g),125(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46629 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 0.96566 27. RY*( 2) C 1 0.00094 0.65362 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83840 30. RY*( 5) C 1 0.00001 4.05533 31. RY*( 6) C 1 0.00001 2.03311 32. RY*( 7) C 1 0.00001 2.04858 33. RY*( 8) C 1 0.00001 2.05976 34. RY*( 9) C 1 0.00001 1.74783 35. RY*( 10) C 1 0.00001 1.74779 36. RY*( 1) H 2 0.00059 0.56856 37. RY*( 2) H 2 0.00007 2.06280 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81566 40. RY*( 1) H 3 0.00059 0.56856 41. RY*( 2) H 3 0.00007 2.06280 42. RY*( 3) H 3 0.00005 2.14040 43. RY*( 4) H 3 0.00000 2.81566 44. RY*( 1) H 4 0.00059 0.56856 45. RY*( 2) H 4 0.00007 2.06280 46. RY*( 3) H 4 0.00005 2.14040 47. RY*( 4) H 4 0.00000 2.81566 48. RY*( 1) C 5 0.00114 0.96566 49. RY*( 2) C 5 0.00094 0.65362 50. RY*( 3) C 5 0.00094 0.65362 51. RY*( 4) C 5 0.00016 0.83840 52. RY*( 5) C 5 0.00001 4.05533 53. RY*( 6) C 5 0.00001 2.03311 54. RY*( 7) C 5 0.00001 2.04858 55. RY*( 8) C 5 0.00001 2.05976 56. RY*( 9) C 5 0.00001 1.74783 57. RY*( 10) C 5 0.00001 1.74779 58. RY*( 1) H 6 0.00059 0.56856 59. RY*( 2) H 6 0.00007 2.06280 60. RY*( 3) H 6 0.00005 2.14040 61. RY*( 4) H 6 0.00000 2.81566 62. RY*( 1) H 7 0.00059 0.56856 63. RY*( 2) H 7 0.00007 2.06280 64. RY*( 3) H 7 0.00005 2.14040 65. RY*( 4) H 7 0.00000 2.81566 66. RY*( 1) H 8 0.00059 0.56856 67. RY*( 2) H 8 0.00007 2.06280 68. RY*( 3) H 8 0.00005 2.14040 69. RY*( 4) H 8 0.00000 2.81566 70. RY*( 1) C 9 0.00114 0.96566 71. RY*( 2) C 9 0.00094 0.65362 72. RY*( 3) C 9 0.00094 0.65362 73. RY*( 4) C 9 0.00016 0.83840 74. RY*( 5) C 9 0.00001 4.05533 75. RY*( 6) C 9 0.00001 2.03311 76. RY*( 7) C 9 0.00001 2.04858 77. RY*( 8) C 9 0.00001 2.05976 78. RY*( 9) C 9 0.00001 1.74783 79. RY*( 10) C 9 0.00001 1.74779 80. RY*( 1) H 10 0.00059 0.56856 81. RY*( 2) H 10 0.00007 2.06280 82. RY*( 3) H 10 0.00005 2.14040 83. RY*( 4) H 10 0.00000 2.81566 84. RY*( 1) H 11 0.00059 0.56856 85. RY*( 2) H 11 0.00007 2.06280 86. RY*( 3) H 11 0.00005 2.14040 87. RY*( 4) H 11 0.00000 2.81566 88. RY*( 1) H 12 0.00059 0.56856 89. RY*( 2) H 12 0.00007 2.06280 90. RY*( 3) H 12 0.00005 2.14040 91. RY*( 4) H 12 0.00000 2.81566 92. RY*( 1) C 13 0.00114 0.96566 93. RY*( 2) C 13 0.00094 0.65362 94. RY*( 3) C 13 0.00094 0.65362 95. RY*( 4) C 13 0.00016 0.83840 96. RY*( 5) C 13 0.00001 4.05533 97. RY*( 6) C 13 0.00001 2.03311 98. RY*( 7) C 13 0.00001 2.04858 99. RY*( 8) C 13 0.00001 2.05976 100. RY*( 9) C 13 0.00001 1.74783 101. RY*( 10) C 13 0.00001 1.74779 102. RY*( 1) H 14 0.00059 0.56856 103. RY*( 2) H 14 0.00007 2.06280 104. RY*( 3) H 14 0.00005 2.14040 105. RY*( 4) H 14 0.00000 2.81566 106. RY*( 1) H 15 0.00059 0.56856 107. RY*( 2) H 15 0.00007 2.06280 108. RY*( 3) H 15 0.00005 2.14040 109. RY*( 4) H 15 0.00000 2.81566 110. RY*( 1) H 16 0.00059 0.56856 111. RY*( 2) H 16 0.00007 2.06280 112. RY*( 3) H 16 0.00005 2.14040 113. RY*( 4) H 16 0.00000 2.81566 114. RY*( 1) P 17 0.00546 0.85502 115. RY*( 2) P 17 0.00546 0.85502 116. RY*( 3) P 17 0.00546 0.85502 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50083 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 3.25256 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27762 127. BD*( 1) C 1 - P 17 0.04345 0.03230 128. BD*( 1) C 5 - H 6 0.00439 0.27762 129. BD*( 1) C 5 - H 7 0.00439 0.27762 130. BD*( 1) C 5 - H 8 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03230 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27762 134. BD*( 1) C 9 - H 12 0.00439 0.27762 135. BD*( 1) C 9 - P 17 0.04345 0.03230 136. BD*( 1) C 13 - H 14 0.00439 0.27762 137. BD*( 1) C 13 - H 15 0.00439 0.27762 138. BD*( 1) C 13 - H 16 0.00439 0.27762 139. BD*( 1) C 13 - P 17 0.04345 0.03230 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22650 ( 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 --- -0.0022 -0.0012 0.0022 24.7170 24.7170 24.7170 Low frequencies --- 160.1015 194.8298 194.8298 Diagonal vibrational polarizability: 3.5299393 3.5299393 3.5299393 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 -- 160.1015 194.8298 194.8298 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 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 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 0.04 -0.04 0.04 -0.29 0.29 0.01 3 1 0.00 -0.20 0.20 -0.01 0.02 -0.02 -0.02 -0.27 0.28 4 1 0.20 0.00 -0.20 -0.05 -0.02 0.06 0.27 0.02 -0.27 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 -0.06 -0.02 -0.06 0.28 0.01 0.28 7 1 0.20 -0.20 0.00 0.04 -0.05 -0.04 -0.30 0.30 -0.01 8 1 0.00 0.20 0.20 -0.02 0.03 0.02 -0.02 -0.28 -0.29 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 0.02 -0.27 -0.27 0.02 -0.06 -0.07 11 1 -0.20 0.00 0.20 -0.27 0.02 0.28 -0.03 -0.02 0.03 12 1 0.20 0.20 0.00 0.29 0.29 0.01 0.05 0.05 -0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 14 1 0.00 0.20 -0.20 0.01 -0.28 0.28 0.02 -0.05 0.05 15 1 0.20 0.00 0.20 -0.28 0.02 -0.29 -0.02 -0.01 -0.01 16 1 -0.20 -0.20 0.00 0.30 0.30 -0.01 0.04 0.04 0.04 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 -- 194.8298 223.0195 223.0195 Red. masses -- 1.0255 2.3412 2.3412 Frc consts -- 0.0229 0.0686 0.0686 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 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.19 -0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.22 -0.22 -0.15 -0.15 0.15 -0.25 0.08 -0.09 4 1 -0.22 0.03 0.22 -0.15 -0.15 0.15 -0.08 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.21 -0.03 0.20 0.15 0.15 0.15 0.08 -0.25 0.09 7 1 -0.18 0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.21 -0.20 0.15 0.15 0.15 0.25 -0.08 -0.09 9 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 10 1 -0.03 -0.22 -0.22 0.15 -0.15 -0.15 0.25 0.08 0.09 11 1 -0.22 -0.03 0.22 0.15 -0.15 -0.15 0.08 0.25 -0.09 12 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 13 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 14 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.08 0.09 15 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.08 -0.25 -0.09 16 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 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 -- 270.9644 270.9644 270.9644 Red. masses -- 2.4770 2.4770 2.4770 Frc consts -- 0.1072 0.1072 0.1072 IR Inten -- 1.7701 1.7701 1.7701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 0.00 0.00 0.25 -0.10 -0.10 -0.28 -0.18 0.18 0.00 3 1 -0.19 -0.20 0.06 0.04 0.05 -0.14 -0.31 0.04 -0.14 4 1 -0.20 -0.19 0.06 0.04 0.05 -0.14 -0.04 0.31 0.14 5 6 0.10 0.10 0.05 -0.04 -0.03 0.14 -0.11 0.11 0.00 6 1 0.20 0.19 0.06 0.04 0.04 0.14 -0.04 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.10 0.27 -0.18 0.18 0.00 8 1 0.19 0.20 0.06 0.03 0.04 0.14 -0.31 0.04 0.14 9 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.03 0.14 10 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.04 0.04 0.14 11 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.04 0.14 12 1 0.00 0.01 0.25 0.18 0.18 0.00 0.10 -0.10 0.27 13 6 0.10 -0.10 0.05 0.10 0.11 0.00 0.03 -0.03 -0.14 14 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.04 0.04 -0.14 15 1 0.20 -0.19 0.06 0.04 0.32 0.14 -0.04 0.04 -0.14 16 1 0.01 0.00 0.25 0.18 0.18 -0.01 0.10 -0.10 -0.27 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.5365 756.3756 756.3756 Red. masses -- 3.9098 3.5879 3.5879 Frc consts -- 0.8700 1.2094 1.2094 IR Inten -- 0.0000 4.2651 4.2651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 -0.09 -0.03 0.17 0.17 0.19 2 1 -0.14 -0.14 -0.14 -0.20 -0.20 -0.26 0.13 0.13 0.10 3 1 -0.14 -0.14 -0.14 0.03 0.05 -0.05 0.21 0.22 0.18 4 1 -0.14 -0.14 -0.14 0.06 0.04 -0.05 0.23 0.22 0.19 5 6 0.15 0.15 -0.15 0.16 0.16 -0.12 0.10 0.10 -0.15 6 1 0.14 0.14 -0.14 0.07 0.08 -0.14 0.22 0.21 -0.14 7 1 0.14 0.14 -0.14 0.24 0.24 -0.28 0.01 0.01 0.04 8 1 0.14 0.14 -0.14 0.08 0.06 -0.13 0.20 0.22 -0.13 9 6 0.15 -0.15 0.15 -0.13 0.11 -0.07 0.00 -0.06 0.02 10 1 0.14 -0.14 0.14 0.02 -0.02 -0.06 0.18 -0.09 0.17 11 1 0.14 -0.14 0.14 -0.03 0.07 -0.14 -0.09 0.18 -0.13 12 1 0.14 -0.14 0.14 -0.21 0.24 -0.27 0.12 0.01 0.07 13 6 -0.15 0.15 0.15 0.11 -0.13 -0.07 -0.07 0.00 0.02 14 1 -0.14 0.14 0.14 0.07 -0.03 -0.13 0.17 -0.08 -0.12 15 1 -0.14 0.14 0.14 -0.02 0.03 -0.05 -0.10 0.19 0.18 16 1 -0.14 0.14 0.14 0.24 -0.20 -0.27 0.00 0.12 0.07 17 15 0.00 0.00 0.00 -0.03 -0.03 0.17 -0.12 -0.12 -0.05 13 14 15 T2 T1 T1 Frequencies -- 756.3756 823.6563 823.6563 Red. masses -- 3.5879 1.1711 1.1711 Frc consts -- 1.2094 0.4681 0.4681 IR Inten -- 4.2651 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.02 0.04 -0.06 -0.04 0.02 0.02 2 1 0.06 -0.07 0.00 0.23 0.19 0.33 0.01 -0.13 -0.09 3 1 0.19 0.10 0.16 -0.12 -0.19 0.04 0.21 0.13 0.15 4 1 -0.09 -0.18 -0.16 -0.23 -0.21 -0.04 -0.01 -0.12 -0.14 5 6 -0.03 0.04 0.00 0.02 0.04 0.06 -0.04 0.02 -0.02 6 1 -0.09 -0.18 0.15 -0.23 -0.21 0.04 -0.01 -0.12 0.15 7 1 0.07 -0.06 0.00 0.23 0.19 -0.33 0.01 -0.13 0.09 8 1 0.19 0.10 -0.16 -0.12 -0.19 -0.04 0.21 0.13 -0.15 9 6 0.14 -0.14 0.18 -0.02 -0.04 -0.02 0.04 -0.02 -0.06 10 1 0.22 -0.23 0.17 0.12 -0.01 0.14 -0.21 0.23 -0.04 11 1 0.23 -0.21 0.16 -0.13 0.21 -0.14 -0.19 0.12 0.04 12 1 0.07 -0.07 0.03 0.13 0.01 0.09 0.19 -0.23 0.33 13 6 0.14 -0.14 -0.18 -0.02 -0.04 0.02 0.04 -0.02 0.06 14 1 0.22 -0.23 -0.17 0.12 -0.01 -0.15 -0.21 0.23 0.04 15 1 0.23 -0.21 -0.16 -0.13 0.21 0.15 -0.19 0.12 -0.04 16 1 0.08 -0.07 -0.04 0.13 0.01 -0.09 0.19 -0.23 -0.33 17 15 -0.13 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6563 973.3263 973.3263 Red. masses -- 1.1711 1.2988 1.2988 Frc consts -- 0.4681 0.7250 0.7250 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 0.00 0.06 -0.06 0.00 0.03 0.03 -0.07 2 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 0.26 3 1 0.24 0.11 0.21 -0.23 -0.12 -0.22 -0.13 -0.18 -0.01 4 1 -0.11 -0.24 -0.21 0.12 0.23 0.22 -0.18 -0.13 -0.01 5 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 -0.07 6 1 0.11 0.24 -0.21 -0.12 -0.23 0.22 0.18 0.13 -0.01 7 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 0.26 8 1 -0.24 -0.11 0.21 0.23 0.12 -0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 0.07 10 1 0.24 -0.11 0.21 0.23 -0.12 0.22 0.13 -0.18 0.01 11 1 -0.11 0.24 -0.21 -0.12 0.23 -0.22 0.18 -0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 0.07 14 1 -0.24 0.11 0.21 -0.23 0.12 0.22 -0.13 0.18 0.01 15 1 0.11 -0.24 -0.21 0.12 -0.23 -0.22 -0.18 0.13 0.01 16 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 -0.26 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 -- 1013.2564 1013.2564 1013.2564 Red. masses -- 1.5934 1.5934 1.5934 Frc consts -- 0.9639 0.9639 0.9639 IR Inten -- 77.7550 77.7550 77.7550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.01 -0.02 -0.04 0.08 0.04 0.04 -0.02 2 1 0.12 -0.16 -0.03 -0.20 -0.16 -0.25 0.14 0.14 0.19 3 1 0.29 0.15 0.27 0.11 0.20 -0.03 -0.05 -0.09 0.03 4 1 -0.10 -0.24 -0.26 0.23 0.19 0.04 -0.09 -0.04 0.03 5 6 -0.07 0.07 0.01 0.03 0.01 0.07 0.04 0.04 0.04 6 1 -0.15 -0.28 0.27 -0.18 -0.10 -0.02 -0.13 -0.07 -0.03 7 1 0.16 -0.12 -0.03 0.13 0.17 -0.21 0.17 0.17 -0.23 8 1 0.24 0.10 -0.26 -0.18 -0.21 0.05 -0.07 -0.13 -0.02 9 6 -0.04 0.04 0.04 -0.02 0.01 0.07 0.07 0.07 0.01 10 1 0.08 -0.14 -0.03 0.16 -0.20 0.04 -0.25 0.11 -0.26 11 1 0.14 -0.08 -0.03 0.18 -0.11 -0.01 0.14 -0.28 0.27 12 1 -0.18 0.18 -0.24 -0.13 0.16 -0.20 -0.15 -0.13 -0.02 13 6 -0.04 0.04 -0.02 0.02 -0.03 0.08 0.07 0.07 0.01 14 1 0.04 -0.08 0.03 -0.13 0.21 -0.02 -0.28 0.15 0.27 15 1 0.08 -0.04 0.03 -0.23 0.18 0.03 0.10 -0.25 -0.26 16 1 -0.13 0.13 0.17 0.20 -0.17 -0.26 -0.12 -0.16 -0.02 17 15 0.07 -0.07 -0.01 0.00 0.02 -0.09 -0.07 -0.07 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1361.8729 1361.8729 1361.8729 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3173 1.3173 1.3173 IR Inten -- 21.0427 21.0427 21.0427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 -0.06 -0.05 0.03 0.03 0.04 2 1 0.03 0.00 0.03 0.15 0.15 0.36 -0.10 -0.10 -0.22 3 1 0.03 0.01 0.03 0.35 0.16 0.15 -0.23 -0.09 -0.11 4 1 0.02 0.04 0.00 0.16 0.35 0.15 -0.08 -0.23 -0.11 5 6 0.00 0.01 0.00 -0.05 -0.05 0.05 -0.04 -0.04 0.04 6 1 0.00 -0.02 0.02 0.15 0.33 -0.14 0.10 0.26 -0.12 7 1 0.01 -0.03 0.03 0.14 0.14 -0.34 0.11 0.11 -0.25 8 1 -0.03 -0.02 0.00 0.33 0.15 -0.14 0.26 0.10 -0.12 9 6 -0.06 0.06 -0.06 0.00 0.00 0.00 0.03 -0.03 0.04 10 1 0.37 -0.17 0.15 0.00 0.01 0.01 -0.20 0.07 -0.10 11 1 0.17 -0.37 0.15 0.01 -0.01 -0.01 -0.07 0.20 -0.10 12 1 0.16 -0.16 0.37 0.02 0.01 0.01 -0.09 0.09 -0.20 13 6 -0.05 0.05 0.05 0.00 -0.01 0.00 -0.04 0.04 0.05 14 1 0.31 -0.15 -0.13 -0.02 0.01 0.00 0.29 -0.11 -0.13 15 1 0.15 -0.31 -0.13 0.00 0.01 0.02 0.11 -0.29 -0.13 16 1 0.13 -0.13 -0.32 0.01 0.02 0.01 0.12 -0.12 -0.28 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 -- 1389.0347 1454.2251 1454.2251 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3465 1.3070 1.3070 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 -0.03 0.01 -0.02 0.01 2 1 0.11 0.11 0.24 -0.15 0.01 -0.18 -0.13 0.19 0.09 3 1 0.24 0.11 0.11 0.13 -0.15 0.26 0.04 0.22 -0.18 4 1 0.11 0.24 0.11 -0.27 0.05 0.30 -0.01 -0.13 -0.09 5 6 0.04 0.04 -0.04 0.02 0.01 0.03 0.01 -0.02 -0.01 6 1 -0.11 -0.24 0.11 -0.27 0.05 -0.30 -0.01 -0.14 0.09 7 1 -0.11 -0.11 0.24 -0.15 0.01 0.18 -0.13 0.20 -0.09 8 1 -0.24 -0.11 0.11 0.13 -0.15 -0.26 0.05 0.22 0.18 9 6 0.04 -0.04 0.04 -0.02 -0.01 0.01 -0.01 0.02 0.03 10 1 -0.24 0.11 -0.11 -0.13 0.01 -0.09 -0.05 -0.26 -0.30 11 1 -0.11 0.24 -0.11 0.22 -0.05 -0.18 0.16 0.13 -0.26 12 1 -0.11 0.11 -0.24 0.20 0.13 0.09 -0.01 -0.15 0.18 13 6 -0.04 0.04 0.04 -0.02 -0.01 -0.01 -0.01 0.02 -0.03 14 1 0.24 -0.11 -0.11 -0.13 0.01 0.09 -0.04 -0.27 0.30 15 1 0.11 -0.24 -0.11 0.22 -0.05 0.18 0.15 0.14 0.25 16 1 0.11 -0.11 -0.24 0.20 0.13 -0.09 -0.01 -0.15 -0.18 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 -- 1454.2251 1461.6930 1461.6930 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3070 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.02 2 1 0.26 -0.26 0.00 -0.26 0.25 0.00 0.07 0.07 0.17 3 1 -0.14 -0.18 0.08 0.14 0.18 -0.07 -0.08 0.19 -0.25 4 1 0.18 0.14 -0.07 -0.18 -0.14 0.07 0.19 -0.08 -0.25 5 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 0.02 6 1 -0.18 -0.14 -0.08 0.18 0.14 0.07 -0.19 0.08 -0.25 7 1 -0.25 0.25 0.00 0.26 -0.25 0.00 -0.07 -0.07 0.17 8 1 0.14 0.18 0.07 -0.14 -0.18 -0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 10 1 -0.14 0.18 0.08 -0.14 0.18 0.07 0.08 0.19 0.25 11 1 0.18 -0.14 -0.07 0.18 -0.14 -0.07 -0.19 -0.08 0.25 12 1 0.26 0.26 0.00 0.26 0.25 0.00 -0.07 0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 -0.02 14 1 0.14 -0.18 0.07 0.14 -0.18 0.07 -0.08 -0.19 0.25 15 1 -0.18 0.14 -0.08 -0.18 0.14 -0.07 0.19 0.08 0.25 16 1 -0.26 -0.25 0.00 -0.26 -0.25 0.00 0.07 -0.07 -0.17 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 -- 1481.1721 1481.1721 1481.1721 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5231 25.5231 25.5231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 2 1 0.31 -0.31 0.00 -0.04 -0.06 -0.12 -0.07 -0.07 -0.18 3 1 -0.19 -0.22 0.07 0.07 -0.14 0.20 0.07 -0.18 0.24 4 1 0.23 0.18 -0.08 -0.13 0.08 0.20 -0.18 0.07 0.24 5 6 -0.02 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 6 1 0.23 0.18 0.08 -0.11 0.08 -0.17 0.19 -0.08 0.26 7 1 0.31 -0.31 0.00 -0.03 -0.05 0.10 0.08 0.08 -0.19 8 1 -0.18 -0.23 -0.08 0.07 -0.12 -0.17 -0.08 0.19 0.26 9 6 -0.01 0.00 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 10 1 -0.08 -0.12 -0.18 0.19 -0.22 -0.07 0.07 0.20 0.25 11 1 0.13 0.07 -0.19 -0.23 0.18 0.09 -0.17 -0.09 0.24 12 1 0.05 -0.04 0.11 -0.31 -0.30 -0.01 -0.06 0.09 -0.18 13 6 -0.01 0.00 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 14 1 -0.08 -0.12 0.18 0.18 -0.24 0.10 -0.09 -0.17 0.24 15 1 0.13 0.07 0.19 -0.21 0.19 -0.06 0.20 0.07 0.25 16 1 0.05 -0.04 -0.11 -0.30 -0.31 -0.01 0.09 -0.06 -0.18 17 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3063.6773 3063.6773 3063.6773 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7131 5.7131 5.7131 IR Inten -- 4.8845 4.8845 4.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.02 2 1 -0.18 -0.18 0.18 0.00 0.00 0.00 -0.22 -0.22 0.23 3 1 0.18 -0.17 -0.17 0.00 0.00 0.00 0.23 -0.23 -0.23 4 1 -0.17 0.18 -0.17 -0.01 0.01 -0.01 -0.23 0.23 -0.23 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.15 -0.16 -0.15 0.00 0.00 0.00 -0.24 0.25 0.24 7 1 0.16 0.16 0.16 0.00 0.00 0.00 -0.24 -0.24 -0.24 8 1 -0.16 0.15 -0.15 0.00 0.00 0.00 0.25 -0.24 0.24 9 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 10 1 0.17 0.16 -0.16 -0.24 -0.23 0.23 0.00 0.00 0.00 11 1 -0.16 -0.17 -0.16 0.23 0.24 0.23 0.01 0.01 0.01 12 1 -0.17 0.17 0.17 0.23 -0.23 -0.24 0.00 0.00 0.00 13 6 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 14 1 -0.17 -0.16 -0.16 -0.24 -0.24 -0.24 0.01 0.01 0.01 15 1 0.16 0.17 -0.16 0.24 0.24 -0.24 -0.01 -0.01 0.01 16 1 0.17 -0.17 0.17 0.23 -0.23 0.24 -0.01 0.01 -0.01 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 -- 3065.7964 3157.0151 3157.0151 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7222 6.4935 6.4935 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 0.03 0.00 -0.02 -0.02 0.04 2 1 0.17 0.17 -0.17 -0.01 0.01 0.00 0.24 0.24 -0.23 3 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 0.12 -0.12 -0.11 4 1 0.17 -0.17 0.17 0.20 -0.20 0.21 -0.12 0.12 -0.11 5 6 0.01 0.01 -0.01 0.03 -0.03 0.00 0.02 0.02 0.04 6 1 -0.17 0.17 0.17 -0.20 0.20 0.21 0.12 -0.12 -0.11 7 1 -0.17 -0.17 -0.17 0.01 -0.01 0.00 -0.24 -0.24 -0.23 8 1 0.17 -0.17 0.17 -0.20 0.20 -0.21 -0.12 0.12 -0.11 9 6 0.01 -0.01 0.01 0.03 0.03 0.00 0.02 -0.02 -0.04 10 1 0.17 0.17 -0.17 -0.20 -0.20 0.21 -0.12 -0.12 0.11 11 1 -0.17 -0.17 -0.17 -0.20 -0.20 -0.21 0.12 0.12 0.11 12 1 -0.17 0.17 0.17 0.01 0.01 0.00 -0.24 0.24 0.23 13 6 -0.01 0.01 0.01 -0.03 -0.03 0.00 -0.02 0.02 -0.04 14 1 -0.17 -0.17 -0.17 0.20 0.20 0.21 0.12 0.12 0.11 15 1 0.17 0.17 -0.17 0.20 0.20 -0.21 -0.12 -0.12 0.11 16 1 0.17 -0.17 0.17 -0.01 -0.01 0.00 0.24 -0.24 0.23 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 -- 3157.5111 3157.5111 3157.5111 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4836 6.4836 6.4836 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 0.03 -0.02 -0.01 0.03 -0.03 0.00 2 1 0.29 0.29 -0.28 -0.03 -0.04 0.03 0.01 -0.01 0.00 3 1 0.12 -0.13 -0.12 -0.16 0.16 0.16 -0.20 0.20 0.21 4 1 -0.17 0.16 -0.15 -0.13 0.12 -0.13 -0.20 0.20 -0.21 5 6 -0.02 -0.03 -0.05 0.03 -0.02 0.01 -0.03 0.03 0.00 6 1 -0.17 0.16 0.15 -0.12 0.12 0.13 0.20 -0.20 -0.21 7 1 0.29 0.29 0.28 -0.03 -0.04 -0.03 -0.01 0.01 0.00 8 1 0.12 -0.13 0.12 -0.16 0.16 -0.16 0.20 -0.20 0.21 9 6 0.02 0.03 0.01 -0.03 0.02 0.05 0.03 0.03 0.00 10 1 -0.12 -0.12 0.13 0.16 0.17 -0.15 -0.20 -0.20 0.21 11 1 -0.16 -0.16 -0.16 -0.13 -0.12 -0.12 -0.20 -0.20 -0.21 12 1 0.04 -0.03 -0.03 0.29 -0.29 -0.28 0.01 0.01 0.00 13 6 0.02 0.03 -0.01 -0.03 0.02 -0.05 -0.03 -0.03 0.00 14 1 -0.12 -0.13 -0.13 0.16 0.17 0.15 0.20 0.20 0.21 15 1 -0.16 -0.16 0.16 -0.13 -0.12 0.12 0.20 0.20 -0.21 16 1 0.04 -0.03 0.03 0.29 -0.29 0.28 -0.01 -0.01 0.00 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 -- 3159.4826 3159.4826 3159.4826 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4965 6.4965 6.4965 IR Inten -- 3.7205 3.7205 3.7205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.04 -0.04 0.00 0.02 0.02 -0.04 2 1 0.17 0.17 -0.17 0.00 -0.01 0.01 -0.23 -0.23 0.23 3 1 0.08 -0.08 -0.07 -0.25 0.25 0.26 -0.11 0.12 0.11 4 1 -0.09 0.08 -0.08 -0.24 0.24 -0.25 0.13 -0.12 0.12 5 6 -0.01 -0.01 -0.03 0.04 -0.04 0.00 -0.02 -0.02 -0.04 6 1 -0.09 0.08 0.08 -0.25 0.24 0.25 -0.12 0.12 0.11 7 1 0.17 0.17 0.16 0.01 -0.01 0.00 0.24 0.24 0.23 8 1 0.07 -0.08 0.07 -0.25 0.25 -0.25 0.12 -0.13 0.12 9 6 -0.04 -0.04 0.00 0.01 -0.01 -0.03 0.02 -0.02 -0.04 10 1 0.24 0.25 -0.25 -0.08 -0.09 0.08 -0.11 -0.12 0.11 11 1 0.25 0.24 0.25 0.08 0.08 0.07 0.13 0.12 0.12 12 1 -0.01 -0.01 0.00 -0.17 0.17 0.17 -0.23 0.23 0.23 13 6 -0.04 -0.04 0.00 0.01 -0.01 0.03 -0.02 0.02 -0.04 14 1 0.24 0.24 0.25 -0.08 -0.09 -0.08 0.12 0.13 0.12 15 1 0.25 0.25 -0.26 0.08 0.07 -0.07 -0.12 -0.12 0.11 16 1 -0.01 0.00 -0.01 -0.17 0.17 -0.16 0.24 -0.24 0.23 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 -- 545.39725 545.39725 545.39725 X 0.93947 0.02972 -0.34134 Y 0.33687 0.10186 0.93603 Z -0.06259 0.99435 -0.08568 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30904 3.30904 3.30904 Zero-point vibrational energy 401171.6 (Joules/Mol) 95.88230 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.35 280.32 280.32 280.32 320.87 (Kelvin) 320.87 389.86 389.86 389.86 884.18 1088.25 1088.25 1088.25 1185.06 1185.06 1185.06 1400.40 1400.40 1457.85 1457.85 1457.85 1959.43 1959.43 1959.43 1998.51 2092.30 2092.30 2092.30 2103.05 2103.05 2131.07 2131.07 2131.07 4407.94 4407.94 4407.94 4410.99 4542.23 4542.23 4542.95 4542.95 4542.95 4545.79 4545.79 4545.79 Zero-point correction= 0.152798 (Hartree/Particle) Thermal correction to Energy= 0.161297 Thermal correction to Enthalpy= 0.162241 Thermal correction to Gibbs Free Energy= 0.123654 Sum of electronic and zero-point Energies= -500.674232 Sum of electronic and thermal Energies= -500.665733 Sum of electronic and thermal Enthalpies= -500.664789 Sum of electronic and thermal Free Energies= -500.703377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.215 30.252 81.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.438 24.290 20.127 Vibration 1 0.622 1.891 2.549 Vibration 2 0.635 1.847 2.181 Vibration 3 0.635 1.847 2.181 Vibration 4 0.635 1.847 2.181 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.132866D-56 -56.876588 -130.963183 Total V=0 0.254417D+14 13.405546 30.867409 Vib (Bot) 0.323725D-68 -68.489824 -157.703647 Vib (Bot) 1 0.126269D+01 0.101298 0.233248 Vib (Bot) 2 0.102543D+01 0.010907 0.025115 Vib (Bot) 3 0.102543D+01 0.010907 0.025115 Vib (Bot) 4 0.102543D+01 0.010907 0.025115 Vib (Bot) 5 0.885806D+00 -0.052661 -0.121257 Vib (Bot) 6 0.885806D+00 -0.052661 -0.121257 Vib (Bot) 7 0.712885D+00 -0.146981 -0.338436 Vib (Bot) 8 0.712885D+00 -0.146981 -0.338436 Vib (Bot) 9 0.712885D+00 -0.146981 -0.338436 Vib (Bot) 10 0.239340D+00 -0.620985 -1.429870 Vib (V=0) 0.619883D+02 1.792310 4.126945 Vib (V=0) 1 0.185809D+01 0.269066 0.619547 Vib (V=0) 2 0.164084D+01 0.215066 0.495207 Vib (V=0) 3 0.164084D+01 0.215066 0.495207 Vib (V=0) 4 0.164084D+01 0.215066 0.495207 Vib (V=0) 5 0.151718D+01 0.181037 0.416852 Vib (V=0) 6 0.151718D+01 0.181037 0.416852 Vib (V=0) 7 0.137075D+01 0.136958 0.315358 Vib (V=0) 8 0.137075D+01 0.136958 0.315358 Vib (V=0) 9 0.137075D+01 0.136958 0.315358 Vib (V=0) 10 0.105433D+01 0.022977 0.052907 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120153D+05 4.079735 9.393936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000005543 2 1 0.000000000 -0.000001353 0.000001938 3 1 0.000001171 0.000000676 0.000001938 4 1 -0.000001171 0.000000676 0.000001938 5 6 0.000000000 0.000005226 0.000001848 6 1 0.000001171 -0.000001602 -0.000001284 7 1 0.000000000 -0.000002278 0.000000629 8 1 -0.000001171 -0.000001602 -0.000001284 9 6 0.000004526 -0.000002613 0.000001848 10 1 -0.000001973 -0.000000214 -0.000001284 11 1 -0.000001973 0.000001139 0.000000629 12 1 -0.000000801 0.000001815 -0.000001284 13 6 -0.000004526 -0.000002613 0.000001848 14 1 0.000001973 0.000001139 0.000000629 15 1 0.000001973 -0.000000214 -0.000001284 16 1 0.000000801 0.000001815 -0.000001284 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005543 RMS 0.000001930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002358 RMS 0.000001288 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 0.11512 0.11512 0.11512 Eigenvalues --- 0.11736 0.11736 0.11736 0.11755 0.14120 Eigenvalues --- 0.14120 0.14120 0.15787 0.15787 0.22434 Eigenvalues --- 0.22434 0.22434 0.23078 0.34503 0.34503 Eigenvalues --- 0.34510 0.34510 0.34510 0.34589 0.34589 Eigenvalues --- 0.34589 0.34972 0.34972 0.34972 0.35002 Angle between quadratic step and forces= 14.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43245 0.00000 0.00000 -0.00001 -0.00001 3.43244 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43245 0.00000 0.00000 -0.00001 -0.00001 3.43244 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43245 0.00000 0.00000 -0.00001 -0.00001 3.43244 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43245 0.00000 0.00000 -0.00001 -0.00001 3.43244 A1 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A2 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A3 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A4 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A5 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A6 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A7 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A8 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A9 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A10 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A11 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A12 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A13 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A14 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A15 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A16 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A17 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A18 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A19 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A20 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A21 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A22 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90256 A23 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A24 1.91862 0.00000 0.00000 0.00002 0.00002 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000031 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-5.101642D-10 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) 109.0098 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0098 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9288 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0098 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9288 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0098 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0098 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9288 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0098 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9288 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9288 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0098 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0098 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9288 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0098 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9288 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9288 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0098 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0098 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9288 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0098 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9288 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9288 -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) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -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) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -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) 180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|YZ13 712|09-Feb-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3 LYP/6-31G(d,p) Freq||Title Card Required||1,1|C,0.0000000001,-0.000000 0008,1.8163736415|H,0.0000000001,1.0278173875,2.1890235018|H,-0.890115 9687,-0.5139086951,2.1890235013|H,0.8901159689,-0.513908695,2.18902350 12|C,0.0000000001,-1.7124934921,-0.605457881|H,-0.8901159687,-2.235134 0476,-0.2451567377|H,0.,-1.7212253529,-1.6987100279|H,0.8901159689,-2. 2351340475,-0.2451567378|C,-1.4830628681,0.856246746,-0.6054578802|H,- 1.4906248817,1.8884300648,-0.2451567364|H,-1.4906248817,0.8606126769,- 1.698710027|H,-2.3807408504,0.3467039822,-0.2451567368|C,1.4830628679, 0.8562467461,-0.6054578803|H,1.4906248814,0.860612677,-1.6987100272|H, 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WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 09 14:59:17 2015.