Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 244. 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. 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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 21-May-2019 ****************************************** %chk=H:\Year 2\Inorganic Computational Lab\3rdyearlab\Project Ionic liquids\P(CH 3)4+.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; -------- P(CH3)4+ -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.54 H 0.87365 -0.5044 1.89667 H 0. 1.00881 1.89667 H -0.87365 -0.5044 1.89667 C 0. -1.45193 -0.51333 H -0.87365 -1.95633 -0.15667 H 0. -1.45193 -1.58333 H 0.87365 -1.95633 -0.15667 C -1.2574 0.72596 -0.51333 H -1.2574 1.73477 -0.15667 H -1.2574 0.72596 -1.58333 H -2.13106 0.22156 -0.15667 C 1.2574 0.72596 -0.51333 H 2.13106 0.22156 -0.15667 H 1.2574 0.72596 -1.58333 H 1.2574 1.73477 -0.15667 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 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) 60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 180.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 180.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 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) 180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.540000 2 1 0 0.873651 -0.504403 1.896666 3 1 0 0.000000 1.008806 1.896666 4 1 0 -0.873651 -0.504403 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 -0.873651 -1.956329 -0.156667 7 1 0 0.000000 -1.451926 -1.583333 8 1 0 0.873651 -1.956329 -0.156667 9 6 0 -1.257405 0.725963 -0.513333 10 1 0 -1.257405 1.734769 -0.156667 11 1 0 -1.257405 0.725963 -1.583333 12 1 0 -2.131056 0.221560 -0.156667 13 6 0 1.257405 0.725963 -0.513333 14 1 0 2.131056 0.221560 -0.156667 15 1 0 1.257405 0.725963 -1.583333 16 1 0 1.257405 1.734769 -0.156667 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732977 3.444314 2.732977 0.000000 6 H 2.732977 3.062243 3.710992 2.514809 1.070000 7 H 3.444314 3.710992 4.262112 3.710992 1.070000 8 H 2.732977 2.514809 3.710992 3.062243 1.070000 9 C 2.514810 3.444314 2.732977 2.732977 2.514810 10 H 2.732977 3.710992 2.514809 3.062243 3.444314 11 H 3.444314 4.262112 3.710992 3.710992 2.732977 12 H 2.732977 3.710992 3.062243 2.514809 2.732977 13 C 2.514810 2.732977 2.732977 3.444314 2.514810 14 H 2.732977 2.514809 3.062243 3.710992 2.732977 15 H 3.444314 3.710992 3.710992 4.262112 2.732977 16 H 2.732977 3.062243 2.514809 3.710992 3.444314 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732977 2.732977 3.444314 0.000000 10 H 3.710992 3.710992 4.262112 1.070000 0.000000 11 H 3.062243 2.514809 3.710992 1.070000 1.747303 12 H 2.514809 3.062243 3.710992 1.070000 1.747303 13 C 3.444314 2.732977 2.732977 2.514810 2.732977 14 H 3.710992 3.062243 2.514809 3.444314 3.710992 15 H 3.710992 2.514809 3.062243 2.732977 3.062243 16 H 4.262112 3.710992 3.710992 2.732977 2.514809 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732977 3.444314 0.000000 14 H 3.710992 4.262112 1.070000 0.000000 15 H 2.514809 3.710992 1.070000 1.747303 0.000000 16 H 3.062243 3.710992 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 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 0.889119 0.889119 0.889119 2 1 0 1.506884 0.271354 1.506884 3 1 0 1.506884 1.506884 0.271354 4 1 0 0.271354 1.506884 1.506884 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506884 -0.271354 1.506884 7 1 0 -1.506884 -1.506884 0.271354 8 1 0 -0.271354 -1.506884 1.506884 9 6 0 -0.889119 0.889119 -0.889119 10 1 0 -0.271354 1.506884 -1.506884 11 1 0 -1.506884 0.271354 -1.506884 12 1 0 -1.506884 1.506884 -0.271354 13 6 0 0.889119 -0.889119 -0.889119 14 1 0 1.506884 -1.506884 -0.271354 15 1 0 0.271354 -1.506884 -1.506884 16 1 0 1.506884 -0.271354 -1.506884 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684117 4.4684117 4.4684117 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 300.4471166258 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= 1.07D-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) (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) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.625358920 A.U. after 11 cycles NFock= 11 Conv=0.91D-09 -V/T= 1.9996 ********************************************************************** 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 (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.26878 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92660 -4.92660 -4.92660 -1.09643 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68490 Alpha occ. eigenvalues -- -0.68490 -0.68490 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04975 Alpha virt. eigenvalues -- -0.04975 -0.03226 -0.03226 -0.03226 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04889 0.04889 0.04889 Alpha virt. eigenvalues -- 0.14087 0.21231 0.21231 0.21231 0.27822 Alpha virt. eigenvalues -- 0.27822 0.34494 0.42845 0.42845 0.42845 Alpha virt. eigenvalues -- 0.49731 0.49731 0.49731 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79611 Alpha virt. eigenvalues -- 0.79611 1.08408 1.08408 1.08408 1.15484 Alpha virt. eigenvalues -- 1.23952 1.23952 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19406 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35814 2.35814 Alpha virt. eigenvalues -- 2.50145 2.50145 2.50145 2.52014 2.68216 Alpha virt. eigenvalues -- 2.68216 2.69662 2.69662 2.69662 2.77096 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00675 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36260 3.36260 3.45621 Alpha virt. eigenvalues -- 4.37820 4.37820 4.37820 4.39351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121746 0.380900 0.380900 0.380900 -0.075333 -0.007336 2 H 0.380900 0.474708 -0.010419 -0.010419 -0.007336 -0.000401 3 H 0.380900 -0.010419 0.474708 -0.010419 0.005104 0.000108 4 H 0.380900 -0.010419 -0.010419 0.474708 -0.007336 0.000901 5 C -0.075333 -0.007336 0.005104 -0.007336 5.121746 0.380900 6 H -0.007336 -0.000401 0.000108 0.000901 0.380900 0.474708 7 H 0.005104 0.000108 -0.000137 0.000108 0.380900 -0.010419 8 H -0.007336 0.000901 0.000108 -0.000401 0.380900 -0.010419 9 C -0.075333 0.005104 -0.007336 -0.007336 -0.075333 -0.007336 10 H -0.007336 0.000108 0.000901 -0.000401 0.005104 0.000108 11 H 0.005104 -0.000137 0.000108 0.000108 -0.007336 -0.000401 12 H -0.007336 0.000108 -0.000401 0.000901 -0.007336 0.000901 13 C -0.075333 -0.007336 -0.007336 0.005104 -0.075333 0.005104 14 H -0.007336 0.000901 -0.000401 0.000108 -0.007336 0.000108 15 H 0.005104 0.000108 0.000108 -0.000137 -0.007336 0.000108 16 H -0.007336 -0.000401 0.000901 0.000108 0.005104 -0.000137 17 P 0.422692 -0.024389 -0.024389 -0.024389 0.422692 -0.024389 7 8 9 10 11 12 1 C 0.005104 -0.007336 -0.075333 -0.007336 0.005104 -0.007336 2 H 0.000108 0.000901 0.005104 0.000108 -0.000137 0.000108 3 H -0.000137 0.000108 -0.007336 0.000901 0.000108 -0.000401 4 H 0.000108 -0.000401 -0.007336 -0.000401 0.000108 0.000901 5 C 0.380900 0.380900 -0.075333 0.005104 -0.007336 -0.007336 6 H -0.010419 -0.010419 -0.007336 0.000108 -0.000401 0.000901 7 H 0.474708 -0.010419 -0.007336 0.000108 0.000901 -0.000401 8 H -0.010419 0.474708 0.005104 -0.000137 0.000108 0.000108 9 C -0.007336 0.005104 5.121746 0.380900 0.380900 0.380900 10 H 0.000108 -0.000137 0.380900 0.474708 -0.010419 -0.010419 11 H 0.000901 0.000108 0.380900 -0.010419 0.474708 -0.010419 12 H -0.000401 0.000108 0.380900 -0.010419 -0.010419 0.474708 13 C -0.007336 -0.007336 -0.075333 -0.007336 -0.007336 0.005104 14 H -0.000401 0.000901 0.005104 0.000108 0.000108 -0.000137 15 H 0.000901 -0.000401 -0.007336 -0.000401 0.000901 0.000108 16 H 0.000108 0.000108 -0.007336 0.000901 -0.000401 0.000108 17 P -0.024389 -0.024389 0.422692 -0.024389 -0.024389 -0.024389 13 14 15 16 17 1 C -0.075333 -0.007336 0.005104 -0.007336 0.422692 2 H -0.007336 0.000901 0.000108 -0.000401 -0.024389 3 H -0.007336 -0.000401 0.000108 0.000901 -0.024389 4 H 0.005104 0.000108 -0.000137 0.000108 -0.024389 5 C -0.075333 -0.007336 -0.007336 0.005104 0.422692 6 H 0.005104 0.000108 0.000108 -0.000137 -0.024389 7 H -0.007336 -0.000401 0.000901 0.000108 -0.024389 8 H -0.007336 0.000901 -0.000401 0.000108 -0.024389 9 C -0.075333 0.005104 -0.007336 -0.007336 0.422692 10 H -0.007336 0.000108 -0.000401 0.000901 -0.024389 11 H -0.007336 0.000108 0.000901 -0.000401 -0.024389 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024389 13 C 5.121746 0.380900 0.380900 0.380900 0.422692 14 H 0.380900 0.474708 -0.010419 -0.010419 -0.024389 15 H 0.380900 -0.010419 0.474708 -0.010419 -0.024389 16 H 0.380900 -0.010419 -0.010419 0.474708 -0.024389 17 P 0.422692 -0.024389 -0.024389 -0.024389 13.246821 Mulliken charges: 1 1 C -0.432440 2 H 0.197890 3 H 0.197890 4 H 0.197890 5 C -0.432440 6 H 0.197890 7 H 0.197890 8 H 0.197890 9 C -0.432440 10 H 0.197890 11 H 0.197890 12 H 0.197890 13 C -0.432440 14 H 0.197890 15 H 0.197890 16 H 0.197890 17 P 0.355075 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161231 5 C 0.161231 9 C 0.161231 13 C 0.161231 17 P 0.355075 Electronic spatial extent (au): = 472.0871 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= -31.8598 YY= -31.8598 ZZ= -31.8598 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= -1.1749 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.2241 YYYY= -193.2241 ZZZZ= -193.2241 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.0298 XXZZ= -60.0298 YYZZ= -60.0298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.004471166258D+02 E-N=-1.770961510581D+03 KE= 5.008177837058D+02 Symmetry A KE= 2.856965914464D+02 Symmetry B1 KE= 7.170706408648D+01 Symmetry B2 KE= 7.170706408648D+01 Symmetry B3 KE= 7.170706408648D+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: P(CH3)4+ Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.19902 2 C 1 S Val( 2S) 1.16552 -0.52279 3 C 1 S Ryd( 3S) 0.00083 1.34366 4 C 1 S Ryd( 4S) 0.00002 3.98480 5 C 1 px Val( 2p) 1.33015 -0.33701 6 C 1 px Ryd( 3p) 0.00240 0.51689 7 C 1 py Val( 2p) 1.33015 -0.33701 8 C 1 py Ryd( 3p) 0.00240 0.51689 9 C 1 pz Val( 2p) 1.33015 -0.33701 10 C 1 pz Ryd( 3p) 0.00240 0.51689 11 C 1 dxy Ryd( 3d) 0.00063 2.36050 12 C 1 dxz Ryd( 3d) 0.00063 2.36050 13 C 1 dyz Ryd( 3d) 0.00063 2.36050 14 C 1 dx2y2 Ryd( 3d) 0.00024 1.87325 15 C 1 dz2 Ryd( 3d) 0.00024 1.87325 16 H 2 S Val( 1S) 0.69084 -0.07799 17 H 2 S Ryd( 2S) 0.00091 0.52089 18 H 2 px Ryd( 2p) 0.00021 2.42638 19 H 2 py Ryd( 2p) 0.00015 2.40929 20 H 2 pz Ryd( 2p) 0.00021 2.42638 21 H 3 S Val( 1S) 0.69084 -0.07799 22 H 3 S Ryd( 2S) 0.00091 0.52089 23 H 3 px Ryd( 2p) 0.00021 2.42638 24 H 3 py Ryd( 2p) 0.00021 2.42638 25 H 3 pz Ryd( 2p) 0.00015 2.40929 26 H 4 S Val( 1S) 0.69084 -0.07799 27 H 4 S Ryd( 2S) 0.00091 0.52089 28 H 4 px Ryd( 2p) 0.00015 2.40929 29 H 4 py Ryd( 2p) 0.00021 2.42638 30 H 4 pz Ryd( 2p) 0.00021 2.42638 31 C 5 S Cor( 1S) 1.99925 -10.19902 32 C 5 S Val( 2S) 1.16552 -0.52279 33 C 5 S Ryd( 3S) 0.00083 1.34366 34 C 5 S Ryd( 4S) 0.00002 3.98480 35 C 5 px Val( 2p) 1.33015 -0.33701 36 C 5 px Ryd( 3p) 0.00240 0.51689 37 C 5 py Val( 2p) 1.33015 -0.33701 38 C 5 py Ryd( 3p) 0.00240 0.51689 39 C 5 pz Val( 2p) 1.33015 -0.33701 40 C 5 pz Ryd( 3p) 0.00240 0.51689 41 C 5 dxy Ryd( 3d) 0.00063 2.36050 42 C 5 dxz Ryd( 3d) 0.00063 2.36050 43 C 5 dyz Ryd( 3d) 0.00063 2.36050 44 C 5 dx2y2 Ryd( 3d) 0.00024 1.87325 45 C 5 dz2 Ryd( 3d) 0.00024 1.87325 46 H 6 S Val( 1S) 0.69084 -0.07799 47 H 6 S Ryd( 2S) 0.00091 0.52089 48 H 6 px Ryd( 2p) 0.00021 2.42638 49 H 6 py Ryd( 2p) 0.00015 2.40929 50 H 6 pz Ryd( 2p) 0.00021 2.42638 51 H 7 S Val( 1S) 0.69084 -0.07799 52 H 7 S Ryd( 2S) 0.00091 0.52089 53 H 7 px Ryd( 2p) 0.00021 2.42638 54 H 7 py Ryd( 2p) 0.00021 2.42638 55 H 7 pz Ryd( 2p) 0.00015 2.40929 56 H 8 S Val( 1S) 0.69084 -0.07799 57 H 8 S Ryd( 2S) 0.00091 0.52089 58 H 8 px Ryd( 2p) 0.00015 2.40929 59 H 8 py Ryd( 2p) 0.00021 2.42638 60 H 8 pz Ryd( 2p) 0.00021 2.42638 61 C 9 S Cor( 1S) 1.99925 -10.19902 62 C 9 S Val( 2S) 1.16552 -0.52279 63 C 9 S Ryd( 3S) 0.00083 1.34366 64 C 9 S Ryd( 4S) 0.00002 3.98480 65 C 9 px Val( 2p) 1.33015 -0.33701 66 C 9 px Ryd( 3p) 0.00240 0.51689 67 C 9 py Val( 2p) 1.33015 -0.33701 68 C 9 py Ryd( 3p) 0.00240 0.51689 69 C 9 pz Val( 2p) 1.33015 -0.33701 70 C 9 pz Ryd( 3p) 0.00240 0.51689 71 C 9 dxy Ryd( 3d) 0.00063 2.36050 72 C 9 dxz Ryd( 3d) 0.00063 2.36050 73 C 9 dyz Ryd( 3d) 0.00063 2.36050 74 C 9 dx2y2 Ryd( 3d) 0.00024 1.87325 75 C 9 dz2 Ryd( 3d) 0.00024 1.87325 76 H 10 S Val( 1S) 0.69084 -0.07799 77 H 10 S Ryd( 2S) 0.00091 0.52089 78 H 10 px Ryd( 2p) 0.00015 2.40929 79 H 10 py Ryd( 2p) 0.00021 2.42638 80 H 10 pz Ryd( 2p) 0.00021 2.42638 81 H 11 S Val( 1S) 0.69084 -0.07799 82 H 11 S Ryd( 2S) 0.00091 0.52089 83 H 11 px Ryd( 2p) 0.00021 2.42638 84 H 11 py Ryd( 2p) 0.00015 2.40929 85 H 11 pz Ryd( 2p) 0.00021 2.42638 86 H 12 S Val( 1S) 0.69084 -0.07799 87 H 12 S Ryd( 2S) 0.00091 0.52089 88 H 12 px Ryd( 2p) 0.00021 2.42638 89 H 12 py Ryd( 2p) 0.00021 2.42638 90 H 12 pz Ryd( 2p) 0.00015 2.40929 91 C 13 S Cor( 1S) 1.99925 -10.19902 92 C 13 S Val( 2S) 1.16552 -0.52279 93 C 13 S Ryd( 3S) 0.00083 1.34366 94 C 13 S Ryd( 4S) 0.00002 3.98480 95 C 13 px Val( 2p) 1.33015 -0.33701 96 C 13 px Ryd( 3p) 0.00240 0.51689 97 C 13 py Val( 2p) 1.33015 -0.33701 98 C 13 py Ryd( 3p) 0.00240 0.51689 99 C 13 pz Val( 2p) 1.33015 -0.33701 100 C 13 pz Ryd( 3p) 0.00240 0.51689 101 C 13 dxy Ryd( 3d) 0.00063 2.36050 102 C 13 dxz Ryd( 3d) 0.00063 2.36050 103 C 13 dyz Ryd( 3d) 0.00063 2.36050 104 C 13 dx2y2 Ryd( 3d) 0.00024 1.87325 105 C 13 dz2 Ryd( 3d) 0.00024 1.87325 106 H 14 S Val( 1S) 0.69084 -0.07799 107 H 14 S Ryd( 2S) 0.00091 0.52089 108 H 14 px Ryd( 2p) 0.00021 2.42638 109 H 14 py Ryd( 2p) 0.00021 2.42638 110 H 14 pz Ryd( 2p) 0.00015 2.40929 111 H 15 S Val( 1S) 0.69084 -0.07799 112 H 15 S Ryd( 2S) 0.00091 0.52089 113 H 15 px Ryd( 2p) 0.00015 2.40929 114 H 15 py Ryd( 2p) 0.00021 2.42638 115 H 15 pz Ryd( 2p) 0.00021 2.42638 116 H 16 S Val( 1S) 0.69084 -0.07799 117 H 16 S Ryd( 2S) 0.00091 0.52089 118 H 16 px Ryd( 2p) 0.00021 2.42638 119 H 16 py Ryd( 2p) 0.00015 2.40929 120 H 16 pz Ryd( 2p) 0.00021 2.42638 121 P 17 S Cor( 1S) 2.00000 -76.14375 122 P 17 S Cor( 2S) 1.99789 -7.55030 123 P 17 S Val( 3S) 0.77179 -0.36302 124 P 17 S Ryd( 4S) 0.00132 0.72299 125 P 17 S Ryd( 5S) 0.00002 2.81536 126 P 17 px Cor( 2p) 1.99969 -4.90476 127 P 17 px Val( 3p) 0.72779 -0.15468 128 P 17 px Ryd( 4p) 0.00056 0.25703 129 P 17 py Cor( 2p) 1.99969 -4.90476 130 P 17 py Val( 3p) 0.72779 -0.15468 131 P 17 py Ryd( 4p) 0.00056 0.25703 132 P 17 pz Cor( 2p) 1.99969 -4.90476 133 P 17 pz Val( 3p) 0.72779 -0.15468 134 P 17 pz Ryd( 4p) 0.00056 0.25703 135 P 17 dxy Ryd( 3d) 0.01864 0.92063 136 P 17 dxz Ryd( 3d) 0.01864 0.92063 137 P 17 dyz Ryd( 3d) 0.01864 0.92063 138 P 17 dx2y2 Ryd( 3d) 0.00929 0.61563 139 P 17 dz2 Ryd( 3d) 0.00929 0.61563 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 -1.16561 1.99925 5.15597 0.01039 7.16561 H 2 0.30768 0.00000 0.69084 0.00149 0.69232 H 3 0.30768 0.00000 0.69084 0.00149 0.69232 H 4 0.30768 0.00000 0.69084 0.00149 0.69232 C 5 -1.16561 1.99925 5.15597 0.01039 7.16561 H 6 0.30768 0.00000 0.69084 0.00149 0.69232 H 7 0.30768 0.00000 0.69084 0.00149 0.69232 H 8 0.30768 0.00000 0.69084 0.00149 0.69232 C 9 -1.16561 1.99925 5.15597 0.01039 7.16561 H 10 0.30768 0.00000 0.69084 0.00149 0.69232 H 11 0.30768 0.00000 0.69084 0.00149 0.69232 H 12 0.30768 0.00000 0.69084 0.00149 0.69232 C 13 -1.16561 1.99925 5.15597 0.01039 7.16561 H 14 0.30768 0.00000 0.69084 0.00149 0.69232 H 15 0.30768 0.00000 0.69084 0.00149 0.69232 H 16 0.30768 0.00000 0.69084 0.00149 0.69232 P 17 1.97033 9.99696 2.95517 0.07754 13.02967 ======================================================================= * Total * 1.00000 17.99397 31.86907 0.13696 50.00000 Natural Population -------------------------------------------------------- Core 17.99397 ( 99.9665% of 18) Valence 31.86907 ( 99.5908% of 32) Natural Minimal Basis 49.86304 ( 99.7261% of 50) Natural Rydberg Basis 0.13696 ( 0.2739% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.17)2p( 3.99)3p( 0.01) H 2 1S( 0.69) H 3 1S( 0.69) H 4 1S( 0.69) C 5 [core]2S( 1.17)2p( 3.99)3p( 0.01) H 6 1S( 0.69) H 7 1S( 0.69) H 8 1S( 0.69) C 9 [core]2S( 1.17)2p( 3.99)3p( 0.01) H 10 1S( 0.69) H 11 1S( 0.69) H 12 1S( 0.69) C 13 [core]2S( 1.17)2p( 3.99)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) H 16 1S( 0.69) P 17 [core]3S( 0.77)3p( 2.18)3d( 0.07) 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 49.54637 0.45363 9 16 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99399 ( 99.967% of 18) Valence Lewis 31.55238 ( 98.601% of 32) ================== ============================ Total Lewis 49.54637 ( 99.093% of 50) ----------------------------------------------------- Valence non-Lewis 0.35509 ( 0.710% of 50) Rydberg non-Lewis 0.09854 ( 0.197% of 50) ================== ============================ Total non-Lewis 0.45363 ( 0.907% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97076) BD ( 1) C 1 - H 2 ( 65.27%) 0.8079* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.5260 0.0098 -0.4736 0.0246 0.5260 0.0098 -0.0113 0.0075 -0.0113 -0.0084 -0.0049 ( 34.73%) 0.5893* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0146 0.0077 -0.0146 2. (1.97076) BD ( 1) C 1 - H 3 ( 65.27%) 0.8079* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.5260 0.0098 0.5260 0.0098 -0.4736 0.0246 0.0075 -0.0113 -0.0113 0.0000 0.0097 ( 34.73%) 0.5893* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0146 -0.0146 0.0077 3. (1.97076) BD ( 1) C 1 - H 4 ( 65.27%) 0.8079* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.4736 -0.0246 -0.5260 -0.0098 -0.5260 -0.0098 0.0113 0.0113 -0.0075 -0.0084 0.0049 ( 34.73%) 0.5893* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0077 0.0146 0.0146 4. (1.97582) BD ( 1) C 1 - P 17 ( 64.30%) 0.8019* C 1 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 0.5793 0.0057 0.0007 -0.4705 -0.0013 -0.4705 -0.0013 -0.4705 -0.0013 0.0105 0.0105 0.0105 0.0000 0.0000 ( 35.70%) 0.5975* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 -0.0002 0.5000 0.0004 0.0000 0.0001 0.4959 -0.0002 0.0001 0.4959 -0.0002 0.0001 0.4959 -0.0002 0.0640 0.0640 0.0640 0.0000 0.0000 5. (1.97076) BD ( 1) C 5 - H 6 ( 65.27%) 0.8079* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.5260 0.0098 -0.4736 0.0246 -0.5260 -0.0098 0.0113 0.0075 -0.0113 0.0084 0.0049 ( 34.73%) 0.5893* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0146 0.0077 0.0146 6. (1.97076) BD ( 1) C 5 - H 7 ( 65.27%) 0.8079* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.5260 0.0098 0.5260 0.0098 0.4736 -0.0246 -0.0075 -0.0113 -0.0113 0.0000 -0.0097 ( 34.73%) 0.5893* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0146 -0.0146 -0.0077 7. (1.97076) BD ( 1) C 5 - H 8 ( 65.27%) 0.8079* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.4736 -0.0246 -0.5260 -0.0098 0.5260 0.0098 -0.0113 0.0113 -0.0075 0.0084 -0.0049 ( 34.73%) 0.5893* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0077 0.0146 -0.0146 8. (1.97582) BD ( 1) C 5 - P 17 ( 64.30%) 0.8019* C 5 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 0.5793 0.0057 0.0007 0.4705 0.0013 0.4705 0.0013 -0.4705 -0.0013 0.0105 -0.0105 -0.0105 0.0000 0.0000 ( 35.70%) 0.5975* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 -0.0002 0.5000 0.0004 0.0000 -0.0001 -0.4959 0.0002 -0.0001 -0.4959 0.0002 0.0001 0.4959 -0.0002 0.0640 -0.0640 -0.0640 0.0000 0.0000 9. (1.97076) BD ( 1) C 9 - H 10 ( 65.27%) 0.8079* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.4736 -0.0246 0.5260 0.0098 -0.5260 -0.0098 0.0113 -0.0113 -0.0075 0.0084 -0.0049 ( 34.73%) 0.5893* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0077 -0.0146 0.0146 10. (1.97076) BD ( 1) C 9 - H 11 ( 65.27%) 0.8079* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.5260 0.0098 0.4736 -0.0246 0.5260 0.0098 -0.0113 -0.0075 -0.0113 0.0084 0.0049 ( 34.73%) 0.5893* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0146 -0.0077 -0.0146 11. (1.97076) BD ( 1) C 9 - H 12 ( 65.27%) 0.8079* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.5260 0.0098 -0.5260 -0.0098 -0.4736 0.0246 0.0075 0.0113 -0.0113 0.0000 -0.0097 ( 34.73%) 0.5893* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0146 0.0146 0.0077 12. (1.97582) BD ( 1) C 9 - P 17 ( 64.30%) 0.8019* C 9 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 0.5793 0.0057 0.0007 0.4705 0.0013 -0.4705 -0.0013 0.4705 0.0013 -0.0105 0.0105 -0.0105 0.0000 0.0000 ( 35.70%) 0.5975* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 -0.0002 0.5000 0.0004 0.0000 -0.0001 -0.4959 0.0002 0.0001 0.4959 -0.0002 -0.0001 -0.4959 0.0002 -0.0640 0.0640 -0.0640 0.0000 0.0000 13. (1.97076) BD ( 1) C 13 - H 14 ( 65.27%) 0.8079* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.5260 0.0098 -0.5260 -0.0098 0.4736 -0.0246 -0.0075 0.0113 -0.0113 0.0000 0.0097 ( 34.73%) 0.5893* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0146 0.0146 -0.0077 14. (1.97076) BD ( 1) C 13 - H 15 ( 65.27%) 0.8079* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.4736 -0.0246 0.5260 0.0098 0.5260 0.0098 -0.0113 -0.0113 -0.0075 -0.0084 0.0049 ( 34.73%) 0.5893* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0077 -0.0146 -0.0146 15. (1.97076) BD ( 1) C 13 - H 16 ( 65.27%) 0.8079* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.5260 0.0098 0.4736 -0.0246 -0.5260 -0.0098 0.0113 -0.0075 -0.0113 -0.0084 -0.0049 ( 34.73%) 0.5893* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0146 -0.0077 0.0146 16. (1.97582) BD ( 1) C 13 - P 17 ( 64.30%) 0.8019* C 13 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 0.5793 0.0057 0.0007 -0.4705 -0.0013 0.4705 0.0013 0.4705 0.0013 -0.0105 -0.0105 0.0105 0.0000 0.0000 ( 35.70%) 0.5975* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 -0.0002 0.5000 0.0004 0.0000 0.0001 0.4959 -0.0002 -0.0001 -0.4959 0.0002 -0.0001 -0.4959 0.0002 -0.0640 -0.0640 0.0640 0.0000 0.0000 17. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99926) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99926) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99926) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99789) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 0.0004 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. (1.99969) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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. (1.99969) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99969) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00206) RY*( 1) C 1 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0120 0.6830 -0.0120 -0.6832 0.0000 0.0002 0.0000 -0.1593 0.1593 -0.1257 0.0000 27. (0.00206) RY*( 2) C 1 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.3945 -0.0069 -0.3942 0.0139 0.7887 0.1840 -0.0919 -0.0920 0.0000 -0.1257 28. (0.00093) RY*( 3) C 1 s( 62.68%)p 0.56( 35.16%)d 0.03( 2.16%) 0.0000 -0.0191 0.7891 -0.0618 -0.0075 0.3422 -0.0075 0.3422 -0.0075 0.3422 -0.0849 -0.0849 -0.0849 0.0000 0.0000 29. (0.00033) RY*( 4) C 1 s( 37.35%)p 1.65( 61.47%)d 0.03( 1.17%) 0.0000 0.0285 0.5837 0.1790 0.0140 -0.4525 0.0140 -0.4525 0.0140 -0.4525 -0.0625 -0.0625 -0.0625 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 1.73%)p 2.00( 3.45%)d54.82( 94.82%) 31. (0.00001) RY*( 6) C 1 s( 1.70%)p 2.07( 3.53%)d55.76( 94.77%) 32. (0.00001) RY*( 7) C 1 s( 1.71%)p 2.05( 3.51%)d55.28( 94.78%) 33. (0.00000) RY*( 8) C 1 s( 94.94%)p 0.03( 3.20%)d 0.02( 1.86%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.51%)d65.11( 98.49%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.53%)d64.55( 98.47%) 36. (0.00094) RY*( 1) H 2 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.0661 -0.1531 -0.0661 37. (0.00015) RY*( 2) H 2 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 0.4888 0.7011 0.4888 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00094) RY*( 1) H 3 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.0661 -0.0661 -0.1531 41. (0.00015) RY*( 2) H 3 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 0.4888 0.4888 0.7011 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 44. (0.00094) RY*( 1) H 4 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.1531 -0.0661 -0.0661 45. (0.00015) RY*( 2) H 4 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 0.7011 0.4888 0.4888 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00206) RY*( 1) C 5 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0120 0.6830 -0.0120 -0.6832 0.0000 -0.0002 0.0000 -0.1593 0.1593 0.1257 0.0000 49. (0.00206) RY*( 2) C 5 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0069 0.3945 0.0069 0.3942 0.0139 0.7887 0.1840 0.0919 0.0920 0.0000 -0.1257 50. (0.00093) RY*( 3) C 5 s( 62.68%)p 0.56( 35.16%)d 0.03( 2.16%) 0.0000 -0.0191 0.7891 -0.0618 0.0075 -0.3422 0.0075 -0.3422 -0.0075 0.3422 -0.0849 0.0849 0.0849 0.0000 0.0000 51. (0.00033) RY*( 4) C 5 s( 37.35%)p 1.65( 61.47%)d 0.03( 1.17%) 0.0000 0.0285 0.5837 0.1790 -0.0140 0.4525 -0.0140 0.4525 0.0140 -0.4525 -0.0625 0.0625 0.0625 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 1.73%)p 2.00( 3.45%)d54.82( 94.82%) 53. (0.00001) RY*( 6) C 5 s( 1.70%)p 2.07( 3.53%)d55.76( 94.77%) 54. (0.00001) RY*( 7) C 5 s( 1.71%)p 2.05( 3.51%)d55.28( 94.78%) 55. (0.00000) RY*( 8) C 5 s( 94.94%)p 0.03( 3.20%)d 0.02( 1.86%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.51%)d65.11( 98.49%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.53%)d64.55( 98.47%) 58. (0.00094) RY*( 1) H 6 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0661 0.1531 -0.0661 59. (0.00015) RY*( 2) H 6 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 -0.4888 -0.7011 0.4888 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00001) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 62. (0.00094) RY*( 1) H 7 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0661 0.0661 -0.1531 63. (0.00015) RY*( 2) H 7 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 -0.4888 -0.4888 0.7011 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00094) RY*( 1) H 8 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.1531 0.0661 -0.0661 67. (0.00015) RY*( 2) H 8 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 -0.7011 -0.4888 0.4888 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00001) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 70. (0.00206) RY*( 1) C 9 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0120 0.6830 0.0120 0.6832 0.0000 0.0002 0.0000 0.1593 0.1593 0.1257 0.0000 71. (0.00206) RY*( 2) C 9 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.3945 0.0069 0.3942 0.0139 0.7887 0.1840 0.0919 -0.0920 0.0000 0.1257 72. (0.00093) RY*( 3) C 9 s( 62.68%)p 0.56( 35.16%)d 0.03( 2.16%) 0.0000 -0.0191 0.7891 -0.0618 0.0075 -0.3422 -0.0075 0.3422 0.0075 -0.3422 0.0849 -0.0849 0.0849 0.0000 0.0000 73. (0.00033) RY*( 4) C 9 s( 37.35%)p 1.65( 61.47%)d 0.03( 1.17%) 0.0000 0.0285 0.5837 0.1790 -0.0140 0.4525 0.0140 -0.4525 -0.0140 0.4525 0.0625 -0.0625 0.0625 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 1.73%)p 2.00( 3.45%)d54.82( 94.82%) 75. (0.00001) RY*( 6) C 9 s( 1.70%)p 2.07( 3.53%)d55.76( 94.77%) 76. (0.00001) RY*( 7) C 9 s( 1.71%)p 2.05( 3.51%)d55.28( 94.78%) 77. (0.00000) RY*( 8) C 9 s( 94.94%)p 0.03( 3.20%)d 0.02( 1.86%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.51%)d65.11( 98.49%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.53%)d64.55( 98.47%) 80. (0.00094) RY*( 1) H 10 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.1531 -0.0661 0.0661 81. (0.00015) RY*( 2) H 10 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 -0.7011 0.4888 -0.4888 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00094) RY*( 1) H 11 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0661 -0.1531 0.0661 85. (0.00015) RY*( 2) H 11 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 -0.4888 0.7011 -0.4888 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 88. (0.00094) RY*( 1) H 12 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0661 -0.0661 0.1531 89. (0.00015) RY*( 2) H 12 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 -0.4888 0.4888 -0.7011 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 92. (0.00206) RY*( 1) C 13 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0120 0.6830 0.0120 0.6832 0.0000 -0.0002 0.0000 0.1593 0.1593 -0.1257 0.0000 93. (0.00206) RY*( 2) C 13 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0069 0.3945 -0.0069 -0.3942 0.0139 0.7887 0.1840 -0.0919 0.0920 0.0000 0.1257 94. (0.00093) RY*( 3) C 13 s( 62.68%)p 0.56( 35.16%)d 0.03( 2.16%) 0.0000 -0.0191 0.7891 -0.0618 -0.0075 0.3422 0.0075 -0.3422 0.0075 -0.3422 0.0849 0.0849 -0.0849 0.0000 0.0000 95. (0.00033) RY*( 4) C 13 s( 37.35%)p 1.65( 61.47%)d 0.03( 1.17%) 0.0000 0.0285 0.5837 0.1790 0.0140 -0.4525 -0.0140 0.4525 -0.0140 0.4525 0.0625 0.0625 -0.0625 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 1.73%)p 2.00( 3.45%)d54.82( 94.82%) 97. (0.00001) RY*( 6) C 13 s( 1.70%)p 2.07( 3.53%)d55.76( 94.77%) 98. (0.00001) RY*( 7) C 13 s( 1.71%)p 2.05( 3.51%)d55.28( 94.78%) 99. (0.00000) RY*( 8) C 13 s( 94.94%)p 0.03( 3.20%)d 0.02( 1.86%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.51%)d65.11( 98.49%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.53%)d64.55( 98.47%) 102. (0.00094) RY*( 1) H 14 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.0661 0.0661 0.1531 103. (0.00015) RY*( 2) H 14 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 0.4888 -0.4888 -0.7011 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 106. (0.00094) RY*( 1) H 15 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.1531 0.0661 0.0661 107. (0.00015) RY*( 2) H 15 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 0.7011 -0.4888 -0.4888 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00001) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 110. (0.00094) RY*( 1) H 16 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.0661 0.1531 0.0661 111. (0.00015) RY*( 2) H 16 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 0.4888 -0.7011 -0.4888 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00001) RY*( 4) H 16 s( 0.20%)p99.99( 99.80%) 114. (0.01377) RY*( 1) P 17 s( 0.00%)p 1.00( 1.65%)d59.54( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1279 0.0122 0.9917 0.0000 0.0000 0.0000 0.0000 115. (0.01377) RY*( 2) P 17 s( 0.00%)p 1.00( 1.65%)d59.54( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1279 0.0122 0.0000 0.0000 0.0000 0.0000 0.9917 0.0000 0.0000 0.0000 116. (0.01377) RY*( 3) P 17 s( 0.00%)p 1.00( 1.65%)d59.54( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1279 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.0000 0.0000 117. (0.00929) 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. (0.00929) 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. (0.00132) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 -0.0008 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. (0.00056) RY*( 7) P 17 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 -0.0120 0.0000 0.0000 0.0000 0.0000 121. (0.00056) RY*( 8) P 17 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0000 0.0000 122. (0.00056) RY*( 9) P 17 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0000 0.0000 0.0000 123. (0.00002) RY*(10) P 17 s(100.00%) 124. (0.01040) BD*( 1) C 1 - H 2 ( 34.73%) 0.5893* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.5260 -0.0098 0.4736 -0.0246 -0.5260 -0.0098 0.0113 -0.0075 0.0113 0.0084 0.0049 ( 65.27%) -0.8079* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0146 -0.0077 0.0146 125. (0.01040) BD*( 1) C 1 - H 3 ( 34.73%) 0.5893* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.5260 -0.0098 -0.5260 -0.0098 0.4736 -0.0246 -0.0075 0.0113 0.0113 0.0000 -0.0097 ( 65.27%) -0.8079* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0146 0.0146 -0.0077 126. (0.01040) BD*( 1) C 1 - H 4 ( 34.73%) 0.5893* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.4736 0.0246 0.5260 0.0098 0.5260 0.0098 -0.0113 -0.0113 0.0075 0.0084 -0.0049 ( 65.27%) -0.8079* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0077 -0.0146 -0.0146 127. (0.05756) BD*( 1) C 1 - P 17 ( 35.70%) 0.5975* C 1 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 -0.5793 -0.0057 -0.0007 0.4705 0.0013 0.4705 0.0013 0.4705 0.0013 -0.0105 -0.0105 -0.0105 0.0000 0.0000 ( 64.30%) -0.8019* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 0.0002 -0.5000 -0.0004 0.0000 -0.0001 -0.4959 0.0002 -0.0001 -0.4959 0.0002 -0.0001 -0.4959 0.0002 -0.0640 -0.0640 -0.0640 0.0000 0.0000 128. (0.01040) BD*( 1) C 5 - H 6 ( 34.73%) 0.5893* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.5260 -0.0098 0.4736 -0.0246 0.5260 0.0098 -0.0113 -0.0075 0.0113 -0.0084 -0.0049 ( 65.27%) -0.8079* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0146 -0.0077 -0.0146 129. (0.01040) BD*( 1) C 5 - H 7 ( 34.73%) 0.5893* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.5260 -0.0098 -0.5260 -0.0098 -0.4736 0.0246 0.0075 0.0113 0.0113 0.0000 0.0097 ( 65.27%) -0.8079* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0146 0.0146 0.0077 130. (0.01040) BD*( 1) C 5 - H 8 ( 34.73%) 0.5893* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.4736 0.0246 0.5260 0.0098 -0.5260 -0.0098 0.0113 -0.0113 0.0075 -0.0084 0.0049 ( 65.27%) -0.8079* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0077 -0.0146 0.0146 131. (0.05756) BD*( 1) C 5 - P 17 ( 35.70%) 0.5975* C 5 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 -0.5793 -0.0057 -0.0007 -0.4705 -0.0013 -0.4705 -0.0013 0.4705 0.0013 -0.0105 0.0105 0.0105 0.0000 0.0000 ( 64.30%) -0.8019* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 0.0002 -0.5000 -0.0004 0.0000 0.0001 0.4959 -0.0002 0.0001 0.4959 -0.0002 -0.0001 -0.4959 0.0002 -0.0640 0.0640 0.0640 0.0000 0.0000 132. (0.01040) BD*( 1) C 9 - H 10 ( 34.73%) 0.5893* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.4736 0.0246 -0.5260 -0.0098 0.5260 0.0098 -0.0113 0.0113 0.0075 -0.0084 0.0049 ( 65.27%) -0.8079* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0077 0.0146 -0.0146 133. (0.01040) BD*( 1) C 9 - H 11 ( 34.73%) 0.5893* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.5260 -0.0098 -0.4736 0.0246 -0.5260 -0.0098 0.0113 0.0075 0.0113 -0.0084 -0.0049 ( 65.27%) -0.8079* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0146 0.0077 0.0146 134. (0.01040) BD*( 1) C 9 - H 12 ( 34.73%) 0.5893* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.5260 -0.0098 0.5260 0.0098 0.4736 -0.0246 -0.0075 -0.0113 0.0113 0.0000 0.0097 ( 65.27%) -0.8079* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0146 -0.0146 -0.0077 135. (0.05756) BD*( 1) C 9 - P 17 ( 35.70%) 0.5975* C 9 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 -0.5793 -0.0057 -0.0007 -0.4705 -0.0013 0.4705 0.0013 -0.4705 -0.0013 0.0105 -0.0105 0.0105 0.0000 0.0000 ( 64.30%) -0.8019* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 0.0002 -0.5000 -0.0004 0.0000 0.0001 0.4959 -0.0002 -0.0001 -0.4959 0.0002 0.0001 0.4959 -0.0002 0.0640 -0.0640 0.0640 0.0000 0.0000 136. (0.01040) BD*( 1) C 13 - H 14 ( 34.73%) 0.5893* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.5260 -0.0098 0.5260 0.0098 -0.4736 0.0246 0.0075 -0.0113 0.0113 0.0000 -0.0097 ( 65.27%) -0.8079* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0146 -0.0146 0.0077 137. (0.01040) BD*( 1) C 13 - H 15 ( 34.73%) 0.5893* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.4736 0.0246 -0.5260 -0.0098 -0.5260 -0.0098 0.0113 0.0113 0.0075 0.0084 -0.0049 ( 65.27%) -0.8079* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0077 0.0146 0.0146 138. (0.01040) BD*( 1) C 13 - H 16 ( 34.73%) 0.5893* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.5260 -0.0098 -0.4736 0.0246 0.5260 0.0098 -0.0113 0.0075 0.0113 0.0084 0.0049 ( 65.27%) -0.8079* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0146 0.0077 -0.0146 139. (0.05756) BD*( 1) C 13 - P 17 ( 35.70%) 0.5975* C 13 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 -0.5793 -0.0057 -0.0007 0.4705 0.0013 -0.4705 -0.0013 -0.4705 -0.0013 0.0105 0.0105 -0.0105 0.0000 0.0000 ( 64.30%) -0.8019* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 0.0002 -0.5000 -0.0004 0.0000 -0.0001 -0.4959 0.0002 0.0001 0.4959 -0.0002 0.0001 0.4959 -0.0002 0.0640 0.0640 -0.0640 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.7 315.0 52.5 320.0 4.6 -- -- -- 2. BD ( 1) C 1 - H 3 125.3 45.0 120.6 45.0 4.6 -- -- -- 3. BD ( 1) C 1 - H 4 54.7 135.0 52.5 130.0 4.6 -- -- -- 5. BD ( 1) C 5 - H 6 54.7 135.0 52.5 140.0 4.6 -- -- -- 6. BD ( 1) C 5 - H 7 125.3 225.0 120.6 225.0 4.6 -- -- -- 7. BD ( 1) C 5 - H 8 54.7 315.0 52.5 310.0 4.6 -- -- -- 9. BD ( 1) C 9 - H 10 125.3 45.0 127.5 50.0 4.6 -- -- -- 10. BD ( 1) C 9 - H 11 125.3 225.0 127.5 220.0 4.6 -- -- -- 11. BD ( 1) C 9 - H 12 54.7 135.0 59.4 135.0 4.6 -- -- -- 13. BD ( 1) C 13 - H 14 54.7 315.0 59.4 315.0 4.6 -- -- -- 14. BD ( 1) C 13 - H 15 125.3 225.0 127.5 230.0 4.6 -- -- -- 15. BD ( 1) C 13 - H 16 125.3 45.0 127.5 40.0 4.6 -- -- -- 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 /117. RY*( 4) P 17 0.64 1.32 0.026 1. BD ( 1) C 1 - H 2 /125. BD*( 1) C 1 - H 3 0.76 0.99 0.025 1. BD ( 1) C 1 - H 2 /126. BD*( 1) C 1 - H 4 0.76 0.99 0.025 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 1 - P 17 0.95 0.99 0.028 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 6.32 0.99 0.071 2. BD ( 1) C 1 - H 3 /118. RY*( 5) P 17 0.85 1.32 0.030 2. BD ( 1) C 1 - H 3 /124. BD*( 1) C 1 - H 2 0.76 0.99 0.025 2. BD ( 1) C 1 - H 3 /126. BD*( 1) C 1 - H 4 0.76 0.99 0.025 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 1 - P 17 0.95 0.99 0.028 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 6.32 0.99 0.071 3. BD ( 1) C 1 - H 4 /117. RY*( 4) P 17 0.64 1.32 0.026 3. BD ( 1) C 1 - H 4 /124. BD*( 1) C 1 - H 2 0.76 0.99 0.025 3. BD ( 1) C 1 - H 4 /125. BD*( 1) C 1 - H 3 0.76 0.99 0.025 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 1 - P 17 0.95 0.99 0.028 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 6.32 0.99 0.071 4. BD ( 1) C 1 - P 17 / 49. RY*( 2) C 5 0.85 1.59 0.033 4. BD ( 1) C 1 - P 17 / 70. RY*( 1) C 9 0.64 1.59 0.029 4. BD ( 1) C 1 - P 17 / 92. RY*( 1) C 13 0.64 1.59 0.029 4. BD ( 1) C 1 - P 17 /124. BD*( 1) C 1 - H 2 1.87 1.22 0.043 4. BD ( 1) C 1 - P 17 /125. BD*( 1) C 1 - H 3 1.87 1.22 0.043 4. BD ( 1) C 1 - P 17 /126. BD*( 1) C 1 - H 4 1.87 1.22 0.043 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 2.81 1.22 0.052 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 2.81 1.22 0.052 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 2.81 1.22 0.052 5. BD ( 1) C 5 - H 6 /117. RY*( 4) P 17 0.64 1.32 0.026 5. BD ( 1) C 5 - H 6 /129. BD*( 1) C 5 - H 7 0.76 0.99 0.025 5. BD ( 1) C 5 - H 6 /130. BD*( 1) C 5 - H 8 0.76 0.99 0.025 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 5 - P 17 0.95 0.99 0.028 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 6.32 0.99 0.071 6. BD ( 1) C 5 - H 7 /118. RY*( 5) P 17 0.85 1.32 0.030 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 6.32 0.99 0.071 6. BD ( 1) C 5 - H 7 /128. BD*( 1) C 5 - H 6 0.76 0.99 0.025 6. BD ( 1) C 5 - H 7 /130. BD*( 1) C 5 - H 8 0.76 0.99 0.025 6. BD ( 1) C 5 - H 7 /131. BD*( 1) C 5 - P 17 0.95 0.99 0.028 7. BD ( 1) C 5 - H 8 /117. RY*( 4) P 17 0.64 1.32 0.026 7. BD ( 1) C 5 - H 8 /128. BD*( 1) C 5 - H 6 0.76 0.99 0.025 7. BD ( 1) C 5 - H 8 /129. BD*( 1) C 5 - H 7 0.76 0.99 0.025 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 5 - P 17 0.95 0.99 0.028 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 6.32 0.99 0.071 8. BD ( 1) C 5 - P 17 / 27. RY*( 2) C 1 0.85 1.59 0.033 8. BD ( 1) C 5 - P 17 / 70. RY*( 1) C 9 0.64 1.59 0.029 8. BD ( 1) C 5 - P 17 / 92. RY*( 1) C 13 0.64 1.59 0.029 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 2.81 1.22 0.052 8. BD ( 1) C 5 - P 17 /128. BD*( 1) C 5 - H 6 1.87 1.22 0.043 8. BD ( 1) C 5 - P 17 /129. BD*( 1) C 5 - H 7 1.87 1.22 0.043 8. BD ( 1) C 5 - P 17 /130. BD*( 1) C 5 - H 8 1.87 1.22 0.043 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 2.81 1.22 0.052 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 2.81 1.22 0.052 9. BD ( 1) C 9 - H 10 /117. RY*( 4) P 17 0.64 1.32 0.026 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 6.32 0.99 0.071 9. BD ( 1) C 9 - H 10 /133. BD*( 1) C 9 - H 11 0.76 0.99 0.025 9. BD ( 1) C 9 - H 10 /134. BD*( 1) C 9 - H 12 0.76 0.99 0.025 9. BD ( 1) C 9 - H 10 /135. BD*( 1) C 9 - P 17 0.95 0.99 0.028 10. BD ( 1) C 9 - H 11 /117. RY*( 4) P 17 0.64 1.32 0.026 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 6.32 0.99 0.071 10. BD ( 1) C 9 - H 11 /132. BD*( 1) C 9 - H 10 0.76 0.99 0.025 10. BD ( 1) C 9 - H 11 /134. BD*( 1) C 9 - H 12 0.76 0.99 0.025 10. BD ( 1) C 9 - H 11 /135. BD*( 1) C 9 - P 17 0.95 0.99 0.028 11. BD ( 1) C 9 - H 12 /118. RY*( 5) P 17 0.85 1.32 0.030 11. BD ( 1) C 9 - H 12 /132. BD*( 1) C 9 - H 10 0.76 0.99 0.025 11. BD ( 1) C 9 - H 12 /133. BD*( 1) C 9 - H 11 0.76 0.99 0.025 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 9 - P 17 0.95 0.99 0.028 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 6.32 0.99 0.071 12. BD ( 1) C 9 - P 17 / 26. RY*( 1) C 1 0.64 1.59 0.029 12. BD ( 1) C 9 - P 17 / 48. RY*( 1) C 5 0.64 1.59 0.029 12. BD ( 1) C 9 - P 17 / 93. RY*( 2) C 13 0.85 1.59 0.033 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 2.81 1.22 0.052 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 2.81 1.22 0.052 12. BD ( 1) C 9 - P 17 /132. BD*( 1) C 9 - H 10 1.87 1.22 0.043 12. BD ( 1) C 9 - P 17 /133. BD*( 1) C 9 - H 11 1.87 1.22 0.043 12. BD ( 1) C 9 - P 17 /134. BD*( 1) C 9 - H 12 1.87 1.22 0.043 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 2.81 1.22 0.052 13. BD ( 1) C 13 - H 14 /118. RY*( 5) P 17 0.85 1.32 0.030 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 6.32 0.99 0.071 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 13 - H 15 0.76 0.99 0.025 13. BD ( 1) C 13 - H 14 /138. BD*( 1) C 13 - H 16 0.76 0.99 0.025 13. BD ( 1) C 13 - H 14 /139. BD*( 1) C 13 - P 17 0.95 0.99 0.028 14. BD ( 1) C 13 - H 15 /117. RY*( 4) P 17 0.64 1.32 0.026 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 6.32 0.99 0.071 14. BD ( 1) C 13 - H 15 /136. BD*( 1) C 13 - H 14 0.76 0.99 0.025 14. BD ( 1) C 13 - H 15 /138. BD*( 1) C 13 - H 16 0.76 0.99 0.025 14. BD ( 1) C 13 - H 15 /139. BD*( 1) C 13 - P 17 0.95 0.99 0.028 15. BD ( 1) C 13 - H 16 /117. RY*( 4) P 17 0.64 1.32 0.026 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 6.32 0.99 0.071 15. BD ( 1) C 13 - H 16 /136. BD*( 1) C 13 - H 14 0.76 0.99 0.025 15. BD ( 1) C 13 - H 16 /137. BD*( 1) C 13 - H 15 0.76 0.99 0.025 15. BD ( 1) C 13 - H 16 /139. BD*( 1) C 13 - P 17 0.95 0.99 0.028 16. BD ( 1) C 13 - P 17 / 26. RY*( 1) C 1 0.64 1.59 0.029 16. BD ( 1) C 13 - P 17 / 48. RY*( 1) C 5 0.64 1.59 0.029 16. BD ( 1) C 13 - P 17 / 71. RY*( 2) C 9 0.85 1.59 0.033 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 2.81 1.22 0.052 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 2.81 1.22 0.052 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 2.81 1.22 0.052 16. BD ( 1) C 13 - P 17 /136. BD*( 1) C 13 - H 14 1.87 1.22 0.043 16. BD ( 1) C 13 - P 17 /137. BD*( 1) C 13 - H 15 1.87 1.22 0.043 16. BD ( 1) C 13 - P 17 /138. BD*( 1) C 13 - H 16 1.87 1.22 0.043 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.54 10.76 0.068 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.54 10.76 0.068 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.54 10.76 0.068 17. CR ( 1) C 1 /120. RY*( 7) P 17 0.58 10.46 0.070 17. CR ( 1) C 1 /121. RY*( 8) P 17 0.58 10.46 0.070 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.58 10.46 0.070 17. CR ( 1) C 1 /127. BD*( 1) C 1 - P 17 0.87 10.48 0.086 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.54 10.76 0.068 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.54 10.76 0.068 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 18. CR ( 1) C 5 /120. RY*( 7) P 17 0.58 10.46 0.070 18. CR ( 1) C 5 /121. RY*( 8) P 17 0.58 10.46 0.070 18. CR ( 1) C 5 /122. RY*( 9) P 17 0.58 10.46 0.070 18. CR ( 1) C 5 /131. BD*( 1) C 5 - P 17 0.87 10.48 0.086 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.54 10.76 0.068 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.54 10.76 0.068 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 19. CR ( 1) C 9 /120. RY*( 7) P 17 0.58 10.46 0.070 19. CR ( 1) C 9 /121. RY*( 8) P 17 0.58 10.46 0.070 19. CR ( 1) C 9 /122. RY*( 9) P 17 0.58 10.46 0.070 19. CR ( 1) C 9 /135. BD*( 1) C 9 - P 17 0.87 10.48 0.086 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.54 10.76 0.068 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.54 10.76 0.068 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.54 10.76 0.068 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.58 10.46 0.070 20. CR ( 1) C 13 /121. RY*( 8) P 17 0.58 10.46 0.070 20. CR ( 1) C 13 /122. RY*( 9) P 17 0.58 10.46 0.070 20. CR ( 1) C 13 /139. BD*( 1) C 13 - P 17 0.87 10.48 0.086 22. CR ( 2) P 17 / 28. RY*( 3) C 1 1.22 8.61 0.091 22. CR ( 2) P 17 / 29. RY*( 4) C 1 0.76 8.49 0.072 22. CR ( 2) P 17 / 50. RY*( 3) C 5 1.22 8.61 0.091 22. CR ( 2) P 17 / 51. RY*( 4) C 5 0.76 8.49 0.072 22. CR ( 2) P 17 / 72. RY*( 3) C 9 1.22 8.61 0.091 22. CR ( 2) P 17 / 73. RY*( 4) C 9 0.76 8.49 0.072 22. CR ( 2) P 17 / 94. RY*( 3) C 13 1.22 8.61 0.091 22. CR ( 2) P 17 / 95. RY*( 4) C 13 0.76 8.49 0.072 22. CR ( 2) P 17 /124. BD*( 1) C 1 - H 2 0.63 7.83 0.063 22. CR ( 2) P 17 /125. BD*( 1) C 1 - H 3 0.63 7.83 0.063 22. CR ( 2) P 17 /126. BD*( 1) C 1 - H 4 0.63 7.83 0.063 22. CR ( 2) P 17 /128. BD*( 1) C 5 - H 6 0.63 7.83 0.063 22. CR ( 2) P 17 /129. BD*( 1) C 5 - H 7 0.63 7.83 0.063 22. CR ( 2) P 17 /130. BD*( 1) C 5 - H 8 0.63 7.83 0.063 22. CR ( 2) P 17 /132. BD*( 1) C 9 - H 10 0.63 7.83 0.063 22. CR ( 2) P 17 /133. BD*( 1) C 9 - H 11 0.63 7.83 0.063 22. CR ( 2) P 17 /134. BD*( 1) C 9 - H 12 0.63 7.83 0.063 22. CR ( 2) P 17 /136. BD*( 1) C 13 - H 14 0.63 7.83 0.063 22. CR ( 2) P 17 /137. BD*( 1) C 13 - H 15 0.63 7.83 0.063 22. CR ( 2) P 17 /138. BD*( 1) C 13 - H 16 0.63 7.83 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.97076 -0.70337 135(v),127(g),125(g),126(g) 117(v) 2. BD ( 1) C 1 - H 3 1.97076 -0.70337 131(v),127(g),118(v),124(g) 126(g) 3. BD ( 1) C 1 - H 4 1.97076 -0.70337 139(v),127(g),124(g),125(g) 117(v) 4. BD ( 1) C 1 - P 17 1.97582 -0.93249 129(v),133(v),137(v),124(g) 125(g),126(g),49(v),70(v) 92(v) 5. BD ( 1) C 5 - H 6 1.97076 -0.70337 139(v),131(g),129(g),130(g) 117(v) 6. BD ( 1) C 5 - H 7 1.97076 -0.70337 127(v),131(g),118(v),128(g) 130(g) 7. BD ( 1) C 5 - H 8 1.97076 -0.70337 135(v),131(g),128(g),129(g) 117(v) 8. BD ( 1) C 5 - P 17 1.97582 -0.93249 125(v),132(v),138(v),128(g) 129(g),130(g),27(v),92(v) 70(v) 9. BD ( 1) C 9 - H 10 1.97076 -0.70337 131(v),135(g),133(g),134(g) 117(v) 10. BD ( 1) C 9 - H 11 1.97076 -0.70337 127(v),135(g),132(g),134(g) 117(v) 11. BD ( 1) C 9 - H 12 1.97076 -0.70337 139(v),135(g),118(v),132(g) 133(g) 12. BD ( 1) C 9 - P 17 1.97582 -0.93249 124(v),130(v),136(v),132(g) 133(g),134(g),93(v),26(v) 48(v) 13. BD ( 1) C 13 - H 14 1.97076 -0.70337 135(v),139(g),118(v),137(g) 138(g) 14. BD ( 1) C 13 - H 15 1.97076 -0.70337 127(v),139(g),136(g),138(g) 117(v) 15. BD ( 1) C 13 - H 16 1.97076 -0.70337 131(v),139(g),136(g),137(g) 117(v) 16. BD ( 1) C 13 - P 17 1.97582 -0.93249 126(v),128(v),134(v),136(g) 137(g),138(g),71(v),48(v) 26(v) 17. CR ( 1) C 1 1.99926 -10.19909 127(g),120(v),121(v),122(v) 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99926 -10.19909 131(g),120(v),121(v),122(v) 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99926 -10.19909 135(g),120(v),121(v),122(v) 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99926 -10.19909 139(g),120(v),121(v),122(v) 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.14373 22. CR ( 2) P 17 1.99789 -7.55106 28(v),50(v),72(v),94(v) 29(v),51(v),73(v),95(v) 124(v),125(v),126(v),128(v) 129(v),130(v),132(v),133(v) 134(v),136(v),137(v),138(v) 23. CR ( 3) P 17 1.99969 -4.90471 24. CR ( 4) P 17 1.99969 -4.90471 25. CR ( 5) P 17 1.99969 -4.90471 26. RY*( 1) C 1 0.00206 0.66112 27. RY*( 2) C 1 0.00206 0.66112 28. RY*( 3) C 1 0.00093 1.05525 29. RY*( 4) C 1 0.00033 0.93881 30. RY*( 5) C 1 0.00001 2.27342 31. RY*( 6) C 1 0.00001 2.27262 32. RY*( 7) C 1 0.00001 2.27279 33. RY*( 8) C 1 0.00000 3.81347 34. RY*( 9) C 1 0.00001 1.87318 35. RY*( 10) C 1 0.00001 1.87294 36. RY*( 1) H 2 0.00094 0.56450 37. RY*( 2) H 2 0.00015 2.15624 38. RY*( 3) H 2 0.00005 2.18129 39. RY*( 4) H 2 0.00001 2.87483 40. RY*( 1) H 3 0.00094 0.56450 41. RY*( 2) H 3 0.00015 2.15624 42. RY*( 3) H 3 0.00005 2.18129 43. RY*( 4) H 3 0.00001 2.87483 44. RY*( 1) H 4 0.00094 0.56450 45. RY*( 2) H 4 0.00015 2.15624 46. RY*( 3) H 4 0.00005 2.18129 47. RY*( 4) H 4 0.00001 2.87483 48. RY*( 1) C 5 0.00206 0.66112 49. RY*( 2) C 5 0.00206 0.66112 50. RY*( 3) C 5 0.00093 1.05525 51. RY*( 4) C 5 0.00033 0.93881 52. RY*( 5) C 5 0.00001 2.27342 53. RY*( 6) C 5 0.00001 2.27262 54. RY*( 7) C 5 0.00001 2.27279 55. RY*( 8) C 5 0.00000 3.81347 56. RY*( 9) C 5 0.00001 1.87318 57. RY*( 10) C 5 0.00001 1.87294 58. RY*( 1) H 6 0.00094 0.56450 59. RY*( 2) H 6 0.00015 2.15624 60. RY*( 3) H 6 0.00005 2.18129 61. RY*( 4) H 6 0.00001 2.87483 62. RY*( 1) H 7 0.00094 0.56450 63. RY*( 2) H 7 0.00015 2.15624 64. RY*( 3) H 7 0.00005 2.18129 65. RY*( 4) H 7 0.00001 2.87483 66. RY*( 1) H 8 0.00094 0.56450 67. RY*( 2) H 8 0.00015 2.15624 68. RY*( 3) H 8 0.00005 2.18129 69. RY*( 4) H 8 0.00001 2.87483 70. RY*( 1) C 9 0.00206 0.66112 71. RY*( 2) C 9 0.00206 0.66112 72. RY*( 3) C 9 0.00093 1.05525 73. RY*( 4) C 9 0.00033 0.93881 74. RY*( 5) C 9 0.00001 2.27342 75. RY*( 6) C 9 0.00001 2.27262 76. RY*( 7) C 9 0.00001 2.27279 77. RY*( 8) C 9 0.00000 3.81347 78. RY*( 9) C 9 0.00001 1.87318 79. RY*( 10) C 9 0.00001 1.87294 80. RY*( 1) H 10 0.00094 0.56450 81. RY*( 2) H 10 0.00015 2.15624 82. RY*( 3) H 10 0.00005 2.18129 83. RY*( 4) H 10 0.00001 2.87483 84. RY*( 1) H 11 0.00094 0.56450 85. RY*( 2) H 11 0.00015 2.15624 86. RY*( 3) H 11 0.00005 2.18129 87. RY*( 4) H 11 0.00001 2.87483 88. RY*( 1) H 12 0.00094 0.56450 89. RY*( 2) H 12 0.00015 2.15624 90. RY*( 3) H 12 0.00005 2.18129 91. RY*( 4) H 12 0.00001 2.87483 92. RY*( 1) C 13 0.00206 0.66112 93. RY*( 2) C 13 0.00206 0.66112 94. RY*( 3) C 13 0.00093 1.05525 95. RY*( 4) C 13 0.00033 0.93881 96. RY*( 5) C 13 0.00001 2.27342 97. RY*( 6) C 13 0.00001 2.27262 98. RY*( 7) C 13 0.00001 2.27279 99. RY*( 8) C 13 0.00000 3.81347 100. RY*( 9) C 13 0.00001 1.87318 101. RY*( 10) C 13 0.00001 1.87294 102. RY*( 1) H 14 0.00094 0.56450 103. RY*( 2) H 14 0.00015 2.15624 104. RY*( 3) H 14 0.00005 2.18129 105. RY*( 4) H 14 0.00001 2.87483 106. RY*( 1) H 15 0.00094 0.56450 107. RY*( 2) H 15 0.00015 2.15624 108. RY*( 3) H 15 0.00005 2.18129 109. RY*( 4) H 15 0.00001 2.87483 110. RY*( 1) H 16 0.00094 0.56450 111. RY*( 2) H 16 0.00015 2.15624 112. RY*( 3) H 16 0.00005 2.18129 113. RY*( 4) H 16 0.00001 2.87483 114. RY*( 1) P 17 0.01377 0.87201 115. RY*( 2) P 17 0.01377 0.87201 116. RY*( 3) P 17 0.01377 0.87201 117. RY*( 4) P 17 0.00929 0.61563 118. RY*( 5) P 17 0.00929 0.61563 119. RY*( 6) P 17 0.00132 0.72312 120. RY*( 7) P 17 0.00056 0.25635 121. RY*( 8) P 17 0.00056 0.25635 122. RY*( 9) P 17 0.00056 0.25635 123. RY*( 10) P 17 0.00002 2.81537 124. BD*( 1) C 1 - H 2 0.01040 0.28336 125. BD*( 1) C 1 - H 3 0.01040 0.28336 126. BD*( 1) C 1 - H 4 0.01040 0.28336 127. BD*( 1) C 1 - P 17 0.05756 0.28582 128. BD*( 1) C 5 - H 6 0.01040 0.28336 129. BD*( 1) C 5 - H 7 0.01040 0.28336 130. BD*( 1) C 5 - H 8 0.01040 0.28336 131. BD*( 1) C 5 - P 17 0.05756 0.28582 132. BD*( 1) C 9 - H 10 0.01040 0.28336 133. BD*( 1) C 9 - H 11 0.01040 0.28336 134. BD*( 1) C 9 - H 12 0.01040 0.28336 135. BD*( 1) C 9 - P 17 0.05756 0.28582 136. BD*( 1) C 13 - H 14 0.01040 0.28336 137. BD*( 1) C 13 - H 15 0.01040 0.28336 138. BD*( 1) C 13 - H 16 0.01040 0.28336 139. BD*( 1) C 13 - P 17 0.05756 0.28582 ------------------------------- Total Lewis 49.54637 ( 99.0927%) Valence non-Lewis 0.35509 ( 0.7102%) Rydberg non-Lewis 0.09854 ( 0.1971%) ------------------------------- 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 0.194315137 2 1 0.011238739 -0.006488689 0.014650098 3 1 0.000000000 0.012977378 0.014650098 4 1 -0.011238739 -0.006488689 0.014650098 5 6 0.000000000 -0.183202068 -0.064771712 6 1 -0.011238739 -0.015975141 0.001234228 7 1 0.000000000 -0.009486453 -0.017118555 8 1 0.011238739 -0.015975141 0.001234228 9 6 -0.158657645 0.091601034 -0.064771712 10 1 -0.008215509 0.017720604 0.001234228 11 1 -0.008215509 0.004743226 -0.017118555 12 1 -0.019454248 -0.001745463 0.001234228 13 6 0.158657645 0.091601034 -0.064771712 14 1 0.019454248 -0.001745463 0.001234228 15 1 0.008215509 0.004743226 -0.017118555 16 1 0.008215509 0.017720604 0.001234228 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.194315137 RMS 0.055240995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238265431 RMS 0.053283163 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60656312D-01 EMin= 4.60355343D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07363992 RMS(Int)= 0.00007467 Iteration 2 RMS(Cart)= 0.00005984 RMS(Int)= 0.00004427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004427 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R4 2.91018 0.23827 0.00000 0.14452 0.14452 3.05470 R5 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R6 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R7 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R8 2.91018 0.23827 0.00000 0.14452 0.14452 3.05470 R9 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R12 2.91018 0.23827 0.00000 0.14452 0.14452 3.05470 R13 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R14 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R15 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R16 2.91018 0.23827 0.00000 0.14452 0.14452 3.05470 A1 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A2 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A3 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A4 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A5 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A6 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A7 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A8 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A9 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A10 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A11 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A12 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A13 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A14 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A15 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A16 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A17 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A18 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A19 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A20 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A21 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A22 1.91063 -0.00959 0.00000 -0.01257 -0.01265 1.89798 A23 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A24 1.91063 0.00959 0.00000 0.01257 0.01249 1.92312 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.238265 0.000450 NO RMS Force 0.053283 0.000300 NO Maximum Displacement 0.173412 0.001800 NO RMS Displacement 0.073647 0.001200 NO Predicted change in Energy=-1.158138D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.616475 2 1 0 0.876140 -0.505839 1.988432 3 1 0 0.000000 1.011679 1.988432 4 1 0 -0.876140 -0.505839 1.988432 5 6 0 0.000000 -1.524028 -0.538825 6 1 0 -0.876140 -2.043325 -0.185901 7 1 0 0.000000 -1.537485 -1.616631 8 1 0 0.876140 -2.043325 -0.185901 9 6 0 -1.319847 0.762014 -0.538825 10 1 0 -1.331501 1.780422 -0.185901 11 1 0 -1.331501 0.768743 -1.616631 12 1 0 -2.207641 0.262903 -0.185901 13 6 0 1.319847 0.762014 -0.538825 14 1 0 2.207641 0.262903 -0.185901 15 1 0 1.331501 0.768743 -1.616631 16 1 0 1.331501 1.780422 -0.185901 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077890 0.000000 3 H 1.077890 1.752279 0.000000 4 H 1.077890 1.752279 1.752279 0.000000 5 C 2.639693 2.862055 3.580061 2.862055 0.000000 6 H 2.862055 3.187800 3.850765 2.663003 1.077890 7 H 3.580061 3.850765 4.415282 3.850765 1.077890 8 H 2.862055 2.663003 3.850765 3.187800 1.077890 9 C 2.639693 3.580061 2.862055 2.862055 2.639693 10 H 2.862055 3.850765 2.663003 3.187800 3.580061 11 H 3.580061 4.415282 3.850765 3.850765 2.862055 12 H 2.862055 3.850765 3.187800 2.663003 2.862055 13 C 2.639693 2.862055 2.862055 3.580061 2.639693 14 H 2.862055 2.663003 3.187800 3.850765 2.862055 15 H 3.580061 3.850765 3.850765 4.415282 2.862055 16 H 2.862055 3.187800 2.663003 3.850765 3.580061 17 P 1.616475 2.230999 2.230999 2.230999 1.616475 6 7 8 9 10 6 H 0.000000 7 H 1.752279 0.000000 8 H 1.752279 1.752279 0.000000 9 C 2.862055 2.862055 3.580061 0.000000 10 H 3.850765 3.850765 4.415282 1.077890 0.000000 11 H 3.187800 2.663003 3.850765 1.077890 1.752279 12 H 2.663003 3.187800 3.850765 1.077890 1.752279 13 C 3.580061 2.862055 2.862055 2.639693 2.862055 14 H 3.850765 3.187800 2.663003 3.580061 3.850765 15 H 3.850765 2.663003 3.187800 2.862055 3.187800 16 H 4.415282 3.850765 3.850765 2.862055 2.663003 17 P 2.230999 2.230999 2.230999 1.616475 2.230999 11 12 13 14 15 11 H 0.000000 12 H 1.752279 0.000000 13 C 2.862055 3.580061 0.000000 14 H 3.850765 4.415282 1.077890 0.000000 15 H 2.663003 3.850765 1.077890 1.752279 0.000000 16 H 3.187800 3.850765 1.077890 1.752279 1.752279 17 P 2.230999 2.230999 1.616475 2.230999 2.230999 16 17 16 H 0.000000 17 P 2.230999 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 0.933273 0.933273 0.933273 2 1 0 1.561038 0.321989 1.561038 3 1 0 1.561038 1.561038 0.321989 4 1 0 0.321989 1.561038 1.561038 5 6 0 -0.933273 -0.933273 0.933273 6 1 0 -1.561038 -0.321989 1.561038 7 1 0 -1.561038 -1.561038 0.321989 8 1 0 -0.321989 -1.561038 1.561038 9 6 0 -0.933273 0.933273 -0.933273 10 1 0 -0.321989 1.561038 -1.561038 11 1 0 -1.561038 0.321989 -1.561038 12 1 0 -1.561038 1.561038 -0.321989 13 6 0 0.933273 -0.933273 -0.933273 14 1 0 1.561038 -1.561038 -0.321989 15 1 0 0.321989 -1.561038 -1.561038 16 1 0 1.561038 -0.321989 -1.561038 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0839961 4.0839961 4.0839961 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 288.4799472372 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= 1.53D-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: "H:\Year 2\Inorganic Computational Lab\3rdyearlab\Project Ionic liquids\P(CH3)4+.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) (A1) (E) (E) (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) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737364662 A.U. after 11 cycles NFock= 11 Conv=0.95D-09 -V/T= 2.0021 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 0.111807839 2 1 0.007772775 -0.004487613 0.008872310 3 1 0.000000000 0.008975227 0.008872310 4 1 -0.007772775 -0.004487613 0.008872310 5 6 0.000000000 -0.105413442 -0.037269280 6 1 -0.007772775 -0.009860766 0.001273526 7 1 0.000000000 -0.005373152 -0.011419362 8 1 0.007772775 -0.009860766 0.001273526 9 6 -0.091290718 0.052706721 -0.037269280 10 1 -0.004653286 0.011661803 0.001273526 11 1 -0.004653286 0.002686576 -0.011419362 12 1 -0.012426061 -0.001801037 0.001273526 13 6 0.091290718 0.052706721 -0.037269280 14 1 0.012426061 -0.001801037 0.001273526 15 1 0.004653286 0.002686576 -0.011419362 16 1 0.004653286 0.011661803 0.001273526 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.111807839 RMS 0.031905265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138424770 RMS 0.031017722 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10799833 RMS(Int)= 0.01971253 Iteration 2 RMS(Cart)= 0.03939620 RMS(Int)= 0.00024793 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024793 ClnCor: largest displacement from symmetrization is 3.08D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R2 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R3 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R4 3.05470 0.13842 0.28904 0.00000 0.28904 3.34373 R5 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R6 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R7 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R8 3.05470 0.13842 0.28904 0.00000 0.28904 3.34373 R9 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R10 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R11 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R12 3.05470 0.13842 0.28904 0.00000 0.28904 3.34373 R13 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R14 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R15 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R16 3.05470 0.13842 0.28904 0.00000 0.28904 3.34373 A1 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A2 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A3 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A4 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A5 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A6 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A7 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A8 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A9 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A10 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A11 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A12 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A13 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A14 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A15 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A16 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A17 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A18 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A19 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A20 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A21 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A22 1.89798 -0.00532 -0.02530 0.00000 -0.02574 1.87224 A23 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A24 1.92312 0.00519 0.02497 0.00000 0.02450 1.94762 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.138425 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346625 0.001800 NO RMS Displacement 0.147215 0.001200 NO Predicted change in Energy=-4.726373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.769426 2 1 0 0.880693 -0.508468 2.171858 3 1 0 0.000000 1.016937 2.171858 4 1 0 -0.880693 -0.508468 2.171858 5 6 0 0.000000 -1.668231 -0.589809 6 1 0 -0.880693 -2.217137 -0.244564 7 1 0 0.000000 -1.708668 -1.682730 8 1 0 0.880693 -2.217137 -0.244564 9 6 0 -1.444731 0.834116 -0.589809 10 1 0 -1.479750 1.871271 -0.244564 11 1 0 -1.479750 0.854334 -1.682730 12 1 0 -2.360443 0.345866 -0.244564 13 6 0 1.444731 0.834116 -0.589809 14 1 0 2.360443 0.345866 -0.244564 15 1 0 1.479750 0.854334 -1.682730 16 1 0 1.479750 1.871271 -0.244564 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093669 0.000000 3 H 1.093669 1.761386 0.000000 4 H 1.093669 1.761386 1.761386 0.000000 5 C 2.889461 3.122094 3.851873 3.122094 0.000000 6 H 3.122094 3.443998 4.132063 2.959501 1.093669 7 H 3.851873 4.132063 4.720886 4.132063 1.093669 8 H 3.122094 2.959501 4.132063 3.443998 1.093669 9 C 2.889461 3.851873 3.122094 3.122094 2.889461 10 H 3.122094 4.132063 2.959501 3.443998 3.851873 11 H 3.851873 4.720886 4.132063 4.132063 3.122094 12 H 3.122094 4.132063 3.443998 2.959501 3.122094 13 C 2.889461 3.122094 3.122094 3.851873 2.889461 14 H 3.122094 2.959501 3.443998 4.132063 3.122094 15 H 3.851873 4.132063 4.132063 4.720886 3.122094 16 H 3.122094 3.443998 2.959501 4.132063 3.851873 17 P 1.769426 2.398151 2.398151 2.398151 1.769426 6 7 8 9 10 6 H 0.000000 7 H 1.761386 0.000000 8 H 1.761386 1.761386 0.000000 9 C 3.122094 3.122094 3.851873 0.000000 10 H 4.132063 4.132063 4.720886 1.093669 0.000000 11 H 3.443998 2.959501 4.132063 1.093669 1.761386 12 H 2.959501 3.443998 4.132063 1.093669 1.761386 13 C 3.851873 3.122094 3.122094 2.889461 3.122094 14 H 4.132063 3.443998 2.959501 3.851873 4.132063 15 H 4.132063 2.959501 3.443998 3.122094 3.443998 16 H 4.720886 4.132063 4.132063 3.122094 2.959501 17 P 2.398151 2.398151 2.398151 1.769426 2.398151 11 12 13 14 15 11 H 0.000000 12 H 1.761386 0.000000 13 C 3.122094 3.851873 0.000000 14 H 4.132063 4.720886 1.093669 0.000000 15 H 2.959501 4.132063 1.093669 1.761386 0.000000 16 H 3.443998 4.132063 1.093669 1.761386 1.761386 17 P 2.398151 2.398151 1.769426 2.398151 2.398151 16 17 16 H 0.000000 17 P 2.398151 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 1.021579 1.021579 1.021579 2 1 0 1.669085 0.423598 1.669085 3 1 0 1.669085 1.669085 0.423598 4 1 0 0.423598 1.669085 1.669085 5 6 0 -1.021579 -1.021579 1.021579 6 1 0 -1.669085 -0.423598 1.669085 7 1 0 -1.669085 -1.669085 0.423598 8 1 0 -0.423598 -1.669085 1.669085 9 6 0 -1.021579 1.021579 -1.021579 10 1 0 -0.423598 1.669085 -1.669085 11 1 0 -1.669085 0.423598 -1.669085 12 1 0 -1.669085 1.669085 -0.423598 13 6 0 1.021579 -1.021579 -1.021579 14 1 0 1.669085 -1.669085 -0.423598 15 1 0 0.423598 -1.669085 -1.669085 16 1 0 1.669085 -0.423598 -1.669085 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4483478 3.4483478 3.4483478 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 267.4184648554 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= 2.88D-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: "H:\Year 2\Inorganic Computational Lab\3rdyearlab\Project Ionic liquids\P(CH3)4+.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) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822956781 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0055 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 0.025285808 2 1 0.001197192 -0.000691199 -0.002164364 3 1 0.000000000 0.001382398 -0.002164364 4 1 -0.001197192 -0.000691199 -0.002164364 5 6 0.000000000 -0.023839688 -0.008428603 6 1 -0.001197192 0.001810182 0.001373123 7 1 0.000000000 0.002501381 -0.000581882 8 1 0.001197192 0.001810182 0.001373123 9 6 -0.020645776 0.011919844 -0.008428603 10 1 0.002166260 0.000131707 0.001373123 11 1 0.002166260 -0.001250691 -0.000581882 12 1 0.000969068 -0.001941890 0.001373123 13 6 0.020645776 0.011919844 -0.008428603 14 1 -0.000969068 -0.001941890 0.001373123 15 1 -0.002166260 -0.001250691 -0.000581882 16 1 -0.002166260 0.000131707 0.001373123 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025285808 RMS 0.007190182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018792715 RMS 0.004371037 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16259 0.16259 0.16448 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37567 0.41173 0.64821 0.64821 0.64821 RFO step: Lambda=-1.74629601D-03 EMin= 4.60355343D-02 Quartic linear search produced a step of 0.22339. Iteration 1 RMS(Cart)= 0.02496291 RMS(Int)= 0.00013903 Iteration 2 RMS(Cart)= 0.00013171 RMS(Int)= 0.00008699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008699 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R2 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R3 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R4 3.34373 0.01879 0.06457 0.00850 0.07307 3.41680 R5 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R6 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R7 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R8 3.34373 0.01879 0.06457 0.00850 0.07307 3.41680 R9 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R10 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R11 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R12 3.34373 0.01879 0.06457 0.00850 0.07307 3.41680 R13 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R14 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R15 2.06673 0.00049 0.00666 -0.00196 0.00470 2.07144 R16 3.34373 0.01879 0.06457 0.00850 0.07307 3.41680 A1 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A2 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A3 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A4 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A5 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A6 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A7 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A8 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A9 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A10 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A11 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A12 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A13 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A14 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A15 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A16 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A17 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A18 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A19 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A20 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A21 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A22 1.87224 0.00260 -0.00575 0.02114 0.01523 1.88748 A23 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A24 1.94762 -0.00242 0.00547 -0.01967 -0.01436 1.93326 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.018793 0.000450 NO RMS Force 0.004371 0.000300 NO Maximum Displacement 0.073072 0.001800 NO RMS Displacement 0.024863 0.001200 NO Predicted change in Energy=-1.880482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.808094 2 1 0 0.887622 -0.512469 2.196766 3 1 0 0.000000 1.024938 2.196766 4 1 0 -0.887622 -0.512469 2.196766 5 6 0 0.000000 -1.704688 -0.602698 6 1 0 -0.887622 -2.241954 -0.249095 7 1 0 0.000000 -1.729485 -1.698576 8 1 0 0.887622 -2.241954 -0.249095 9 6 0 -1.476303 0.852344 -0.602698 10 1 0 -1.497778 1.889680 -0.249095 11 1 0 -1.497778 0.864743 -1.698576 12 1 0 -2.385400 0.352274 -0.249095 13 6 0 1.476303 0.852344 -0.602698 14 1 0 2.385400 0.352274 -0.249095 15 1 0 1.497778 0.864743 -1.698576 16 1 0 1.497778 1.889680 -0.249095 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096158 0.000000 3 H 1.096158 1.775244 0.000000 4 H 1.096158 1.775244 1.775244 0.000000 5 C 2.952606 3.169583 3.909969 3.169583 0.000000 6 H 3.169583 3.482075 4.176445 2.995556 1.096158 7 H 3.909969 4.176445 4.770800 4.176445 1.096158 8 H 3.169583 2.995556 4.176445 3.482075 1.096158 9 C 2.952606 3.909969 3.169583 3.169583 2.952606 10 H 3.169583 4.176445 2.995556 3.482075 3.909969 11 H 3.909969 4.770800 4.176445 4.176445 3.169583 12 H 3.169583 4.176445 3.482075 2.995556 3.169583 13 C 2.952606 3.169583 3.169583 3.909969 2.952606 14 H 3.169583 2.995556 3.482075 4.176445 3.169583 15 H 3.909969 4.176445 4.176445 4.770800 3.169583 16 H 3.169583 3.482075 2.995556 4.176445 3.909969 17 P 1.808094 2.424104 2.424104 2.424104 1.808094 6 7 8 9 10 6 H 0.000000 7 H 1.775244 0.000000 8 H 1.775244 1.775244 0.000000 9 C 3.169583 3.169583 3.909969 0.000000 10 H 4.176445 4.176445 4.770800 1.096158 0.000000 11 H 3.482075 2.995556 4.176445 1.096158 1.775244 12 H 2.995556 3.482075 4.176445 1.096158 1.775244 13 C 3.909969 3.169583 3.169583 2.952606 3.169583 14 H 4.176445 3.482075 2.995556 3.909969 4.176445 15 H 4.176445 2.995556 3.482075 3.169583 3.482075 16 H 4.770800 4.176445 4.176445 3.169583 2.995556 17 P 2.424104 2.424104 2.424104 1.808094 2.424104 11 12 13 14 15 11 H 0.000000 12 H 1.775244 0.000000 13 C 3.169583 3.909969 0.000000 14 H 4.176445 4.770800 1.096158 0.000000 15 H 2.995556 4.176445 1.096158 1.775244 0.000000 16 H 3.482075 4.176445 1.096158 1.775244 1.775244 17 P 2.424104 2.424104 1.808094 2.424104 2.424104 16 17 16 H 0.000000 17 P 2.424104 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 1.043904 1.043904 1.043904 2 1 0 1.686733 0.431446 1.686733 3 1 0 1.686733 1.686733 0.431446 4 1 0 0.431446 1.686733 1.686733 5 6 0 -1.043904 -1.043904 1.043904 6 1 0 -1.686733 -0.431446 1.686733 7 1 0 -1.686733 -1.686733 0.431446 8 1 0 -0.431446 -1.686733 1.686733 9 6 0 -1.043904 1.043904 -1.043904 10 1 0 -0.431446 1.686733 -1.686733 11 1 0 -1.686733 0.431446 -1.686733 12 1 0 -1.686733 1.686733 -0.431446 13 6 0 1.043904 -1.043904 -1.043904 14 1 0 1.686733 -1.686733 -0.431446 15 1 0 0.431446 -1.686733 -1.686733 16 1 0 1.686733 -0.431446 -1.686733 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3250228 3.3250228 3.3250228 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1391073889 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= 3.32D-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: "H:\Year 2\Inorganic Computational Lab\3rdyearlab\Project Ionic liquids\P(CH3)4+.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) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826618136 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.008305879 2 1 -0.000775819 0.000447919 -0.002105650 3 1 0.000000000 -0.000895838 -0.002105650 4 1 0.000775819 0.000447919 -0.002105650 5 6 0.000000000 -0.007830858 -0.002768626 6 1 0.000775819 0.002134532 0.000279581 7 1 0.000000000 0.001686613 0.001546488 8 1 -0.000775819 0.002134532 0.000279581 9 6 -0.006781722 0.003915429 -0.002768626 10 1 0.001460650 -0.001739145 0.000279581 11 1 0.001460650 -0.000843307 0.001546488 12 1 0.002236469 -0.000395387 0.000279581 13 6 0.006781722 0.003915429 -0.002768626 14 1 -0.002236469 -0.000395387 0.000279581 15 1 -0.001460650 -0.000843307 0.001546488 16 1 -0.001460650 -0.001739145 0.000279581 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008305879 RMS 0.002577375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988929 RMS 0.001173567 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.66D-03 DEPred=-1.88D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9187D-01 Trust test= 1.95D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08394 0.08394 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14015 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.27836 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38327 0.64821 0.64821 0.64821 RFO step: Lambda=-4.74603221D-04 EMin= 4.60355343D-02 Quartic linear search produced a step of 0.23109. Iteration 1 RMS(Cart)= 0.00541093 RMS(Int)= 0.00008589 Iteration 2 RMS(Cart)= 0.00007363 RMS(Int)= 0.00005369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005369 ClnCor: largest displacement from symmetrization is 2.31D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R2 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R3 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R4 3.41680 0.00199 0.01689 -0.00088 0.01601 3.43281 R5 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R6 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R7 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R8 3.41680 0.00199 0.01689 -0.00088 0.01601 3.43281 R9 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R10 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R11 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R12 3.41680 0.00199 0.01689 -0.00088 0.01601 3.43281 R13 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R14 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R15 2.07144 -0.00158 0.00109 -0.00513 -0.00404 2.06740 R16 3.41680 0.00199 0.01689 -0.00088 0.01601 3.43281 A1 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A2 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A3 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A4 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A5 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A6 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A7 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A8 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A9 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A10 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A11 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A12 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A13 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A14 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A15 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A16 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A17 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A18 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A19 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A20 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A21 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A22 1.88748 0.00171 0.00352 0.00941 0.01283 1.90031 A23 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A24 1.93326 -0.00163 -0.00332 -0.00899 -0.01241 1.92085 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.016008 0.001800 NO RMS Displacement 0.005435 0.001200 NO Predicted change in Energy=-3.317169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816565 2 1 0 0.889992 -0.513837 2.191754 3 1 0 0.000000 1.027674 2.191754 4 1 0 -0.889992 -0.513837 2.191754 5 6 0 0.000000 -1.712674 -0.605522 6 1 0 -0.889992 -2.237685 -0.246134 7 1 0 0.000000 -1.723848 -1.699486 8 1 0 0.889992 -2.237685 -0.246134 9 6 0 -1.483219 0.856337 -0.605522 10 1 0 -1.492896 1.889598 -0.246134 11 1 0 -1.492896 0.861924 -1.699486 12 1 0 -2.382888 0.348087 -0.246134 13 6 0 1.483219 0.856337 -0.605522 14 1 0 2.382888 0.348087 -0.246134 15 1 0 1.492896 0.861924 -1.699486 16 1 0 1.492896 1.889598 -0.246134 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094021 0.000000 3 H 1.094021 1.779984 0.000000 4 H 1.094021 1.779984 1.779984 0.000000 5 C 2.966439 3.170812 3.915899 3.170812 0.000000 6 H 3.170812 3.476104 4.171086 2.985792 1.094021 7 H 3.915899 4.171086 4.765776 4.171086 1.094021 8 H 3.170812 2.985792 4.171086 3.476104 1.094021 9 C 2.966439 3.915899 3.170812 3.170812 2.966439 10 H 3.170812 4.171086 2.985792 3.476104 3.915899 11 H 3.915899 4.765776 4.171086 4.171086 3.170812 12 H 3.170812 4.171086 3.476104 2.985792 3.170812 13 C 2.966439 3.170812 3.170812 3.915899 2.966439 14 H 3.170812 2.985792 3.476104 4.171086 3.170812 15 H 3.915899 4.171086 4.171086 4.765776 3.170812 16 H 3.170812 3.476104 2.985792 4.171086 3.915899 17 P 1.816565 2.420723 2.420723 2.420723 1.816565 6 7 8 9 10 6 H 0.000000 7 H 1.779984 0.000000 8 H 1.779984 1.779984 0.000000 9 C 3.170812 3.170812 3.915899 0.000000 10 H 4.171086 4.171086 4.765776 1.094021 0.000000 11 H 3.476104 2.985792 4.171086 1.094021 1.779984 12 H 2.985792 3.476104 4.171086 1.094021 1.779984 13 C 3.915899 3.170812 3.170812 2.966439 3.170812 14 H 4.171086 3.476104 2.985792 3.915899 4.171086 15 H 4.171086 2.985792 3.476104 3.170812 3.476104 16 H 4.765776 4.171086 4.171086 3.170812 2.985792 17 P 2.420723 2.420723 2.420723 1.816565 2.420723 11 12 13 14 15 11 H 0.000000 12 H 1.779984 0.000000 13 C 3.170812 3.915899 0.000000 14 H 4.171086 4.765776 1.094021 0.000000 15 H 2.985792 4.171086 1.094021 1.779984 0.000000 16 H 3.476104 4.171086 1.094021 1.779984 1.779984 17 P 2.420723 2.420723 1.816565 2.420723 2.420723 16 17 16 H 0.000000 17 P 2.420723 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 1.048795 1.048795 1.048795 2 1 0 1.684956 0.426317 1.684956 3 1 0 1.684956 1.684956 0.426317 4 1 0 0.426317 1.684956 1.684956 5 6 0 -1.048795 -1.048795 1.048795 6 1 0 -1.684956 -0.426317 1.684956 7 1 0 -1.684956 -1.684956 0.426317 8 1 0 -0.426317 -1.684956 1.684956 9 6 0 -1.048795 1.048795 -1.048795 10 1 0 -0.426317 1.684956 -1.684956 11 1 0 -1.684956 0.426317 -1.684956 12 1 0 -1.684956 1.684956 -0.426317 13 6 0 1.048795 -1.048795 -1.048795 14 1 0 1.684956 -1.684956 -0.426317 15 1 0 0.426317 -1.684956 -1.684956 16 1 0 1.684956 -0.426317 -1.684956 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3065202 3.3065202 3.3065202 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 262.5711008700 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: "H:\Year 2\Inorganic Computational Lab\3rdyearlab\Project Ionic liquids\P(CH3)4+.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827018610 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 0.000961199 2 1 -0.000278948 0.000161051 -0.000421857 3 1 0.000000000 -0.000322101 -0.000421857 4 1 0.000278948 0.000161051 -0.000421857 5 6 0.000000000 -0.000906228 -0.000320400 6 1 0.000278948 0.000451414 -0.000011221 7 1 0.000000000 0.000290363 0.000444299 8 1 -0.000278948 0.000451414 -0.000011221 9 6 -0.000784816 0.000453114 -0.000320400 10 1 0.000251462 -0.000467283 -0.000011221 11 1 0.000251462 -0.000145182 0.000444299 12 1 0.000530410 0.000015869 -0.000011221 13 6 0.000784816 0.000453114 -0.000320400 14 1 -0.000530410 0.000015869 -0.000011221 15 1 -0.000251462 -0.000145182 0.000444299 16 1 -0.000251462 -0.000467283 -0.000011221 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961199 RMS 0.000372489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447241 RMS 0.000242482 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.00D-04 DEPred=-3.32D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 8.4853D-01 2.1310D-01 Trust test= 1.21D+00 RLast= 7.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08489 0.08489 Eigenvalues --- 0.11734 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.28784 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37477 0.64821 0.64821 0.64821 RFO step: Lambda=-8.56198822D-06 EMin= 4.60355343D-02 Quartic linear search produced a step of 0.14658. Iteration 1 RMS(Cart)= 0.00168667 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R2 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R3 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R4 3.43281 -0.00030 0.00235 -0.00215 0.00019 3.43300 R5 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R6 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R7 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R8 3.43281 -0.00030 0.00235 -0.00215 0.00019 3.43300 R9 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R10 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R11 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R12 3.43281 -0.00030 0.00235 -0.00215 0.00019 3.43300 R13 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R14 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R15 2.06740 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R16 3.43281 -0.00030 0.00235 -0.00215 0.00019 3.43300 A1 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A2 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A3 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A4 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A5 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A6 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A7 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A8 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A9 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A10 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A11 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A12 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A13 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A14 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A15 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A16 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A17 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A18 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A19 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A20 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A21 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A22 1.90031 0.00030 0.00188 0.00031 0.00218 1.90249 A23 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A24 1.92085 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000242 0.000300 YES Maximum Displacement 0.004401 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-1.092724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816667 2 1 0 0.890125 -0.513914 2.189425 3 1 0 0.000000 1.027828 2.189425 4 1 0 -0.890125 -0.513914 2.189425 5 6 0 0.000000 -1.712770 -0.605556 6 1 0 -0.890125 -2.235515 -0.245286 7 1 0 0.000000 -1.721601 -1.698854 8 1 0 0.890125 -2.235515 -0.245286 9 6 0 -1.483302 0.856385 -0.605556 10 1 0 -1.490950 1.888628 -0.245286 11 1 0 -1.490950 0.860800 -1.698854 12 1 0 -2.381075 0.346886 -0.245286 13 6 0 1.483302 0.856385 -0.605556 14 1 0 2.381075 0.346886 -0.245286 15 1 0 1.490950 0.860800 -1.698854 16 1 0 1.490950 1.888628 -0.245286 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093334 0.000000 3 H 1.093334 1.780250 0.000000 4 H 1.093334 1.780250 1.780250 0.000000 5 C 2.966604 3.168832 3.914434 3.168832 0.000000 6 H 3.168832 3.472897 4.167678 2.981900 1.093334 7 H 3.914434 4.167678 4.762150 4.167678 1.093334 8 H 3.168832 2.981900 4.167678 3.472897 1.093334 9 C 2.966604 3.914434 3.168832 3.168832 2.966604 10 H 3.168832 4.167678 2.981900 3.472897 3.914434 11 H 3.914434 4.762150 4.167678 4.167678 3.168832 12 H 3.168832 4.167678 3.472897 2.981900 3.168832 13 C 2.966604 3.168832 3.168832 3.914434 2.966604 14 H 3.168832 2.981900 3.472897 4.167678 3.168832 15 H 3.914434 4.167678 4.167678 4.762150 3.168832 16 H 3.168832 3.472897 2.981900 4.167678 3.914434 17 P 1.816667 2.418680 2.418680 2.418680 1.816667 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780250 0.000000 9 C 3.168832 3.168832 3.914434 0.000000 10 H 4.167678 4.167678 4.762150 1.093334 0.000000 11 H 3.472897 2.981900 4.167678 1.093334 1.780250 12 H 2.981900 3.472897 4.167678 1.093334 1.780250 13 C 3.914434 3.168832 3.168832 2.966604 3.168832 14 H 4.167678 3.472897 2.981900 3.914434 4.167678 15 H 4.167678 2.981900 3.472897 3.168832 3.472897 16 H 4.762150 4.167678 4.167678 3.168832 2.981900 17 P 2.418680 2.418680 2.418680 1.816667 2.418680 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168832 3.914434 0.000000 14 H 4.167678 4.762150 1.093334 0.000000 15 H 2.981900 4.167678 1.093334 1.780250 0.000000 16 H 3.472897 4.167678 1.093334 1.780250 1.780250 17 P 2.418680 2.418680 1.816667 2.418680 2.418680 16 17 16 H 0.000000 17 P 2.418680 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 1.048853 1.048853 1.048853 2 1 0 1.683674 0.424847 1.683674 3 1 0 1.683674 1.683674 0.424847 4 1 0 0.424847 1.683674 1.683674 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683674 -0.424847 1.683674 7 1 0 -1.683674 -1.683674 0.424847 8 1 0 -0.424847 -1.683674 1.683674 9 6 0 -1.048853 1.048853 -1.048853 10 1 0 -0.424847 1.683674 -1.683674 11 1 0 -1.683674 0.424847 -1.683674 12 1 0 -1.683674 1.683674 -0.424847 13 6 0 1.048853 -1.048853 -1.048853 14 1 0 1.683674 -1.683674 -0.424847 15 1 0 0.424847 -1.683674 -1.683674 16 1 0 1.683674 -0.424847 -1.683674 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079907 3.3079907 3.3079907 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 262.6438072087 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: "H:\Year 2\Inorganic Computational Lab\3rdyearlab\Project Ionic liquids\P(CH3)4+.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030212 A.U. after 7 cycles NFock= 7 Conv=0.11D-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 -0.000046434 2 1 -0.000020635 0.000011914 -0.000027258 3 1 0.000000000 -0.000023828 -0.000027258 4 1 0.000020635 0.000011914 -0.000027258 5 6 0.000000000 0.000043779 0.000015478 6 1 0.000020635 0.000029671 -0.000002146 7 1 0.000000000 0.000017757 0.000031551 8 1 -0.000020635 0.000029671 -0.000002146 9 6 0.000037914 -0.000021889 0.000015478 10 1 0.000015378 -0.000032706 -0.000002146 11 1 0.000015378 -0.000008878 0.000031551 12 1 0.000036013 0.000003035 -0.000002146 13 6 -0.000037914 -0.000021889 0.000015478 14 1 -0.000036013 0.000003035 -0.000002146 15 1 -0.000015378 -0.000008878 0.000031551 16 1 -0.000015378 -0.000032706 -0.000002146 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046434 RMS 0.000021852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128210 RMS 0.000032294 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -1.16D-05 DEPred=-1.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4470D-02 Trust test= 1.06D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08506 0.08506 Eigenvalues --- 0.12066 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.26261 Eigenvalues --- 0.36390 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64821 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.64597734D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06443 -0.06443 Iteration 1 RMS(Cart)= 0.00027659 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R2 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R3 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R4 3.43300 -0.00013 0.00001 -0.00050 -0.00048 3.43252 R5 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R6 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R7 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R8 3.43300 -0.00013 0.00001 -0.00050 -0.00048 3.43252 R9 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R10 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R11 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R12 3.43300 -0.00013 0.00001 -0.00050 -0.00048 3.43252 R13 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R14 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R15 2.06610 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R16 3.43300 -0.00013 0.00001 -0.00050 -0.00048 3.43252 A1 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A2 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A3 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A4 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A5 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A6 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A7 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A8 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A9 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A10 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A11 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A12 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A13 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A14 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A15 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A16 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A17 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A18 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A19 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A20 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A21 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A22 1.90249 0.00002 0.00014 -0.00006 0.00008 1.90257 A23 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A24 1.91871 -0.00002 -0.00014 0.00006 -0.00008 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.587537D-07 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) 1.8167 -DE/DX = -0.0001 ! ! 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) 1.8167 -DE/DX = -0.0001 ! ! 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) 1.8167 -DE/DX = -0.0001 ! ! 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) 1.8167 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0045 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.934 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0045 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.934 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.934 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0045 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0045 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.934 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0045 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.934 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.934 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0045 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0045 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.934 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0045 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.934 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.934 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0045 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0045 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.934 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0045 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.934 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.934 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -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) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -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) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816667 2 1 0 0.890125 -0.513914 2.189425 3 1 0 0.000000 1.027828 2.189425 4 1 0 -0.890125 -0.513914 2.189425 5 6 0 0.000000 -1.712770 -0.605556 6 1 0 -0.890125 -2.235515 -0.245286 7 1 0 0.000000 -1.721601 -1.698854 8 1 0 0.890125 -2.235515 -0.245286 9 6 0 -1.483302 0.856385 -0.605556 10 1 0 -1.490950 1.888628 -0.245286 11 1 0 -1.490950 0.860800 -1.698854 12 1 0 -2.381075 0.346886 -0.245286 13 6 0 1.483302 0.856385 -0.605556 14 1 0 2.381075 0.346886 -0.245286 15 1 0 1.490950 0.860800 -1.698854 16 1 0 1.490950 1.888628 -0.245286 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093334 0.000000 3 H 1.093334 1.780250 0.000000 4 H 1.093334 1.780250 1.780250 0.000000 5 C 2.966604 3.168832 3.914434 3.168832 0.000000 6 H 3.168832 3.472897 4.167678 2.981900 1.093334 7 H 3.914434 4.167678 4.762150 4.167678 1.093334 8 H 3.168832 2.981900 4.167678 3.472897 1.093334 9 C 2.966604 3.914434 3.168832 3.168832 2.966604 10 H 3.168832 4.167678 2.981900 3.472897 3.914434 11 H 3.914434 4.762150 4.167678 4.167678 3.168832 12 H 3.168832 4.167678 3.472897 2.981900 3.168832 13 C 2.966604 3.168832 3.168832 3.914434 2.966604 14 H 3.168832 2.981900 3.472897 4.167678 3.168832 15 H 3.914434 4.167678 4.167678 4.762150 3.168832 16 H 3.168832 3.472897 2.981900 4.167678 3.914434 17 P 1.816667 2.418680 2.418680 2.418680 1.816667 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780250 0.000000 9 C 3.168832 3.168832 3.914434 0.000000 10 H 4.167678 4.167678 4.762150 1.093334 0.000000 11 H 3.472897 2.981900 4.167678 1.093334 1.780250 12 H 2.981900 3.472897 4.167678 1.093334 1.780250 13 C 3.914434 3.168832 3.168832 2.966604 3.168832 14 H 4.167678 3.472897 2.981900 3.914434 4.167678 15 H 4.167678 2.981900 3.472897 3.168832 3.472897 16 H 4.762150 4.167678 4.167678 3.168832 2.981900 17 P 2.418680 2.418680 2.418680 1.816667 2.418680 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168832 3.914434 0.000000 14 H 4.167678 4.762150 1.093334 0.000000 15 H 2.981900 4.167678 1.093334 1.780250 0.000000 16 H 3.472897 4.167678 1.093334 1.780250 1.780250 17 P 2.418680 2.418680 1.816667 2.418680 2.418680 16 17 16 H 0.000000 17 P 2.418680 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 1.048853 1.048853 1.048853 2 1 0 1.683674 0.424847 1.683674 3 1 0 1.683674 1.683674 0.424847 4 1 0 0.424847 1.683674 1.683674 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683674 -0.424847 1.683674 7 1 0 -1.683674 -1.683674 0.424847 8 1 0 -0.424847 -1.683674 1.683674 9 6 0 -1.048853 1.048853 -1.048853 10 1 0 -0.424847 1.683674 -1.683674 11 1 0 -1.683674 0.424847 -1.683674 12 1 0 -1.683674 1.683674 -0.424847 13 6 0 1.048853 -1.048853 -1.048853 14 1 0 1.683674 -1.683674 -0.424847 15 1 0 0.424847 -1.683674 -1.683674 16 1 0 1.683674 -0.424847 -1.683674 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079907 3.3079907 3.3079907 ********************************************************************** 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 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10151 -0.05118 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19717 0.19717 0.19717 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46745 0.46745 0.46745 0.47400 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57683 0.57683 0.57683 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71108 0.71606 0.71606 0.71606 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81601 0.81601 0.81601 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 1.75088 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93271 1.93271 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14671 2.14671 2.14671 Alpha virt. eigenvalues -- 2.19085 2.19085 2.19085 2.19387 2.19387 Alpha virt. eigenvalues -- 2.41972 2.47516 2.47516 2.47516 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95809 3.00638 3.00638 Alpha virt. eigenvalues -- 3.00638 3.22455 3.22455 3.22455 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25158 3.25158 3.25158 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 5.135745 0.377503 0.377503 0.377503 -0.032236 -0.001792 2 H 0.377503 0.484070 -0.016369 -0.016369 -0.001792 -0.000137 3 H 0.377503 -0.016369 0.484070 -0.016369 0.001666 0.000006 4 H 0.377503 -0.016369 -0.016369 0.484070 -0.001792 0.000784 5 C -0.032236 -0.001792 0.001666 -0.001792 5.135745 0.377503 6 H -0.001792 -0.000137 0.000006 0.000784 0.377503 0.484070 7 H 0.001666 0.000006 -0.000029 0.000006 0.377503 -0.016369 8 H -0.001792 0.000784 0.000006 -0.000137 0.377503 -0.016369 9 C -0.032236 0.001666 -0.001792 -0.001792 -0.032236 -0.001792 10 H -0.001792 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001792 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000784 -0.001792 0.000784 13 C -0.032236 -0.001792 -0.001792 0.001666 -0.032236 0.001666 14 H -0.001792 0.000784 -0.000137 0.000006 -0.001792 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001792 0.000006 16 H -0.001792 -0.000137 0.000784 0.000006 0.001666 -0.000029 17 P 0.345234 -0.021427 -0.021427 -0.021427 0.345234 -0.021427 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032236 -0.001792 0.001666 -0.001792 2 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001792 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000784 5 C 0.377503 0.377503 -0.032236 0.001666 -0.001792 -0.001792 6 H -0.016369 -0.016369 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484070 -0.016369 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016369 0.484070 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135745 0.377503 0.377503 0.377503 10 H 0.000006 -0.000029 0.377503 0.484070 -0.016369 -0.016369 11 H 0.000784 0.000006 0.377503 -0.016369 0.484070 -0.016369 12 H -0.000137 0.000006 0.377503 -0.016369 -0.016369 0.484070 13 C -0.001792 -0.001792 -0.032236 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021427 -0.021427 0.345234 -0.021427 -0.021427 -0.021427 13 14 15 16 17 1 C -0.032236 -0.001792 0.001666 -0.001792 0.345234 2 H -0.001792 0.000784 0.000006 -0.000137 -0.021427 3 H -0.001792 -0.000137 0.000006 0.000784 -0.021427 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021427 5 C -0.032236 -0.001792 -0.001792 0.001666 0.345234 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021427 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021427 8 H -0.001792 0.000784 -0.000137 0.000006 -0.021427 9 C -0.032236 0.001666 -0.001792 -0.001792 0.345234 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021427 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021427 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021427 13 C 5.135745 0.377503 0.377503 0.377503 0.345234 14 H 0.377503 0.484070 -0.016369 -0.016369 -0.021427 15 H 0.377503 -0.016369 0.484070 -0.016369 -0.021427 16 H 0.377503 -0.016369 -0.016369 0.484070 -0.021427 17 P 0.345234 -0.021427 -0.021427 -0.021427 13.150779 Mulliken charges: 1 1 C -0.511025 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.511025 6 H 0.193224 7 H 0.193224 8 H 0.193224 9 C -0.511025 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.511025 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068647 5 C 0.068647 9 C 0.068647 13 C 0.068647 17 P 0.725413 Electronic spatial extent (au): = 603.2686 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= -31.2618 YY= -31.2618 ZZ= -31.2618 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= 1.9923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9108 YYYY= -246.9108 ZZZZ= -246.9108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4088 XXZZ= -74.4088 YYZZ= -74.4088 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626438072087D+02 E-N=-1.693503317882D+03 KE= 4.978518521914D+02 Symmetry A KE= 2.853337262857D+02 Symmetry B1 KE= 7.083937530189D+01 Symmetry B2 KE= 7.083937530189D+01 Symmetry B3 KE= 7.083937530189D+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: P(CH3)4+ Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25531 2 C 1 S Val( 2S) 1.20603 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00829 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28195 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28195 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28195 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70113 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37133 19 H 2 py Ryd( 2p) 0.00014 2.35302 20 H 2 pz Ryd( 2p) 0.00017 2.37133 21 H 3 S Val( 1S) 0.70113 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37133 24 H 3 py Ryd( 2p) 0.00017 2.37133 25 H 3 pz Ryd( 2p) 0.00014 2.35302 26 H 4 S Val( 1S) 0.70113 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.35302 29 H 4 py Ryd( 2p) 0.00017 2.37133 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) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28195 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28195 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28195 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70113 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37133 49 H 6 py Ryd( 2p) 0.00014 2.35302 50 H 6 pz Ryd( 2p) 0.00017 2.37133 51 H 7 S Val( 1S) 0.70113 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49628 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 2.35302 56 H 8 S Val( 1S) 0.70113 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35302 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) 1.20603 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00829 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28195 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28195 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28195 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70113 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35302 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) 0.70113 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37133 84 H 11 py Ryd( 2p) 0.00014 2.35302 85 H 11 pz Ryd( 2p) 0.00017 2.37133 86 H 12 S Val( 1S) 0.70113 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49628 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 2.35302 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20603 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00829 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28195 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28195 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28195 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70113 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37133 109 H 14 py Ryd( 2p) 0.00017 2.37133 110 H 14 pz Ryd( 2p) 0.00014 2.35302 111 H 15 S Val( 1S) 0.70113 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00014 2.35302 114 H 15 py Ryd( 2p) 0.00017 2.37133 115 H 15 pz Ryd( 2p) 0.00017 2.37133 116 H 16 S Val( 1S) 0.70113 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37133 119 H 16 py Ryd( 2p) 0.00014 2.35302 120 H 16 pz Ryd( 2p) 0.00017 2.37133 121 P 17 S Cor( 1S) 2.00000 -76.49194 122 P 17 S Cor( 2S) 1.99865 -7.46640 123 P 17 S Val( 3S) 1.03718 -0.56900 124 P 17 S Ryd( 4S) 0.00204 0.50111 125 P 17 S Ryd( 5S) 0.00000 3.25233 126 P 17 px Cor( 2p) 1.99983 -4.96022 127 P 17 px Val( 3p) 0.75047 -0.24750 128 P 17 px Ryd( 4p) 0.00056 0.22888 129 P 17 py Cor( 2p) 1.99983 -4.96022 130 P 17 py Val( 3p) 0.75047 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22888 132 P 17 pz Cor( 2p) 1.99983 -4.96022 133 P 17 pz Val( 3p) 0.75047 -0.24750 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.01133 0.87814 136 P 17 dxz Ryd( 3d) 0.01133 0.87814 137 P 17 dyz Ryd( 3d) 0.01133 0.87814 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65121 139 P 17 dz2 Ryd( 3d) 0.00448 0.65121 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 -1.06013 1.99942 5.05189 0.00882 7.06013 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 -1.06013 1.99942 5.05189 0.00882 7.06013 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 -1.06013 1.99942 5.05189 0.00882 7.06013 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 -1.06013 1.99942 5.05189 0.00882 7.06013 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 1.66663 9.99814 3.28859 0.04665 13.33337 ======================================================================= * 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 0.22643 ( 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 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 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. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 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. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 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. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 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. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 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 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -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 0.4806 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( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)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%)d50.81( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 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( 2.76%) 0.0000 -0.0233 0.7795 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 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -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 0.4806 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( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)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%)d50.81( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.94( 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( 2.76%) 0.0000 -0.0233 0.7795 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 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 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 0.4806 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( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)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%)d50.81( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 -0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 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( 2.76%) 0.0000 -0.0233 0.7795 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 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 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 0.4806 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( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)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%)d50.81( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.0988 0.1668 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 0.0988 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.1668 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 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 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 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 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 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 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 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 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 /137. BD*( 1) C 13 - H 15 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 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 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 /124. BD*( 1) C 1 - H 2 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 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 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 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78602 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78602 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78602 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78602 127(g),131(g),135(g),126(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 -76.49193 22. CR ( 2) P 17 1.99865 -7.46615 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 0.96547 27. RY*( 2) C 1 0.00094 0.65367 28. RY*( 3) C 1 0.00094 0.65367 29. RY*( 4) C 1 0.00016 0.83859 30. RY*( 5) C 1 0.00001 4.05523 31. RY*( 6) C 1 0.00001 2.03299 32. RY*( 7) C 1 0.00001 2.04846 33. RY*( 8) C 1 0.00001 2.05964 34. RY*( 9) C 1 0.00001 1.74773 35. RY*( 10) C 1 0.00001 1.74769 36. RY*( 1) H 2 0.00059 0.56842 37. RY*( 2) H 2 0.00007 2.06287 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81558 40. RY*( 1) H 3 0.00059 0.56842 41. RY*( 2) H 3 0.00007 2.06287 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81558 44. RY*( 1) H 4 0.00059 0.56842 45. RY*( 2) H 4 0.00007 2.06287 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81558 48. RY*( 1) C 5 0.00114 0.96547 49. RY*( 2) C 5 0.00094 0.65367 50. RY*( 3) C 5 0.00094 0.65367 51. RY*( 4) C 5 0.00016 0.83859 52. RY*( 5) C 5 0.00001 4.05523 53. RY*( 6) C 5 0.00001 2.03299 54. RY*( 7) C 5 0.00001 2.04846 55. RY*( 8) C 5 0.00001 2.05964 56. RY*( 9) C 5 0.00001 1.74773 57. RY*( 10) C 5 0.00001 1.74769 58. RY*( 1) H 6 0.00059 0.56842 59. RY*( 2) H 6 0.00007 2.06287 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81558 62. RY*( 1) H 7 0.00059 0.56842 63. RY*( 2) H 7 0.00007 2.06287 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81558 66. RY*( 1) H 8 0.00059 0.56842 67. RY*( 2) H 8 0.00007 2.06287 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81558 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65367 72. RY*( 3) C 9 0.00094 0.65367 73. RY*( 4) C 9 0.00016 0.83859 74. RY*( 5) C 9 0.00001 4.05523 75. RY*( 6) C 9 0.00001 2.03299 76. RY*( 7) C 9 0.00001 2.04846 77. RY*( 8) C 9 0.00001 2.05964 78. RY*( 9) C 9 0.00001 1.74773 79. RY*( 10) C 9 0.00001 1.74769 80. RY*( 1) H 10 0.00059 0.56842 81. RY*( 2) H 10 0.00007 2.06287 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81558 84. RY*( 1) H 11 0.00059 0.56842 85. RY*( 2) H 11 0.00007 2.06287 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81558 88. RY*( 1) H 12 0.00059 0.56842 89. RY*( 2) H 12 0.00007 2.06287 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81558 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65367 94. RY*( 3) C 13 0.00094 0.65367 95. RY*( 4) C 13 0.00016 0.83859 96. RY*( 5) C 13 0.00001 4.05523 97. RY*( 6) C 13 0.00001 2.03299 98. RY*( 7) C 13 0.00001 2.04846 99. RY*( 8) C 13 0.00001 2.05964 100. RY*( 9) C 13 0.00001 1.74773 101. RY*( 10) C 13 0.00001 1.74769 102. RY*( 1) H 14 0.00059 0.56842 103. RY*( 2) H 14 0.00007 2.06287 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81558 106. RY*( 1) H 15 0.00059 0.56842 107. RY*( 2) H 15 0.00007 2.06287 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81558 110. RY*( 1) H 16 0.00059 0.56842 111. RY*( 2) H 16 0.00007 2.06287 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81558 114. RY*( 1) P 17 0.00546 0.85482 115. RY*( 2) P 17 0.00546 0.85482 116. RY*( 3) P 17 0.00546 0.85482 117. RY*( 4) P 17 0.00448 0.65121 118. RY*( 5) P 17 0.00448 0.65121 119. RY*( 6) P 17 0.00204 0.50084 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22989 122. RY*( 9) P 17 0.00048 0.22989 123. RY*( 10) P 17 0.00000 3.25233 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03208 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03208 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03208 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03208 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| BY1517|21-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=nbo geom=connect ivity integral=grid=ultrafine||P(CH3)4+||1,1|C,-0.000000001,0.00000000 37,1.8166667808|H,0.8901251155,-0.5139139719,2.1894252137|H,-0.0000000 009,1.0278279559,2.1894252112|H,-0.8901251183,-0.5139139715,2.18942521 27|C,-0.0000000001,-1.7127698642,-0.6055555891|H,-0.8901251174,-2.2355 145419,-0.2452856564|H,0.0000000005,-1.7216005681,-1.6988538857|H,0.89 01251164,-2.2355145424,-0.2452856555|C,-1.4833022132,0.8563849334,-0.6 055555932|H,-1.4909498258,1.8886282368,-0.245285662|H,-1.4909498253,0. 8608002833,-1.6988538898|H,-2.3810749431,0.3468863095,-0.2452856606|C, 1.4833022143,0.8563849326,-0.6055555915|H,2.3810749436,0.3468863082,-0 .2452856579|H,1.4909498277,0.8608002825,-1.6988538881|H,1.4909498271,1 .888628236,-0.2452856604|P,0.,0.0000000014,0.0000000018||Version=EM64W -G09RevD.01|State=1-A1|HF=-500.8270302|RMSD=1.140e-009|RMSF=2.185e-005 |Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SG D(H2)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 14:11:45 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 2\Inorganic Computational Lab\3rdyearlab\Project Ionic liquids\P(CH3)4+.chk" -------- P(CH3)4+ -------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.000000001,0.0000000037,1.8166667808 H,0,0.8901251155,-0.5139139719,2.1894252137 H,0,-0.0000000009,1.0278279559,2.1894252112 H,0,-0.8901251183,-0.5139139715,2.1894252127 C,0,-0.0000000001,-1.7127698642,-0.6055555891 H,0,-0.8901251174,-2.2355145419,-0.2452856564 H,0,0.0000000005,-1.7216005681,-1.6988538857 H,0,0.8901251164,-2.2355145424,-0.2452856555 C,0,-1.4833022132,0.8563849334,-0.6055555932 H,0,-1.4909498258,1.8886282368,-0.245285662 H,0,-1.4909498253,0.8608002833,-1.6988538898 H,0,-2.3810749431,0.3468863095,-0.2452856606 C,0,1.4833022143,0.8563849326,-0.6055555915 H,0,2.3810749436,0.3468863082,-0.2452856579 H,0,1.4909498277,0.8608002825,-1.6988538881 H,0,1.4909498271,1.888628236,-0.2452856604 P,0,0.,0.0000000014,0.0000000018 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) 1.8167 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) 1.8167 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) 1.8167 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) 1.8167 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0045 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0045 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.934 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0045 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.934 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.934 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0045 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0045 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.934 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0045 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.934 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.934 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0045 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0045 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.934 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0045 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.934 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.934 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0045 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0045 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.934 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0045 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.934 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.934 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 180.0 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) 60.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 60.0 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) 180.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816667 2 1 0 0.890125 -0.513914 2.189425 3 1 0 0.000000 1.027828 2.189425 4 1 0 -0.890125 -0.513914 2.189425 5 6 0 0.000000 -1.712770 -0.605556 6 1 0 -0.890125 -2.235515 -0.245286 7 1 0 0.000000 -1.721601 -1.698854 8 1 0 0.890125 -2.235515 -0.245286 9 6 0 -1.483302 0.856385 -0.605556 10 1 0 -1.490950 1.888628 -0.245286 11 1 0 -1.490950 0.860800 -1.698854 12 1 0 -2.381075 0.346886 -0.245286 13 6 0 1.483302 0.856385 -0.605556 14 1 0 2.381075 0.346886 -0.245286 15 1 0 1.490950 0.860800 -1.698854 16 1 0 1.490950 1.888628 -0.245286 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093334 0.000000 3 H 1.093334 1.780250 0.000000 4 H 1.093334 1.780250 1.780250 0.000000 5 C 2.966604 3.168832 3.914434 3.168832 0.000000 6 H 3.168832 3.472897 4.167678 2.981900 1.093334 7 H 3.914434 4.167678 4.762150 4.167678 1.093334 8 H 3.168832 2.981900 4.167678 3.472897 1.093334 9 C 2.966604 3.914434 3.168832 3.168832 2.966604 10 H 3.168832 4.167678 2.981900 3.472897 3.914434 11 H 3.914434 4.762150 4.167678 4.167678 3.168832 12 H 3.168832 4.167678 3.472897 2.981900 3.168832 13 C 2.966604 3.168832 3.168832 3.914434 2.966604 14 H 3.168832 2.981900 3.472897 4.167678 3.168832 15 H 3.914434 4.167678 4.167678 4.762150 3.168832 16 H 3.168832 3.472897 2.981900 4.167678 3.914434 17 P 1.816667 2.418680 2.418680 2.418680 1.816667 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780250 0.000000 9 C 3.168832 3.168832 3.914434 0.000000 10 H 4.167678 4.167678 4.762150 1.093334 0.000000 11 H 3.472897 2.981900 4.167678 1.093334 1.780250 12 H 2.981900 3.472897 4.167678 1.093334 1.780250 13 C 3.914434 3.168832 3.168832 2.966604 3.168832 14 H 4.167678 3.472897 2.981900 3.914434 4.167678 15 H 4.167678 2.981900 3.472897 3.168832 3.472897 16 H 4.762150 4.167678 4.167678 3.168832 2.981900 17 P 2.418680 2.418680 2.418680 1.816667 2.418680 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168832 3.914434 0.000000 14 H 4.167678 4.762150 1.093334 0.000000 15 H 2.981900 4.167678 1.093334 1.780250 0.000000 16 H 3.472897 4.167678 1.093334 1.780250 1.780250 17 P 2.418680 2.418680 1.816667 2.418680 2.418680 16 17 16 H 0.000000 17 P 2.418680 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 1.048853 1.048853 1.048853 2 1 0 1.683674 0.424847 1.683674 3 1 0 1.683674 1.683674 0.424847 4 1 0 0.424847 1.683674 1.683674 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683674 -0.424847 1.683674 7 1 0 -1.683674 -1.683674 0.424847 8 1 0 -0.424847 -1.683674 1.683674 9 6 0 -1.048853 1.048853 -1.048853 10 1 0 -0.424847 1.683674 -1.683674 11 1 0 -1.683674 0.424847 -1.683674 12 1 0 -1.683674 1.683674 -0.424847 13 6 0 1.048853 -1.048853 -1.048853 14 1 0 1.683674 -1.683674 -0.424847 15 1 0 0.424847 -1.683674 -1.683674 16 1 0 1.683674 -0.424847 -1.683674 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079907 3.3079907 3.3079907 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 262.6438072087 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: "H:\Year 2\Inorganic Computational Lab\3rdyearlab\Project Ionic liquids\P(CH3)4+.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030212 A.U. after 1 cycles NFock= 1 Conv=0.13D-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 0.10537919D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-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= 4.74D-04 4.42D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.38D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.58D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 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 -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10151 -0.05118 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19717 0.19717 0.19717 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46745 0.46745 0.46745 0.47400 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57683 0.57683 0.57683 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71108 0.71606 0.71606 0.71606 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81601 0.81601 0.81601 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 1.75088 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93271 1.93271 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14671 2.14671 2.14671 Alpha virt. eigenvalues -- 2.19085 2.19085 2.19085 2.19387 2.19387 Alpha virt. eigenvalues -- 2.41972 2.47516 2.47516 2.47516 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95809 3.00638 3.00638 Alpha virt. eigenvalues -- 3.00638 3.22455 3.22455 3.22455 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25158 3.25158 3.25158 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 5.135745 0.377503 0.377503 0.377503 -0.032236 -0.001792 2 H 0.377503 0.484070 -0.016369 -0.016369 -0.001792 -0.000137 3 H 0.377503 -0.016369 0.484070 -0.016369 0.001666 0.000006 4 H 0.377503 -0.016369 -0.016369 0.484070 -0.001792 0.000784 5 C -0.032236 -0.001792 0.001666 -0.001792 5.135745 0.377503 6 H -0.001792 -0.000137 0.000006 0.000784 0.377503 0.484070 7 H 0.001666 0.000006 -0.000029 0.000006 0.377503 -0.016369 8 H -0.001792 0.000784 0.000006 -0.000137 0.377503 -0.016369 9 C -0.032236 0.001666 -0.001792 -0.001792 -0.032236 -0.001792 10 H -0.001792 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001792 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000784 -0.001792 0.000784 13 C -0.032236 -0.001792 -0.001792 0.001666 -0.032236 0.001666 14 H -0.001792 0.000784 -0.000137 0.000006 -0.001792 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001792 0.000006 16 H -0.001792 -0.000137 0.000784 0.000006 0.001666 -0.000029 17 P 0.345234 -0.021427 -0.021427 -0.021427 0.345234 -0.021427 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032236 -0.001792 0.001666 -0.001792 2 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001792 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000784 5 C 0.377503 0.377503 -0.032236 0.001666 -0.001792 -0.001792 6 H -0.016369 -0.016369 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484070 -0.016369 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016369 0.484070 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135745 0.377503 0.377503 0.377503 10 H 0.000006 -0.000029 0.377503 0.484070 -0.016369 -0.016369 11 H 0.000784 0.000006 0.377503 -0.016369 0.484070 -0.016369 12 H -0.000137 0.000006 0.377503 -0.016369 -0.016369 0.484070 13 C -0.001792 -0.001792 -0.032236 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021427 -0.021427 0.345234 -0.021427 -0.021427 -0.021427 13 14 15 16 17 1 C -0.032236 -0.001792 0.001666 -0.001792 0.345234 2 H -0.001792 0.000784 0.000006 -0.000137 -0.021427 3 H -0.001792 -0.000137 0.000006 0.000784 -0.021427 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021427 5 C -0.032236 -0.001792 -0.001792 0.001666 0.345234 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021427 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021427 8 H -0.001792 0.000784 -0.000137 0.000006 -0.021427 9 C -0.032236 0.001666 -0.001792 -0.001792 0.345234 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021427 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021427 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021427 13 C 5.135745 0.377503 0.377503 0.377503 0.345234 14 H 0.377503 0.484070 -0.016369 -0.016369 -0.021427 15 H 0.377503 -0.016369 0.484070 -0.016369 -0.021427 16 H 0.377503 -0.016369 -0.016369 0.484070 -0.021427 17 P 0.345234 -0.021427 -0.021427 -0.021427 13.150779 Mulliken charges: 1 1 C -0.511025 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.511025 6 H 0.193224 7 H 0.193224 8 H 0.193224 9 C -0.511025 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.511025 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068647 5 C 0.068647 9 C 0.068647 13 C 0.068647 17 P 0.725413 APT charges: 1 1 C -0.269509 2 H 0.068787 3 H 0.068787 4 H 0.068787 5 C -0.269509 6 H 0.068787 7 H 0.068787 8 H 0.068787 9 C -0.269509 10 H 0.068787 11 H 0.068787 12 H 0.068787 13 C -0.269509 14 H 0.068787 15 H 0.068787 16 H 0.068787 17 P 1.252594 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063148 5 C -0.063148 9 C -0.063148 13 C -0.063148 17 P 1.252594 Electronic spatial extent (au): = 603.2686 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= -31.2618 YY= -31.2618 ZZ= -31.2618 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= 1.9923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9108 YYYY= -246.9108 ZZZZ= -246.9108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4088 XXZZ= -74.4088 YYZZ= -74.4088 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626438072087D+02 E-N=-1.693503317821D+03 KE= 4.978518521956D+02 Symmetry A KE= 2.853337262770D+02 Symmetry B1 KE= 7.083937530620D+01 Symmetry B2 KE= 7.083937530620D+01 Symmetry B3 KE= 7.083937530620D+01 Exact polarizability: 60.536 0.000 60.536 0.000 0.000 60.536 Approx polarizability: 83.312 0.000 83.312 0.000 0.000 83.312 ******************************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: P(CH3)4+ Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25531 2 C 1 S Val( 2S) 1.20603 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00829 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28195 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28195 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28195 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70113 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37133 19 H 2 py Ryd( 2p) 0.00014 2.35302 20 H 2 pz Ryd( 2p) 0.00017 2.37133 21 H 3 S Val( 1S) 0.70113 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37133 24 H 3 py Ryd( 2p) 0.00017 2.37133 25 H 3 pz Ryd( 2p) 0.00014 2.35302 26 H 4 S Val( 1S) 0.70113 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.35302 29 H 4 py Ryd( 2p) 0.00017 2.37133 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) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28195 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28195 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28195 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70113 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37133 49 H 6 py Ryd( 2p) 0.00014 2.35302 50 H 6 pz Ryd( 2p) 0.00017 2.37133 51 H 7 S Val( 1S) 0.70113 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49628 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 2.35302 56 H 8 S Val( 1S) 0.70113 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35302 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) 1.20603 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00829 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28195 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28195 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28195 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70113 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35302 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) 0.70113 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37133 84 H 11 py Ryd( 2p) 0.00014 2.35302 85 H 11 pz Ryd( 2p) 0.00017 2.37133 86 H 12 S Val( 1S) 0.70113 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49628 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 2.35302 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20603 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00829 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28195 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28195 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28195 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70113 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37133 109 H 14 py Ryd( 2p) 0.00017 2.37133 110 H 14 pz Ryd( 2p) 0.00014 2.35302 111 H 15 S Val( 1S) 0.70113 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00014 2.35302 114 H 15 py Ryd( 2p) 0.00017 2.37133 115 H 15 pz Ryd( 2p) 0.00017 2.37133 116 H 16 S Val( 1S) 0.70113 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37133 119 H 16 py Ryd( 2p) 0.00014 2.35302 120 H 16 pz Ryd( 2p) 0.00017 2.37133 121 P 17 S Cor( 1S) 2.00000 -76.49194 122 P 17 S Cor( 2S) 1.99865 -7.46640 123 P 17 S Val( 3S) 1.03718 -0.56900 124 P 17 S Ryd( 4S) 0.00204 0.50111 125 P 17 S Ryd( 5S) 0.00000 3.25233 126 P 17 px Cor( 2p) 1.99983 -4.96022 127 P 17 px Val( 3p) 0.75047 -0.24750 128 P 17 px Ryd( 4p) 0.00056 0.22888 129 P 17 py Cor( 2p) 1.99983 -4.96022 130 P 17 py Val( 3p) 0.75047 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22888 132 P 17 pz Cor( 2p) 1.99983 -4.96022 133 P 17 pz Val( 3p) 0.75047 -0.24750 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.01133 0.87814 136 P 17 dxz Ryd( 3d) 0.01133 0.87814 137 P 17 dyz Ryd( 3d) 0.01133 0.87814 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65121 139 P 17 dz2 Ryd( 3d) 0.00448 0.65121 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 -1.06013 1.99942 5.05189 0.00882 7.06013 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 -1.06013 1.99942 5.05189 0.00882 7.06013 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 -1.06013 1.99942 5.05189 0.00882 7.06013 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 -1.06013 1.99942 5.05189 0.00882 7.06013 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 1.66663 9.99814 3.28859 0.04665 13.33337 ======================================================================= * 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 0.22643 ( 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 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 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. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 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. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 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. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 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. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 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 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -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 0.4806 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( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)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%)d50.81( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 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( 2.76%) 0.0000 -0.0233 0.7795 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 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -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 0.4806 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( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)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%)d50.81( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.94( 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( 2.76%) 0.0000 -0.0233 0.7795 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 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 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 0.4806 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( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)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%)d50.81( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 -0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 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( 2.76%) 0.0000 -0.0233 0.7795 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 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 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 0.4806 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( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)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%)d50.81( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.0988 0.1668 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 0.0988 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.1668 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 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 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 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 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 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 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 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 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 /137. BD*( 1) C 13 - H 15 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 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 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 /124. BD*( 1) C 1 - H 2 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 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 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 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78602 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78602 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78602 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78602 127(g),131(g),135(g),126(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 -76.49193 22. CR ( 2) P 17 1.99865 -7.46615 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 0.96547 27. RY*( 2) C 1 0.00094 0.65367 28. RY*( 3) C 1 0.00094 0.65367 29. RY*( 4) C 1 0.00016 0.83859 30. RY*( 5) C 1 0.00001 4.05523 31. RY*( 6) C 1 0.00001 2.03299 32. RY*( 7) C 1 0.00001 2.04846 33. RY*( 8) C 1 0.00001 2.05964 34. RY*( 9) C 1 0.00001 1.74773 35. RY*( 10) C 1 0.00001 1.74769 36. RY*( 1) H 2 0.00059 0.56842 37. RY*( 2) H 2 0.00007 2.06287 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81558 40. RY*( 1) H 3 0.00059 0.56842 41. RY*( 2) H 3 0.00007 2.06287 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81558 44. RY*( 1) H 4 0.00059 0.56842 45. RY*( 2) H 4 0.00007 2.06287 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81558 48. RY*( 1) C 5 0.00114 0.96547 49. RY*( 2) C 5 0.00094 0.65367 50. RY*( 3) C 5 0.00094 0.65367 51. RY*( 4) C 5 0.00016 0.83859 52. RY*( 5) C 5 0.00001 4.05523 53. RY*( 6) C 5 0.00001 2.03299 54. RY*( 7) C 5 0.00001 2.04846 55. RY*( 8) C 5 0.00001 2.05964 56. RY*( 9) C 5 0.00001 1.74773 57. RY*( 10) C 5 0.00001 1.74769 58. RY*( 1) H 6 0.00059 0.56842 59. RY*( 2) H 6 0.00007 2.06287 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81558 62. RY*( 1) H 7 0.00059 0.56842 63. RY*( 2) H 7 0.00007 2.06287 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81558 66. RY*( 1) H 8 0.00059 0.56842 67. RY*( 2) H 8 0.00007 2.06287 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81558 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65367 72. RY*( 3) C 9 0.00094 0.65367 73. RY*( 4) C 9 0.00016 0.83859 74. RY*( 5) C 9 0.00001 4.05523 75. RY*( 6) C 9 0.00001 2.03299 76. RY*( 7) C 9 0.00001 2.04846 77. RY*( 8) C 9 0.00001 2.05964 78. RY*( 9) C 9 0.00001 1.74773 79. RY*( 10) C 9 0.00001 1.74769 80. RY*( 1) H 10 0.00059 0.56842 81. RY*( 2) H 10 0.00007 2.06287 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81558 84. RY*( 1) H 11 0.00059 0.56842 85. RY*( 2) H 11 0.00007 2.06287 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81558 88. RY*( 1) H 12 0.00059 0.56842 89. RY*( 2) H 12 0.00007 2.06287 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81558 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65367 94. RY*( 3) C 13 0.00094 0.65367 95. RY*( 4) C 13 0.00016 0.83859 96. RY*( 5) C 13 0.00001 4.05523 97. RY*( 6) C 13 0.00001 2.03299 98. RY*( 7) C 13 0.00001 2.04846 99. RY*( 8) C 13 0.00001 2.05964 100. RY*( 9) C 13 0.00001 1.74773 101. RY*( 10) C 13 0.00001 1.74769 102. RY*( 1) H 14 0.00059 0.56842 103. RY*( 2) H 14 0.00007 2.06287 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81558 106. RY*( 1) H 15 0.00059 0.56842 107. RY*( 2) H 15 0.00007 2.06287 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81558 110. RY*( 1) H 16 0.00059 0.56842 111. RY*( 2) H 16 0.00007 2.06287 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81558 114. RY*( 1) P 17 0.00546 0.85482 115. RY*( 2) P 17 0.00546 0.85482 116. RY*( 3) P 17 0.00546 0.85482 117. RY*( 4) P 17 0.00448 0.65121 118. RY*( 5) P 17 0.00448 0.65121 119. RY*( 6) P 17 0.00204 0.50084 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22989 122. RY*( 9) P 17 0.00048 0.22989 123. RY*( 10) P 17 0.00000 3.25233 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03208 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03208 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03208 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03208 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 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 --- 0.0018 0.0022 0.0029 26.3168 26.3168 26.3169 Low frequencies --- 160.9764 195.4756 195.4756 Diagonal vibrational polarizability: 3.5280064 3.5280064 3.5280064 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 -- 160.9764 195.4755 195.4755 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0231 0.0231 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 0.00 0.01 0.01 -0.02 0.01 2 1 0.20 0.00 -0.20 -0.30 0.00 0.30 0.02 -0.04 -0.01 3 1 -0.20 0.20 0.00 0.28 -0.29 0.02 0.00 -0.01 0.02 4 1 0.00 -0.20 0.20 -0.02 0.28 -0.28 0.02 -0.03 0.03 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 6 1 -0.20 0.00 -0.20 -0.02 -0.04 -0.02 -0.30 0.00 -0.30 7 1 0.20 -0.20 0.00 0.04 -0.04 -0.02 0.28 -0.28 -0.02 8 1 0.00 0.20 0.20 0.02 0.00 0.00 -0.02 0.28 0.28 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 0.01 10 1 0.00 -0.20 -0.20 -0.02 -0.28 -0.28 0.02 0.04 0.03 11 1 -0.20 0.00 0.20 -0.30 0.00 0.30 0.02 0.04 -0.02 12 1 0.20 0.20 0.00 0.28 0.28 0.02 0.00 0.00 0.02 13 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 14 1 -0.20 -0.20 0.00 0.03 0.03 -0.02 0.28 0.28 -0.02 15 1 0.00 0.20 -0.20 0.02 0.01 -0.01 -0.02 -0.28 0.28 16 1 0.20 0.00 0.20 -0.01 0.04 -0.02 -0.30 0.00 -0.30 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 195.4755 223.1413 223.1413 Red. masses -- 1.0255 2.3419 2.3419 Frc consts -- 0.0231 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.18 0.00 -0.18 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.21 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.19 0.00 0.19 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.22 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 16 1 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.1254 271.1254 271.1254 Red. masses -- 2.4780 2.4780 2.4780 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7695 1.7695 1.7695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.05 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.14 -0.05 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.00 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 0.10 0.03 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.04 -0.14 -0.04 -0.31 0.14 0.04 11 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 12 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.05 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 14 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 15 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 16 1 0.01 0.25 0.00 -0.18 0.01 -0.18 0.10 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.0618 755.9262 755.9262 Red. masses -- 3.9113 3.5928 3.5928 Frc consts -- 0.8690 1.2096 1.2096 IR Inten -- 0.0000 4.2827 4.2827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 -0.01 -0.07 0.18 0.19 0.18 2 1 -0.14 -0.14 -0.14 -0.19 -0.25 -0.19 0.15 0.13 0.15 3 1 -0.14 -0.14 -0.14 0.08 -0.03 0.06 0.22 0.18 0.21 4 1 -0.14 -0.14 -0.14 0.05 -0.04 0.07 0.22 0.19 0.22 5 6 0.15 0.15 -0.15 -0.13 -0.07 0.11 0.01 0.03 -0.08 6 1 0.14 0.14 -0.14 -0.19 -0.27 0.24 0.14 0.10 -0.02 7 1 0.14 0.14 -0.14 -0.04 -0.15 0.09 -0.08 -0.11 0.16 8 1 0.14 0.14 -0.14 0.04 -0.04 -0.02 0.19 0.19 -0.10 9 6 0.15 -0.15 0.15 0.17 -0.13 0.17 0.09 -0.14 0.09 10 1 0.14 -0.14 0.14 0.09 -0.15 0.08 0.20 -0.13 0.22 11 1 0.14 -0.14 0.14 0.24 -0.28 0.24 -0.01 0.07 -0.01 12 1 0.14 -0.14 0.14 0.09 -0.15 0.10 0.21 -0.12 0.19 13 6 -0.15 0.15 0.15 0.10 -0.07 -0.13 -0.07 0.02 0.01 14 1 -0.14 0.14 0.14 -0.03 -0.03 0.05 -0.08 0.18 0.17 15 1 -0.14 0.14 0.14 0.08 -0.14 -0.03 0.17 -0.12 -0.09 16 1 -0.14 0.14 0.14 0.24 -0.26 -0.19 -0.02 0.10 0.14 17 15 0.00 0.00 0.00 -0.04 0.17 -0.05 -0.12 -0.06 -0.11 13 14 15 T2 T1 T1 Frequencies -- 755.9262 823.8523 823.8523 Red. masses -- 3.5928 1.1711 1.1711 Frc consts -- 1.2096 0.4683 0.4683 IR Inten -- 4.2827 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.04 0.01 0.02 0.02 -0.06 0.04 2 1 0.06 -0.01 -0.07 0.03 -0.06 -0.11 0.23 0.33 0.20 3 1 -0.10 -0.16 -0.19 -0.03 -0.15 -0.13 -0.23 -0.03 -0.20 4 1 0.18 0.15 0.09 0.20 0.15 0.11 -0.14 0.03 -0.20 5 6 0.14 0.18 -0.14 0.04 -0.06 -0.02 -0.02 -0.01 -0.04 6 1 0.06 0.02 -0.07 0.20 0.33 -0.23 0.11 0.06 0.03 7 1 0.23 0.17 -0.22 -0.20 0.03 0.13 -0.11 -0.15 0.20 8 1 0.21 0.16 -0.23 -0.20 -0.03 0.23 0.13 0.15 -0.03 9 6 -0.03 0.00 0.04 -0.04 -0.01 0.02 0.02 0.06 0.04 10 1 0.18 -0.16 0.09 0.20 -0.15 0.11 -0.13 -0.03 -0.20 11 1 0.07 -0.01 -0.06 0.03 0.06 -0.11 0.23 -0.33 0.20 12 1 -0.10 0.16 -0.19 -0.03 0.15 -0.14 -0.23 0.03 -0.20 13 6 0.15 -0.18 -0.14 0.04 0.06 -0.02 -0.02 0.01 -0.04 14 1 0.23 -0.17 -0.22 -0.20 -0.03 0.14 -0.11 0.15 0.20 15 1 0.21 -0.17 -0.23 -0.20 0.03 0.23 0.14 -0.15 -0.03 16 1 0.08 -0.04 -0.08 0.20 -0.33 -0.23 0.11 -0.06 0.03 17 15 -0.12 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.8523 973.4000 973.4000 Red. masses -- 1.1711 1.2986 1.2986 Frc consts -- 0.4683 0.7249 0.7249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.11 -0.23 -0.22 -0.12 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.11 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.12 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.12 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.11 -0.23 0.22 0.12 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 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 -- 1013.2555 1013.2555 1013.2555 Red. masses -- 1.5924 1.5924 1.5924 Frc consts -- 0.9632 0.9632 0.9632 IR Inten -- 77.7278 77.7278 77.7278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.06 -0.01 0.08 -0.04 0.04 -0.03 0.04 2 1 0.10 -0.06 -0.18 -0.20 -0.23 -0.14 0.14 0.20 0.15 3 1 -0.07 -0.26 -0.22 0.24 0.07 0.21 -0.10 0.03 -0.05 4 1 0.30 0.26 0.17 0.08 -0.06 0.18 -0.05 0.03 -0.10 5 6 -0.04 0.05 0.04 -0.02 0.07 0.01 0.07 0.00 0.07 6 1 -0.19 -0.26 0.19 -0.12 -0.17 0.13 -0.15 -0.01 -0.13 7 1 0.16 -0.03 -0.09 0.17 0.00 -0.12 0.14 0.27 -0.27 8 1 0.09 -0.02 -0.16 0.14 0.03 -0.18 -0.26 -0.27 0.12 9 6 -0.06 0.02 0.07 0.04 0.07 0.00 0.04 0.04 0.04 10 1 0.23 -0.26 0.07 -0.20 0.07 -0.23 -0.07 -0.03 -0.12 11 1 0.18 -0.05 -0.10 0.12 -0.21 0.19 0.16 -0.22 0.16 12 1 -0.17 0.26 -0.29 -0.17 -0.05 -0.08 -0.12 -0.03 -0.06 13 6 -0.03 -0.01 0.03 0.03 0.08 -0.04 0.07 0.00 0.07 14 1 0.06 0.03 -0.02 -0.24 0.02 0.17 0.11 -0.27 -0.26 15 1 0.02 0.03 -0.06 -0.14 -0.01 0.22 -0.28 0.27 0.14 16 1 -0.11 0.15 0.11 0.21 -0.27 -0.19 -0.13 -0.01 -0.15 17 15 0.07 -0.02 -0.06 -0.01 -0.09 0.02 -0.07 0.00 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9296 1361.9296 1361.9296 Red. masses -- 1.2053 1.2053 1.2053 Frc consts -- 1.3172 1.3172 1.3172 IR Inten -- 20.9530 20.9530 20.9530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.05 0.02 0.02 0.01 0.04 0.04 0.04 2 1 0.14 0.32 0.14 -0.06 -0.11 -0.03 -0.10 -0.25 -0.12 3 1 0.15 0.13 0.32 -0.05 -0.04 -0.12 -0.09 -0.12 -0.25 4 1 0.32 0.13 0.15 -0.11 -0.06 -0.04 -0.26 -0.12 -0.10 5 6 0.00 0.01 -0.01 0.07 0.06 -0.06 0.02 0.02 -0.01 6 1 0.00 -0.04 0.04 -0.18 -0.41 0.17 -0.05 -0.10 0.05 7 1 -0.01 -0.03 0.04 -0.18 -0.17 0.41 -0.03 -0.06 0.11 8 1 -0.04 -0.01 0.02 -0.41 -0.17 0.18 -0.11 -0.06 0.03 9 6 -0.06 0.06 -0.06 -0.01 0.01 -0.01 -0.03 0.04 -0.03 10 1 0.36 -0.15 0.17 0.06 -0.02 0.03 0.20 -0.10 0.07 11 1 0.16 -0.37 0.16 0.01 -0.05 0.04 0.10 -0.20 0.08 12 1 0.17 -0.15 0.36 0.01 -0.04 0.05 0.08 -0.10 0.21 13 6 0.00 0.00 0.00 0.04 -0.03 -0.04 -0.05 0.06 0.05 14 1 0.01 0.01 -0.01 -0.12 0.09 0.24 0.14 -0.16 -0.35 15 1 0.00 -0.01 0.01 -0.24 0.09 0.12 0.35 -0.16 -0.14 16 1 0.02 -0.01 0.01 -0.10 0.24 0.10 0.15 -0.35 -0.15 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 -- 1389.0963 1454.2913 1454.2913 Red. masses -- 1.1843 1.0489 1.0489 Frc consts -- 1.3464 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.02 0.00 0.00 0.03 -0.02 2 1 0.11 0.24 0.11 -0.20 -0.11 0.11 -0.04 0.17 0.16 3 1 0.11 0.11 0.24 -0.24 0.22 -0.03 0.12 -0.23 -0.14 4 1 0.24 0.11 0.11 0.14 0.13 -0.02 -0.03 -0.29 0.27 5 6 0.04 0.04 -0.04 -0.02 0.03 0.00 0.00 0.02 0.02 6 1 -0.11 -0.24 0.11 0.16 0.17 0.04 -0.11 0.11 -0.19 7 1 -0.11 -0.11 0.24 0.26 -0.29 0.03 0.02 -0.13 0.14 8 1 -0.24 -0.11 0.11 -0.14 -0.23 -0.13 0.03 -0.22 -0.24 9 6 0.04 -0.04 0.04 0.02 0.02 0.00 0.00 -0.03 -0.02 10 1 -0.24 0.11 -0.11 0.14 -0.13 -0.03 -0.03 0.29 0.27 11 1 -0.11 0.24 -0.11 -0.19 0.11 0.11 -0.04 -0.17 0.16 12 1 -0.11 0.11 -0.24 -0.23 -0.21 -0.03 0.12 0.23 -0.14 13 6 -0.04 0.04 0.04 -0.02 -0.03 0.00 0.00 -0.02 0.02 14 1 0.11 -0.11 -0.24 0.27 0.29 0.03 0.02 0.13 0.14 15 1 0.24 -0.11 -0.11 -0.14 0.23 -0.12 0.03 0.22 -0.24 16 1 0.11 -0.24 -0.11 0.17 -0.17 0.04 -0.11 -0.11 -0.19 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 -- 1454.2913 1461.7533 1461.7533 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.25 0.00 -0.26 -0.26 0.00 0.25 0.06 0.17 0.07 3 1 0.18 -0.07 0.14 -0.19 0.07 -0.14 0.19 -0.25 -0.08 4 1 -0.14 0.08 -0.18 0.14 -0.07 0.18 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.26 0.00 0.26 0.26 0.00 0.25 -0.06 -0.17 0.07 7 1 0.18 -0.08 -0.14 0.19 -0.07 -0.14 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.14 0.07 0.18 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.07 0.18 -0.14 -0.07 -0.18 0.08 -0.25 -0.19 11 1 -0.26 0.00 0.26 0.26 0.00 -0.25 -0.06 0.17 -0.07 12 1 -0.18 -0.08 -0.14 0.19 0.07 0.14 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.07 0.14 -0.19 -0.07 0.14 0.19 0.25 0.08 15 1 0.14 0.08 -0.18 0.14 0.07 -0.18 -0.08 0.25 -0.19 16 1 -0.25 0.00 -0.26 -0.26 0.00 -0.25 0.06 -0.17 -0.07 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 -- 1481.2183 1481.2183 1481.2183 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5281 25.5281 25.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.31 -0.01 0.30 -0.03 -0.11 -0.06 -0.07 -0.18 -0.08 3 1 -0.24 0.09 -0.18 -0.12 0.19 0.08 -0.18 0.24 0.08 4 1 0.19 -0.07 0.22 0.07 0.20 -0.14 0.07 0.24 -0.19 5 6 0.01 -0.02 0.00 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.06 -0.11 0.03 -0.31 0.00 -0.31 -0.06 -0.18 0.08 7 1 -0.14 0.19 -0.07 -0.23 0.08 0.18 -0.17 0.24 -0.08 8 1 0.08 0.19 0.12 0.18 -0.08 -0.23 0.07 0.25 0.19 9 6 0.02 0.00 -0.02 0.00 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.18 0.08 0.23 0.06 -0.18 -0.13 -0.08 0.25 0.19 11 1 -0.31 0.00 0.31 -0.03 0.10 -0.05 0.08 -0.19 0.07 12 1 -0.23 -0.08 -0.18 -0.11 -0.17 0.08 0.20 0.26 -0.07 13 6 0.01 0.02 0.00 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.13 -0.18 -0.07 -0.22 -0.06 0.19 0.20 0.26 0.07 15 1 0.08 -0.17 0.11 0.18 0.10 -0.24 -0.09 0.25 -0.18 16 1 -0.05 0.10 0.03 -0.30 -0.01 -0.31 0.09 -0.18 -0.06 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.3048 3063.3048 3063.3048 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7117 5.7117 5.7117 IR Inten -- 4.8804 4.8804 4.8804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 0.16 -0.16 0.16 -0.24 0.24 -0.24 0.03 -0.03 0.03 3 1 0.15 0.15 -0.16 -0.24 -0.24 0.25 0.03 0.03 -0.03 4 1 -0.16 0.15 0.15 0.25 -0.24 -0.24 -0.02 0.02 0.02 5 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.19 -0.19 -0.19 -0.02 0.02 0.02 -0.21 0.22 0.21 7 1 0.18 0.18 0.19 -0.02 -0.02 -0.02 -0.22 -0.22 -0.22 8 1 -0.19 0.18 -0.18 0.02 -0.02 0.02 0.22 -0.22 0.22 9 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 0.18 0.17 -0.17 0.23 0.23 -0.23 0.01 0.01 -0.01 11 1 -0.18 -0.18 -0.18 -0.22 -0.23 -0.22 -0.01 -0.01 -0.01 12 1 -0.17 0.17 0.18 -0.23 0.23 0.23 0.00 0.00 0.00 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 14 1 -0.14 0.14 -0.14 0.00 0.00 0.00 -0.25 0.25 -0.25 15 1 0.14 0.14 0.14 0.01 0.01 0.01 0.25 0.25 0.25 16 1 -0.15 -0.15 0.15 0.00 0.00 0.00 -0.25 -0.25 0.25 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 -- 3065.4194 3156.5886 3156.5886 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7208 6.4918 6.4918 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 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 -- 3157.0821 3157.0821 3157.0821 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4818 6.4818 6.4818 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.04 -0.03 0.03 0.00 -0.03 2 1 -0.11 0.11 -0.11 0.27 -0.26 0.27 0.01 0.00 -0.01 3 1 -0.08 -0.08 0.08 -0.19 -0.18 0.18 -0.20 -0.21 0.20 4 1 -0.18 0.19 0.19 0.08 -0.07 -0.09 -0.20 0.21 0.20 5 6 -0.03 0.04 0.01 0.01 0.02 0.03 0.03 0.00 0.03 6 1 0.27 -0.26 -0.27 0.11 -0.11 -0.11 0.01 0.00 0.01 7 1 -0.09 -0.07 -0.08 -0.19 -0.19 -0.18 -0.20 -0.21 -0.20 8 1 0.18 -0.18 0.19 -0.08 0.08 -0.08 -0.20 0.21 -0.20 9 6 0.03 0.02 -0.01 -0.01 -0.04 -0.03 -0.03 0.00 0.03 10 1 -0.18 -0.19 0.19 0.08 0.07 -0.09 0.20 0.21 -0.20 11 1 -0.11 -0.11 -0.11 0.27 0.26 0.27 -0.01 0.00 0.01 12 1 -0.08 0.08 0.08 -0.19 0.18 0.18 0.20 -0.21 -0.20 13 6 -0.03 -0.04 0.01 0.01 -0.02 0.03 -0.03 0.00 -0.03 14 1 -0.09 0.07 -0.08 -0.19 0.19 -0.18 0.20 -0.21 0.20 15 1 0.18 0.18 0.19 -0.08 -0.08 -0.08 0.20 0.21 0.20 16 1 0.27 0.26 -0.27 0.11 0.11 -0.11 -0.01 0.00 -0.01 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 -- 3159.0518 3159.0518 3159.0518 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4947 6.4947 6.4947 IR Inten -- 3.7176 3.7176 3.7176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.00 0.02 -0.02 0.02 -0.04 0.02 2 1 0.04 -0.05 0.05 0.16 -0.15 0.15 -0.24 0.23 -0.24 3 1 0.22 0.23 -0.22 -0.13 -0.12 0.12 0.14 0.13 -0.13 4 1 0.26 -0.27 -0.27 0.02 -0.02 -0.03 -0.11 0.10 0.11 5 6 -0.02 0.03 0.01 -0.04 -0.01 -0.04 0.02 -0.04 -0.02 6 1 0.18 -0.17 -0.18 -0.05 0.04 0.04 -0.22 0.22 0.22 7 1 -0.04 -0.03 -0.03 0.26 0.27 0.26 0.11 0.10 0.10 8 1 0.13 -0.13 0.14 0.22 -0.23 0.22 -0.12 0.12 -0.13 9 6 -0.04 0.00 0.04 -0.01 -0.03 -0.02 -0.02 -0.04 -0.02 10 1 0.25 0.26 -0.25 0.03 0.03 -0.04 0.13 0.13 -0.14 11 1 0.02 0.02 0.03 0.18 0.17 0.18 0.23 0.22 0.23 12 1 0.23 -0.24 -0.23 -0.14 0.13 0.13 -0.11 0.10 0.10 13 6 -0.02 -0.02 0.00 -0.04 0.00 -0.04 -0.02 -0.04 0.02 14 1 -0.02 0.02 -0.02 0.25 -0.26 0.25 -0.14 0.13 -0.13 15 1 0.12 0.12 0.13 0.23 0.24 0.23 0.11 0.11 0.12 16 1 0.15 0.15 -0.16 -0.03 -0.02 0.02 0.24 0.24 -0.24 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 -- 545.57022 545.57022 545.57022 X -0.47158 0.88182 0.00000 Y 0.88182 0.47158 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30799 3.30799 3.30799 Zero-point vibrational energy 401160.9 (Joules/Mol) 95.87975 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.61 281.25 281.25 281.25 321.05 (Kelvin) 321.05 390.09 390.09 390.09 883.50 1087.61 1087.61 1087.61 1185.34 1185.34 1185.34 1400.50 1400.50 1457.85 1457.85 1457.85 1959.51 1959.51 1959.51 1998.60 2092.40 2092.40 2092.40 2103.13 2103.13 2131.14 2131.14 2131.14 4407.41 4407.41 4407.41 4410.45 4541.62 4541.62 4542.33 4542.33 4542.33 4545.17 4545.17 4545.17 Zero-point correction= 0.152794 (Hartree/Particle) Thermal correction to Energy= 0.161288 Thermal correction to Enthalpy= 0.162232 Thermal correction to Gibbs Free Energy= 0.123659 Sum of electronic and zero-point Energies= -500.674236 Sum of electronic and thermal Energies= -500.665742 Sum of electronic and thermal Enthalpies= -500.664798 Sum of electronic and thermal Free Energies= -500.703371 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.210 30.249 81.183 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.432 24.287 20.095 Vibration 1 0.622 1.890 2.538 Vibration 2 0.636 1.846 2.175 Vibration 3 0.636 1.846 2.175 Vibration 4 0.636 1.846 2.175 Vibration 5 0.649 1.806 1.933 Vibration 6 0.649 1.806 1.933 Vibration 7 0.675 1.726 1.589 Vibration 8 0.675 1.726 1.589 Vibration 9 0.675 1.726 1.589 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.132067D-56 -56.879206 -130.969213 Total V=0 0.251798D+14 13.401053 30.857064 Vib (Bot) 0.321626D-68 -68.492649 -157.710152 Vib (Bot) 1 0.125549D+01 0.098814 0.227528 Vib (Bot) 2 0.102180D+01 0.009365 0.021565 Vib (Bot) 3 0.102180D+01 0.009365 0.021565 Vib (Bot) 4 0.102180D+01 0.009365 0.021565 Vib (Bot) 5 0.885277D+00 -0.052921 -0.121855 Vib (Bot) 6 0.885277D+00 -0.052921 -0.121855 Vib (Bot) 7 0.712403D+00 -0.147274 -0.339112 Vib (Bot) 8 0.712403D+00 -0.147274 -0.339112 Vib (Bot) 9 0.712403D+00 -0.147274 -0.339112 Vib (Bot) 10 0.239644D+00 -0.620433 -1.428600 Vib (V=0) 0.613211D+02 1.787610 4.116124 Vib (V=0) 1 0.185139D+01 0.267499 0.615938 Vib (V=0) 2 0.163757D+01 0.214201 0.493215 Vib (V=0) 3 0.163757D+01 0.214201 0.493215 Vib (V=0) 4 0.163757D+01 0.214201 0.493215 Vib (V=0) 5 0.151672D+01 0.180905 0.416549 Vib (V=0) 6 0.151672D+01 0.180905 0.416549 Vib (V=0) 7 0.137036D+01 0.136833 0.315070 Vib (V=0) 8 0.137036D+01 0.136833 0.315070 Vib (V=0) 9 0.137035D+01 0.136833 0.315070 Vib (V=0) 10 0.105446D+01 0.023031 0.053032 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120210D+05 4.079941 9.394412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000046436 2 1 -0.000020635 0.000011914 -0.000027257 3 1 0.000000000 -0.000023827 -0.000027257 4 1 0.000020635 0.000011914 -0.000027257 5 6 0.000000000 0.000043781 0.000015479 6 1 0.000020635 0.000029670 -0.000002147 7 1 0.000000000 0.000017756 0.000031550 8 1 -0.000020635 0.000029670 -0.000002147 9 6 0.000037915 -0.000021890 0.000015479 10 1 0.000015377 -0.000032705 -0.000002147 11 1 0.000015377 -0.000008878 0.000031550 12 1 0.000036012 0.000003036 -0.000002147 13 6 -0.000037915 -0.000021890 0.000015479 14 1 -0.000036012 0.000003036 -0.000002147 15 1 -0.000015377 -0.000008878 0.000031550 16 1 -0.000015377 -0.000032705 -0.000002147 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046436 RMS 0.000021852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128208 RMS 0.000032293 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 0.03015 Eigenvalues --- 0.03015 0.03015 0.03896 0.03896 0.03896 Eigenvalues --- 0.03981 0.03981 0.04409 0.04409 0.04409 Eigenvalues --- 0.07333 0.07333 0.11505 0.11505 0.11505 Eigenvalues --- 0.11735 0.11735 0.11735 0.11747 0.14117 Eigenvalues --- 0.14117 0.14117 0.15783 0.15783 0.22407 Eigenvalues --- 0.22407 0.22407 0.23048 0.34493 0.34493 Eigenvalues --- 0.34501 0.34501 0.34501 0.34579 0.34579 Eigenvalues --- 0.34579 0.34964 0.34964 0.34964 0.34993 Angle between quadratic step and forces= 7.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R2 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R3 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R4 3.43300 -0.00013 0.00000 -0.00056 -0.00056 3.43244 R5 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R6 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R7 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R8 3.43300 -0.00013 0.00000 -0.00056 -0.00056 3.43244 R9 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R10 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R11 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R12 3.43300 -0.00013 0.00000 -0.00056 -0.00056 3.43244 R13 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R14 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R15 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R16 3.43300 -0.00013 0.00000 -0.00056 -0.00056 3.43244 A1 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A2 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A3 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A4 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A5 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A6 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A7 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A8 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A9 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A10 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A11 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A12 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A13 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A14 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A15 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A16 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A17 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A18 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A19 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A20 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A21 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A22 1.90249 0.00002 0.00000 0.00007 0.00007 1.90256 A23 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A24 1.91871 -0.00002 0.00000 -0.00007 -0.00007 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.765481D-07 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) 1.8167 -DE/DX = -0.0001 ! ! 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) 1.8167 -DE/DX = -0.0001 ! ! 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) 1.8167 -DE/DX = -0.0001 ! ! 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) 1.8167 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0045 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.934 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0045 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.934 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.934 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0045 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0045 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.934 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0045 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.934 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.934 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0045 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0045 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.934 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0045 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.934 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.934 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0045 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0045 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.934 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0045 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.934 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.934 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -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) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -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) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| BY1517|21-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||P(CH3)4+||1,1|C,-0.000000001,0.0000000037,1.81 66667808|H,0.8901251155,-0.5139139719,2.1894252137|H,-0.0000000009,1.0 278279559,2.1894252112|H,-0.8901251183,-0.5139139715,2.1894252127|C,-0 .0000000001,-1.7127698642,-0.6055555891|H,-0.8901251174,-2.2355145419, -0.2452856564|H,0.0000000005,-1.7216005681,-1.6988538857|H,0.890125116 4,-2.2355145424,-0.2452856555|C,-1.4833022132,0.8563849334,-0.60555559 32|H,-1.4909498258,1.8886282368,-0.245285662|H,-1.4909498253,0.8608002 833,-1.6988538898|H,-2.3810749431,0.3468863095,-0.2452856606|C,1.48330 22143,0.8563849326,-0.6055555915|H,2.3810749436,0.3468863082,-0.245285 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SOPHOCLES Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 14:12:53 2019.