Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1964. 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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rd year labs project\CMBPCH3-sym-Td-o pt.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------- CMBPCH3-Opt ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.54 H -0.87365 -0.5044 1.89667 H 0.87365 -0.5044 1.89667 H 0. 1.0088 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 1.25741 0.72596 -1.58333 H 1.25741 1.73477 -0.15667 H 2.13105 0.22156 -0.15667 C -1.2574 0.72596 -0.51333 H -1.25741 1.73477 -0.15667 H -1.25741 0.72596 -1.58333 H -2.13105 0.22156 -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) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0 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) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.540000 2 1 0 -0.873650 -0.504402 1.896666 3 1 0 0.873650 -0.504402 1.896666 4 1 0 0.000000 1.008804 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 -0.873650 -1.956328 -0.156667 7 1 0 0.000000 -1.451926 -1.583332 8 1 0 0.873650 -1.956328 -0.156667 9 6 0 1.257405 0.725963 -0.513333 10 1 0 1.257405 0.725963 -1.583332 11 1 0 1.257405 1.734767 -0.156667 12 1 0 2.131055 0.221561 -0.156667 13 6 0 -1.257405 0.725963 -0.513333 14 1 0 -1.257405 1.734767 -0.156667 15 1 0 -1.257405 0.725963 -1.583332 16 1 0 -2.131055 0.221561 -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 1.069998 0.000000 3 H 1.069998 1.747300 0.000000 4 H 1.069998 1.747300 1.747300 0.000000 5 C 2.514810 2.732977 2.732977 3.444313 0.000000 6 H 2.732977 2.514810 3.062242 3.710991 1.069998 7 H 3.444313 3.710991 3.710991 4.262110 1.069998 8 H 2.732977 3.062242 2.514810 3.710991 1.069998 9 C 2.514810 3.444313 2.732977 2.732977 2.514810 10 H 3.444313 4.262110 3.710991 3.710991 2.732977 11 H 2.732977 3.710991 3.062242 2.514810 3.444313 12 H 2.732977 3.710991 2.514810 3.062242 2.732977 13 C 2.514810 2.732977 3.444313 2.732977 2.514810 14 H 2.732977 3.062242 3.710991 2.514810 3.444313 15 H 3.444313 3.710991 4.262110 3.710991 2.732977 16 H 2.732977 2.514810 3.710991 3.062242 2.732977 17 P 1.540000 2.148262 2.148262 2.148262 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747300 0.000000 8 H 1.747300 1.747300 0.000000 9 C 3.444313 2.732977 2.732977 0.000000 10 H 3.710991 2.514810 3.062242 1.069998 0.000000 11 H 4.262110 3.710991 3.710991 1.069998 1.747300 12 H 3.710991 3.062242 2.514810 1.069998 1.747300 13 C 2.732977 2.732977 3.444313 2.514810 2.732977 14 H 3.710991 3.710991 4.262110 2.732977 3.062242 15 H 3.062242 2.514810 3.710991 2.732977 2.514810 16 H 2.514810 3.062242 3.710991 3.444313 3.710991 17 P 2.148262 2.148262 2.148262 1.540000 2.148262 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 C 2.732977 3.444313 0.000000 14 H 2.514810 3.710991 1.069998 0.000000 15 H 3.062242 3.710991 1.069998 1.747300 0.000000 16 H 3.710991 4.262110 1.069998 1.747300 1.747300 17 P 2.148262 2.148262 1.540000 2.148262 2.148262 16 17 16 H 0.000000 17 P 2.148262 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 0.271356 1.506883 1.506883 3 1 0 1.506883 0.271356 1.506883 4 1 0 1.506883 1.506883 0.271356 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506883 -0.271356 1.506883 7 1 0 -1.506883 -1.506883 0.271356 8 1 0 -0.271356 -1.506883 1.506883 9 6 0 0.889119 -0.889119 -0.889119 10 1 0 0.271356 -1.506883 -1.506883 11 1 0 1.506883 -0.271356 -1.506883 12 1 0 1.506883 -1.506883 -0.271356 13 6 0 -0.889119 0.889119 -0.889119 14 1 0 -0.271356 1.506883 -1.506883 15 1 0 -1.506883 0.271356 -1.506883 16 1 0 -1.506883 1.506883 -0.271356 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684128 4.4684128 4.4684128 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 300.4472057309 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (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) = -500.625513765 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -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 -- -77.26876 -10.34926 -10.34926 -10.34926 -10.34925 Alpha occ. eigenvalues -- -6.76733 -4.92658 -4.92658 -4.92658 -1.09644 Alpha occ. eigenvalues -- -0.93470 -0.93470 -0.93470 -0.73056 -0.68492 Alpha occ. eigenvalues -- -0.68492 -0.68492 -0.63862 -0.63862 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11730 -0.07836 -0.07836 -0.07836 -0.04976 Alpha virt. eigenvalues -- -0.04976 -0.03230 -0.03230 -0.03230 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04883 0.04883 0.04883 Alpha virt. eigenvalues -- 0.14085 0.21228 0.21228 0.21228 0.27818 Alpha virt. eigenvalues -- 0.27818 0.34475 0.42843 0.42843 0.42843 Alpha virt. eigenvalues -- 0.49729 0.49729 0.49729 0.52828 0.52828 Alpha virt. eigenvalues -- 0.56856 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69102 0.69102 0.69102 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79609 Alpha virt. eigenvalues -- 0.79609 1.08408 1.08408 1.08408 1.15477 Alpha virt. eigenvalues -- 1.23953 1.23953 1.23953 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41669 1.41669 1.64617 1.64617 Alpha virt. eigenvalues -- 1.64617 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89004 1.89004 1.89004 1.93951 1.93951 Alpha virt. eigenvalues -- 1.94380 1.94380 1.94380 1.99398 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19407 2.19407 2.19407 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35813 2.35813 Alpha virt. eigenvalues -- 2.50145 2.50145 2.50145 2.52011 2.68216 Alpha virt. eigenvalues -- 2.68216 2.69662 2.69662 2.69662 2.77095 Alpha virt. eigenvalues -- 2.77095 2.77095 3.00675 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26424 Alpha virt. eigenvalues -- 3.26424 3.26424 3.36258 3.36258 3.45619 Alpha virt. eigenvalues -- 4.37817 4.37817 4.37817 4.39346 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- 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0.00120 0.00120 0.00120 127 3PX 0.00011 0.00011 0.00014 0.00014 0.00133 128 3PY -0.00070 0.00011 0.00014 0.00133 0.00014 129 3PZ 0.00011 -0.00070 0.00133 0.00014 0.00014 130 4S 0.00021 0.00021 0.00010 0.00010 0.00010 131 4PX 0.00047 0.00047 -0.00004 -0.00004 -0.00003 132 4PY -0.00038 0.00047 -0.00004 -0.00003 -0.00004 133 4PZ 0.00047 -0.00038 -0.00003 -0.00004 -0.00004 134 5XX 0.00004 0.00004 -0.00001 -0.00001 -0.00019 135 5YY -0.00005 0.00004 -0.00001 -0.00019 -0.00001 136 5ZZ 0.00004 -0.00005 -0.00019 -0.00001 -0.00001 137 5XY -0.00007 -0.00013 0.00012 0.00001 0.00001 138 5XZ -0.00013 -0.00007 0.00001 0.00012 0.00001 139 5YZ -0.00007 -0.00007 0.00001 0.00001 0.00012 106 107 108 109 110 106 14 H 1S 0.21341 107 2S 0.08595 0.08843 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00034 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 111 15 H 1S -0.00031 -0.00287 0.00006 0.00004 0.00000 112 2S -0.00287 -0.00503 0.00016 0.00005 0.00000 113 3PX 0.00004 0.00005 0.00000 0.00000 0.00000 114 3PY 0.00006 0.00016 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00031 -0.00287 0.00006 0.00000 0.00004 117 2S -0.00287 -0.00503 0.00016 0.00000 0.00005 118 3PX 0.00004 0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00006 0.00016 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 122 2S 0.00000 0.00062 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00029 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00029 0.00000 0.00000 0.00000 126 3S -0.00113 -0.00743 0.00001 0.00005 0.00005 127 3PX -0.00017 -0.00051 -0.00002 0.00002 0.00002 128 3PY -0.00094 -0.00807 0.00002 0.00010 0.00017 129 3PZ -0.00094 -0.00807 0.00002 0.00017 0.00010 130 4S -0.00282 -0.00606 0.00001 0.00000 0.00000 131 4PX -0.00195 -0.00259 -0.00002 -0.00002 -0.00002 132 4PY 0.00305 0.00241 0.00001 -0.00001 0.00011 133 4PZ 0.00305 0.00241 0.00001 0.00011 -0.00001 134 5XX -0.00007 -0.00080 0.00000 0.00000 0.00000 135 5YY 0.00028 0.00098 0.00000 0.00000 0.00001 136 5ZZ 0.00028 0.00098 0.00000 0.00001 0.00000 137 5XY -0.00006 -0.00022 0.00000 0.00000 0.00001 138 5XZ -0.00006 -0.00022 0.00000 0.00001 0.00000 139 5YZ 0.00076 0.00127 0.00000 0.00004 0.00004 111 112 113 114 115 111 15 H 1S 0.21341 112 2S 0.08595 0.08843 113 3PX 0.00000 0.00000 0.00034 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 116 16 H 1S -0.00031 -0.00287 0.00000 0.00006 0.00004 117 2S -0.00287 -0.00503 0.00000 0.00016 0.00005 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00006 0.00016 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 122 2S 0.00000 0.00062 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00029 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00029 0.00000 0.00000 0.00000 126 3S -0.00113 -0.00743 0.00005 0.00001 0.00005 127 3PX -0.00094 -0.00807 0.00010 0.00002 0.00017 128 3PY -0.00017 -0.00051 0.00002 -0.00002 0.00002 129 3PZ -0.00094 -0.00807 0.00017 0.00002 0.00010 130 4S -0.00282 -0.00606 0.00000 0.00001 0.00000 131 4PX 0.00305 0.00241 -0.00001 0.00001 0.00011 132 4PY -0.00195 -0.00259 -0.00002 -0.00002 -0.00002 133 4PZ 0.00305 0.00241 0.00011 0.00001 -0.00001 134 5XX 0.00028 0.00098 0.00000 0.00000 0.00001 135 5YY -0.00007 -0.00080 0.00000 0.00000 0.00000 136 5ZZ 0.00028 0.00098 0.00001 0.00000 0.00000 137 5XY -0.00006 -0.00022 0.00000 0.00000 0.00001 138 5XZ 0.00076 0.00127 0.00004 0.00000 0.00004 139 5YZ -0.00006 -0.00022 0.00001 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21341 117 2S 0.08595 0.08843 118 3PX 0.00000 0.00000 0.00034 119 3PY 0.00000 0.00000 0.00000 0.00034 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 P 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 122 2S 0.00000 0.00062 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00029 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00029 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 126 3S -0.00113 -0.00743 0.00005 0.00005 0.00001 127 3PX -0.00094 -0.00807 0.00010 0.00017 0.00002 128 3PY -0.00094 -0.00807 0.00017 0.00010 0.00002 129 3PZ -0.00017 -0.00051 0.00002 0.00002 -0.00002 130 4S -0.00282 -0.00606 0.00000 0.00000 0.00001 131 4PX 0.00305 0.00241 -0.00001 0.00011 0.00001 132 4PY 0.00305 0.00241 0.00011 -0.00001 0.00001 133 4PZ -0.00195 -0.00259 -0.00002 -0.00002 -0.00002 134 5XX 0.00028 0.00098 0.00000 0.00001 0.00000 135 5YY 0.00028 0.00098 0.00001 0.00000 0.00000 136 5ZZ -0.00007 -0.00080 0.00000 0.00000 0.00000 137 5XY 0.00076 0.00127 0.00004 0.00004 0.00000 138 5XZ -0.00006 -0.00022 0.00000 0.00001 0.00000 139 5YZ -0.00006 -0.00022 0.00001 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14467 122 2S -0.14841 2.29675 123 2PX 0.00000 0.00000 2.06082 124 2PY 0.00000 0.00000 0.00000 2.06082 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.06082 126 3S -0.00008 -0.07147 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04776 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04776 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04776 130 4S 0.00124 -0.03713 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00401 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00401 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00401 134 5XX 0.00007 -0.00480 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00480 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00480 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.88138 127 3PX 0.00000 0.54881 128 3PY 0.00000 0.00000 0.54881 129 3PZ 0.00000 0.00000 0.00000 0.54881 130 4S 0.18944 0.00000 0.00000 0.00000 0.07740 131 4PX 0.00000 0.05136 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05136 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05136 0.00000 134 5XX -0.02520 0.00000 0.00000 0.00000 -0.00470 135 5YY -0.02520 0.00000 0.00000 0.00000 -0.00470 136 5ZZ -0.02520 0.00000 0.00000 0.00000 -0.00470 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.08057 132 4PY 0.00000 0.08057 133 4PZ 0.00000 0.00000 0.08057 134 5XX 0.00000 0.00000 0.00000 0.01527 135 5YY 0.00000 0.00000 0.00000 -0.00143 0.01527 136 5ZZ 0.00000 0.00000 0.00000 -0.00143 -0.00143 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.01527 137 5XY 0.00000 0.02843 138 5XZ 0.00000 0.00000 0.02843 139 5YZ 0.00000 0.00000 0.00000 0.02843 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.68447 3 2PX 0.76973 4 2PY 0.76973 5 2PZ 0.76973 6 3S 0.56355 7 3PX 0.29663 8 3PY 0.29663 9 3PZ 0.29663 10 4XX -0.01031 11 4YY -0.01031 12 4ZZ -0.01031 13 4XY 0.00793 14 4XZ 0.00793 15 4YZ 0.00793 16 2 H 1S 0.52443 17 2S 0.26337 18 3PX 0.00415 19 3PY 0.00505 20 3PZ 0.00505 21 3 H 1S 0.52443 22 2S 0.26337 23 3PX 0.00505 24 3PY 0.00415 25 3PZ 0.00505 26 4 H 1S 0.52443 27 2S 0.26337 28 3PX 0.00505 29 3PY 0.00505 30 3PZ 0.00415 31 5 C 1S 1.99207 32 2S 0.68447 33 2PX 0.76973 34 2PY 0.76973 35 2PZ 0.76973 36 3S 0.56355 37 3PX 0.29663 38 3PY 0.29663 39 3PZ 0.29663 40 4XX -0.01031 41 4YY -0.01031 42 4ZZ -0.01031 43 4XY 0.00793 44 4XZ 0.00793 45 4YZ 0.00793 46 6 H 1S 0.52443 47 2S 0.26337 48 3PX 0.00505 49 3PY 0.00415 50 3PZ 0.00505 51 7 H 1S 0.52443 52 2S 0.26337 53 3PX 0.00505 54 3PY 0.00505 55 3PZ 0.00415 56 8 H 1S 0.52443 57 2S 0.26337 58 3PX 0.00415 59 3PY 0.00505 60 3PZ 0.00505 61 9 C 1S 1.99207 62 2S 0.68447 63 2PX 0.76973 64 2PY 0.76973 65 2PZ 0.76973 66 3S 0.56355 67 3PX 0.29663 68 3PY 0.29663 69 3PZ 0.29663 70 4XX -0.01031 71 4YY -0.01031 72 4ZZ -0.01031 73 4XY 0.00793 74 4XZ 0.00793 75 4YZ 0.00793 76 10 H 1S 0.52443 77 2S 0.26337 78 3PX 0.00415 79 3PY 0.00505 80 3PZ 0.00505 81 11 H 1S 0.52443 82 2S 0.26337 83 3PX 0.00505 84 3PY 0.00415 85 3PZ 0.00505 86 12 H 1S 0.52443 87 2S 0.26337 88 3PX 0.00505 89 3PY 0.00505 90 3PZ 0.00415 91 13 C 1S 1.99207 92 2S 0.68447 93 2PX 0.76973 94 2PY 0.76973 95 2PZ 0.76973 96 3S 0.56355 97 3PX 0.29663 98 3PY 0.29663 99 3PZ 0.29663 100 4XX -0.01031 101 4YY -0.01031 102 4ZZ -0.01031 103 4XY 0.00793 104 4XZ 0.00793 105 4YZ 0.00793 106 14 H 1S 0.52443 107 2S 0.26337 108 3PX 0.00415 109 3PY 0.00505 110 3PZ 0.00505 111 15 H 1S 0.52443 112 2S 0.26337 113 3PX 0.00505 114 3PY 0.00415 115 3PZ 0.00505 116 16 H 1S 0.52443 117 2S 0.26337 118 3PX 0.00505 119 3PY 0.00505 120 3PZ 0.00415 121 17 P 1S 1.99853 122 2S 1.98884 123 2PX 1.98880 124 2PY 1.98880 125 2PZ 1.98880 126 3S 1.17069 127 3PX 0.85158 128 3PY 0.85158 129 3PZ 0.85158 130 4S 0.10814 131 4PX 0.17601 132 4PY 0.17601 133 4PZ 0.17601 134 5XX 0.00165 135 5YY 0.00165 136 5ZZ 0.00165 137 5XY 0.10901 138 5XZ 0.10901 139 5YZ 0.10901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121501 0.380899 0.380899 0.380899 -0.075347 -0.007340 2 H 0.380899 0.474687 -0.010412 -0.010412 -0.007340 0.000900 3 H 0.380899 -0.010412 0.474687 -0.010412 -0.007340 -0.000401 4 H 0.380899 -0.010412 -0.010412 0.474687 0.005105 0.000108 5 C -0.075347 -0.007340 -0.007340 0.005105 5.121501 0.380899 6 H -0.007340 0.000900 -0.000401 0.000108 0.380899 0.474687 7 H 0.005105 0.000108 0.000108 -0.000137 0.380899 -0.010412 8 H -0.007340 -0.000401 0.000900 0.000108 0.380899 -0.010412 9 C -0.075347 0.005105 -0.007340 -0.007340 -0.075347 0.005105 10 H 0.005105 -0.000137 0.000108 0.000108 -0.007340 0.000108 11 H -0.007340 0.000108 -0.000401 0.000900 0.005105 -0.000137 12 H -0.007340 0.000108 0.000900 -0.000401 -0.007340 0.000108 13 C -0.075347 -0.007340 0.005105 -0.007340 -0.075347 -0.007340 14 H -0.007340 -0.000401 0.000108 0.000900 0.005105 0.000108 15 H 0.005105 0.000108 -0.000137 0.000108 -0.007340 -0.000401 16 H -0.007340 0.000900 0.000108 -0.000401 -0.007340 0.000900 17 P 0.422598 -0.024438 -0.024438 -0.024438 0.422598 -0.024438 7 8 9 10 11 12 1 C 0.005105 -0.007340 -0.075347 0.005105 -0.007340 -0.007340 2 H 0.000108 -0.000401 0.005105 -0.000137 0.000108 0.000108 3 H 0.000108 0.000900 -0.007340 0.000108 -0.000401 0.000900 4 H -0.000137 0.000108 -0.007340 0.000108 0.000900 -0.000401 5 C 0.380899 0.380899 -0.075347 -0.007340 0.005105 -0.007340 6 H -0.010412 -0.010412 0.005105 0.000108 -0.000137 0.000108 7 H 0.474687 -0.010412 -0.007340 0.000900 0.000108 -0.000401 8 H -0.010412 0.474687 -0.007340 -0.000401 0.000108 0.000900 9 C -0.007340 -0.007340 5.121501 0.380899 0.380899 0.380899 10 H 0.000900 -0.000401 0.380899 0.474687 -0.010412 -0.010412 11 H 0.000108 0.000108 0.380899 -0.010412 0.474687 -0.010412 12 H -0.000401 0.000900 0.380899 -0.010412 -0.010412 0.474687 13 C -0.007340 0.005105 -0.075347 -0.007340 -0.007340 0.005105 14 H 0.000108 -0.000137 -0.007340 -0.000401 0.000900 0.000108 15 H 0.000900 0.000108 -0.007340 0.000900 -0.000401 0.000108 16 H -0.000401 0.000108 0.005105 0.000108 0.000108 -0.000137 17 P -0.024438 -0.024438 0.422598 -0.024438 -0.024438 -0.024438 13 14 15 16 17 1 C -0.075347 -0.007340 0.005105 -0.007340 0.422598 2 H -0.007340 -0.000401 0.000108 0.000900 -0.024438 3 H 0.005105 0.000108 -0.000137 0.000108 -0.024438 4 H -0.007340 0.000900 0.000108 -0.000401 -0.024438 5 C -0.075347 0.005105 -0.007340 -0.007340 0.422598 6 H -0.007340 0.000108 -0.000401 0.000900 -0.024438 7 H -0.007340 0.000108 0.000900 -0.000401 -0.024438 8 H 0.005105 -0.000137 0.000108 0.000108 -0.024438 9 C -0.075347 -0.007340 -0.007340 0.005105 0.422598 10 H -0.007340 -0.000401 0.000900 0.000108 -0.024438 11 H -0.007340 0.000900 -0.000401 0.000108 -0.024438 12 H 0.005105 0.000108 0.000108 -0.000137 -0.024438 13 C 5.121501 0.380899 0.380899 0.380899 0.422598 14 H 0.380899 0.474687 -0.010412 -0.010412 -0.024438 15 H 0.380899 -0.010412 0.474687 -0.010412 -0.024438 16 H 0.380899 -0.010412 -0.010412 0.474687 -0.024438 17 P 0.422598 -0.024438 -0.024438 -0.024438 13.250226 Mulliken charges: 1 1 C -0.432035 2 H 0.197958 3 H 0.197958 4 H 0.197958 5 C -0.432035 6 H 0.197958 7 H 0.197958 8 H 0.197958 9 C -0.432035 10 H 0.197958 11 H 0.197958 12 H 0.197958 13 C -0.432035 14 H 0.197958 15 H 0.197958 16 H 0.197958 17 P 0.352640 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161840 5 C 0.161840 9 C 0.161840 13 C 0.161840 17 P 0.352640 Electronic spatial extent (au): = 472.0852 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= -31.8589 YY= -31.8589 ZZ= -31.8589 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= -1.1733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.2200 YYYY= -193.2200 ZZZZ= -193.2200 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.0274 XXZZ= -60.0274 YYZZ= -60.0274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.004472057309D+02 E-N=-1.770961407486D+03 KE= 5.008173975396D+02 Symmetry A KE= 2.856963350409D+02 Symmetry B1 KE= 7.170702083289D+01 Symmetry B2 KE= 7.170702083289D+01 Symmetry B3 KE= 7.170702083289D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.268756 106.037948 2 (T2)--O -10.349260 15.870179 3 (T2)--O -10.349260 15.870179 4 (T2)--O -10.349260 15.870179 5 (A1)--O -10.349251 15.869847 6 (A1)--O -6.767327 15.640287 7 (T2)--O -4.926580 14.666588 8 (T2)--O -4.926580 14.666588 9 (T2)--O -4.926580 14.666588 10 (A1)--O -1.096444 1.755454 11 (T2)--O -0.934698 1.546300 12 (T2)--O -0.934698 1.546300 13 (T2)--O -0.934698 1.546300 14 (A1)--O -0.730563 1.567178 15 (T2)--O -0.684917 1.102910 16 (T2)--O -0.684917 1.102910 17 (T2)--O -0.684917 1.102910 18 (E)--O -0.638617 0.988727 19 (E)--O -0.638617 0.988727 20 (T1)--O -0.587142 1.115281 21 (T1)--O -0.587142 1.115281 22 (T1)--O -0.587142 1.115281 23 (T2)--O -0.557611 1.552252 24 (T2)--O -0.557611 1.552252 25 (T2)--O -0.557611 1.552252 26 (A1)--V -0.117295 0.894920 27 (T2)--V -0.078359 1.040909 28 (T2)--V -0.078359 1.040909 29 (T2)--V -0.078359 1.040909 30 (E)--V -0.049761 0.926136 31 (E)--V -0.049761 0.926136 32 (T2)--V -0.032305 1.110895 33 (T2)--V -0.032305 1.110895 34 (T2)--V -0.032305 1.110895 35 (T1)--V 0.038963 1.050780 36 (T1)--V 0.038963 1.050780 37 (T1)--V 0.038963 1.050780 38 (T2)--V 0.048835 1.303514 39 (T2)--V 0.048835 1.303514 40 (T2)--V 0.048835 1.303514 41 (A1)--V 0.140854 2.020012 42 (T2)--V 0.212285 1.694655 43 (T2)--V 0.212285 1.694655 44 (T2)--V 0.212285 1.694655 45 (E)--V 0.278179 1.670788 46 (E)--V 0.278179 1.670788 47 (A1)--V 0.344749 2.065377 48 (T2)--V 0.428433 1.716931 49 (T2)--V 0.428433 1.716931 50 (T2)--V 0.428433 1.716931 51 (T2)--V 0.497294 2.051859 52 (T2)--V 0.497294 2.051859 53 (T2)--V 0.497294 2.051859 54 (E)--V 0.528282 1.797808 55 (E)--V 0.528282 1.797808 56 (A1)--V 0.568555 2.711332 57 (T1)--V 0.632001 2.036109 58 (T1)--V 0.632001 2.036109 59 (T1)--V 0.632001 2.036109 60 (T1)--V 0.671402 2.206234 61 (T1)--V 0.671402 2.206234 62 (T1)--V 0.671402 2.206234 63 (T2)--V 0.691023 2.445183 64 (T2)--V 0.691023 2.445183 65 (T2)--V 0.691023 2.445183 66 (A1)--V 0.729365 2.796559 67 (T2)--V 0.791368 2.592334 68 (T2)--V 0.791368 2.592334 69 (T2)--V 0.791368 2.592334 70 (E)--V 0.796088 2.654149 71 (E)--V 0.796088 2.654149 72 (T2)--V 1.084078 3.684159 73 (T2)--V 1.084078 3.684159 74 (T2)--V 1.084078 3.684159 75 (A1)--V 1.154766 2.229720 76 (T2)--V 1.239531 2.521525 77 (T2)--V 1.239531 2.521525 78 (T2)--V 1.239531 2.521525 79 (T1)--V 1.259553 2.563630 80 (T1)--V 1.259553 2.563630 81 (T1)--V 1.259553 2.563630 82 (E)--V 1.416689 2.743058 83 (E)--V 1.416689 2.743058 84 (T2)--V 1.646171 3.003978 85 (T2)--V 1.646171 3.003978 86 (T2)--V 1.646171 3.003978 87 (T1)--V 1.835527 2.879770 88 (T1)--V 1.835527 2.879770 89 (T1)--V 1.835527 2.879770 90 (A2)--V 1.843028 2.850828 91 (T2)--V 1.890036 3.242653 92 (T2)--V 1.890036 3.242653 93 (T2)--V 1.890036 3.242653 94 (E)--V 1.939513 3.163008 95 (E)--V 1.939513 3.163008 96 (T1)--V 1.943795 3.286253 97 (T1)--V 1.943795 3.286253 98 (T1)--V 1.943795 3.286253 99 (A1)--V 1.993981 3.726146 100 (T2)--V 2.162997 4.167809 101 (T2)--V 2.162997 4.167809 102 (T2)--V 2.162997 4.167809 103 (T1)--V 2.194068 3.334949 104 (T1)--V 2.194068 3.334949 105 (T1)--V 2.194068 3.334949 106 (T2)--V 2.351451 3.516235 107 (T2)--V 2.351451 3.516235 108 (T2)--V 2.351451 3.516235 109 (E)--V 2.358128 3.682177 110 (E)--V 2.358128 3.682177 111 (T2)--V 2.501446 3.686645 112 (T2)--V 2.501446 3.686645 113 (T2)--V 2.501446 3.686645 114 (A1)--V 2.520108 3.909636 115 (E)--V 2.682160 3.935883 116 (E)--V 2.682160 3.935883 117 (T1)--V 2.696619 3.834948 118 (T1)--V 2.696619 3.834948 119 (T1)--V 2.696619 3.834948 120 (T2)--V 2.770953 4.011900 121 (T2)--V 2.770953 4.011900 122 (T2)--V 2.770953 4.011900 123 (A1)--V 3.006748 5.571947 124 (T2)--V 3.092778 5.092720 125 (T2)--V 3.092778 5.092720 126 (T2)--V 3.092778 5.092720 127 (T1)--V 3.245740 5.179392 128 (T1)--V 3.245740 5.179392 129 (T1)--V 3.245740 5.179392 130 (T2)--V 3.264243 5.233794 131 (T2)--V 3.264243 5.233794 132 (T2)--V 3.264243 5.233794 133 (E)--V 3.362582 5.269226 134 (E)--V 3.362582 5.269226 135 (A1)--V 3.456193 10.389642 136 (T2)--V 4.378169 10.260922 137 (T2)--V 4.378169 10.260922 138 (T2)--V 4.378169 10.260922 139 (A1)--V 4.393462 10.088562 Total kinetic energy from orbitals= 5.008173975396D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CMBPCH3-Opt 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 -10.19904 2 C 1 S Val( 2S) 1.16551 -0.52280 3 C 1 S Ryd( 3S) 0.00083 1.34356 4 C 1 S Ryd( 4S) 0.00002 3.98483 5 C 1 px Val( 2p) 1.33016 -0.33702 6 C 1 px Ryd( 3p) 0.00240 0.51686 7 C 1 py Val( 2p) 1.33016 -0.33702 8 C 1 py Ryd( 3p) 0.00240 0.51686 9 C 1 pz Val( 2p) 1.33016 -0.33702 10 C 1 pz Ryd( 3p) 0.00240 0.51686 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 1.87324 15 C 1 dz2 Ryd( 3d) 0.00024 1.87324 16 H 2 S Val( 1S) 0.69081 -0.07798 17 H 2 S Ryd( 2S) 0.00091 0.52088 18 H 2 px Ryd( 2p) 0.00015 2.40929 19 H 2 py Ryd( 2p) 0.00021 2.42638 20 H 2 pz Ryd( 2p) 0.00021 2.42638 21 H 3 S Val( 1S) 0.69081 -0.07798 22 H 3 S Ryd( 2S) 0.00091 0.52088 23 H 3 px Ryd( 2p) 0.00021 2.42638 24 H 3 py Ryd( 2p) 0.00015 2.40929 25 H 3 pz Ryd( 2p) 0.00021 2.42638 26 H 4 S Val( 1S) 0.69081 -0.07798 27 H 4 S Ryd( 2S) 0.00091 0.52088 28 H 4 px Ryd( 2p) 0.00021 2.42638 29 H 4 py Ryd( 2p) 0.00021 2.42638 30 H 4 pz Ryd( 2p) 0.00015 2.40929 31 C 5 S Cor( 1S) 1.99925 -10.19904 32 C 5 S Val( 2S) 1.16551 -0.52280 33 C 5 S Ryd( 3S) 0.00083 1.34356 34 C 5 S Ryd( 4S) 0.00002 3.98483 35 C 5 px Val( 2p) 1.33016 -0.33702 36 C 5 px Ryd( 3p) 0.00240 0.51686 37 C 5 py Val( 2p) 1.33016 -0.33702 38 C 5 py Ryd( 3p) 0.00240 0.51686 39 C 5 pz Val( 2p) 1.33016 -0.33702 40 C 5 pz Ryd( 3p) 0.00240 0.51686 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 1.87324 45 C 5 dz2 Ryd( 3d) 0.00024 1.87324 46 H 6 S Val( 1S) 0.69081 -0.07798 47 H 6 S Ryd( 2S) 0.00091 0.52088 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) 0.69081 -0.07798 52 H 7 S Ryd( 2S) 0.00091 0.52088 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) 0.69081 -0.07798 57 H 8 S Ryd( 2S) 0.00091 0.52088 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 -10.19904 62 C 9 S Val( 2S) 1.16551 -0.52280 63 C 9 S Ryd( 3S) 0.00083 1.34356 64 C 9 S Ryd( 4S) 0.00002 3.98483 65 C 9 px Val( 2p) 1.33016 -0.33702 66 C 9 px Ryd( 3p) 0.00240 0.51686 67 C 9 py Val( 2p) 1.33016 -0.33702 68 C 9 py Ryd( 3p) 0.00240 0.51686 69 C 9 pz Val( 2p) 1.33016 -0.33702 70 C 9 pz Ryd( 3p) 0.00240 0.51686 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 1.87324 75 C 9 dz2 Ryd( 3d) 0.00024 1.87324 76 H 10 S Val( 1S) 0.69081 -0.07798 77 H 10 S Ryd( 2S) 0.00091 0.52088 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) 0.69081 -0.07798 82 H 11 S Ryd( 2S) 0.00091 0.52088 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) 0.69081 -0.07798 87 H 12 S Ryd( 2S) 0.00091 0.52088 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 -10.19904 92 C 13 S Val( 2S) 1.16551 -0.52280 93 C 13 S Ryd( 3S) 0.00083 1.34356 94 C 13 S Ryd( 4S) 0.00002 3.98483 95 C 13 px Val( 2p) 1.33016 -0.33702 96 C 13 px Ryd( 3p) 0.00240 0.51686 97 C 13 py Val( 2p) 1.33016 -0.33702 98 C 13 py Ryd( 3p) 0.00240 0.51686 99 C 13 pz Val( 2p) 1.33016 -0.33702 100 C 13 pz Ryd( 3p) 0.00240 0.51686 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 1.87324 105 C 13 dz2 Ryd( 3d) 0.00024 1.87324 106 H 14 S Val( 1S) 0.69081 -0.07798 107 H 14 S Ryd( 2S) 0.00091 0.52088 108 H 14 px Ryd( 2p) 0.00015 2.40929 109 H 14 py Ryd( 2p) 0.00021 2.42638 110 H 14 pz Ryd( 2p) 0.00021 2.42638 111 H 15 S Val( 1S) 0.69081 -0.07798 112 H 15 S Ryd( 2S) 0.00091 0.52088 113 H 15 px Ryd( 2p) 0.00021 2.42638 114 H 15 py Ryd( 2p) 0.00015 2.40929 115 H 15 pz Ryd( 2p) 0.00021 2.42638 116 H 16 S Val( 1S) 0.69081 -0.07798 117 H 16 S Ryd( 2S) 0.00091 0.52088 118 H 16 px Ryd( 2p) 0.00021 2.42638 119 H 16 py Ryd( 2p) 0.00021 2.42638 120 H 16 pz Ryd( 2p) 0.00015 2.40929 121 P 17 S Cor( 1S) 2.00000 -76.14372 122 P 17 S Cor( 2S) 1.99789 -7.55027 123 P 17 S Val( 3S) 0.77178 -0.36304 124 P 17 S Ryd( 4S) 0.00132 0.72283 125 P 17 S Ryd( 5S) 0.00002 2.81553 126 P 17 px Cor( 2p) 1.99969 -4.90473 127 P 17 px Val( 3p) 0.72788 -0.15478 128 P 17 px Ryd( 4p) 0.00056 0.25697 129 P 17 py Cor( 2p) 1.99969 -4.90473 130 P 17 py Val( 3p) 0.72788 -0.15478 131 P 17 py Ryd( 4p) 0.00056 0.25697 132 P 17 pz Cor( 2p) 1.99969 -4.90473 133 P 17 pz Val( 3p) 0.72788 -0.15478 134 P 17 pz Ryd( 4p) 0.00056 0.25697 135 P 17 dxy Ryd( 3d) 0.01864 0.92064 136 P 17 dxz Ryd( 3d) 0.01864 0.92064 137 P 17 dyz Ryd( 3d) 0.01864 0.92064 138 P 17 dx2y2 Ryd( 3d) 0.00929 0.61559 139 P 17 dz2 Ryd( 3d) 0.00929 0.61559 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 -1.16562 1.99925 5.15598 0.01039 7.16562 H 2 0.30770 0.00000 0.69081 0.00149 0.69230 H 3 0.30770 0.00000 0.69081 0.00149 0.69230 H 4 0.30770 0.00000 0.69081 0.00149 0.69230 C 5 -1.16562 1.99925 5.15598 0.01039 7.16562 H 6 0.30770 0.00000 0.69081 0.00149 0.69230 H 7 0.30770 0.00000 0.69081 0.00149 0.69230 H 8 0.30770 0.00000 0.69081 0.00149 0.69230 C 9 -1.16562 1.99925 5.15598 0.01039 7.16562 H 10 0.30770 0.00000 0.69081 0.00149 0.69230 H 11 0.30770 0.00000 0.69081 0.00149 0.69230 H 12 0.30770 0.00000 0.69081 0.00149 0.69230 C 13 -1.16562 1.99925 5.15598 0.01039 7.16562 H 14 0.30770 0.00000 0.69081 0.00149 0.69230 H 15 0.30770 0.00000 0.69081 0.00149 0.69230 H 16 0.30770 0.00000 0.69081 0.00149 0.69230 P 17 1.97009 9.99696 2.95542 0.07753 13.02991 ======================================================================= * Total * 1.00000 17.99397 31.86908 0.13695 50.00000 Natural Population -------------------------------------------------------- Core 17.99397 ( 99.9665% of 18) Valence 31.86908 ( 99.5909% of 32) Natural Minimal Basis 49.86305 ( 99.7261% of 50) Natural Rydberg Basis 0.13695 ( 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 49.54630 0.45370 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 31.55231 ( 98.601% of 32) ================== ============================ Total Lewis 49.54630 ( 99.093% of 50) ----------------------------------------------------- Valence non-Lewis 0.35516 ( 0.710% of 50) Rydberg non-Lewis 0.09854 ( 0.197% of 50) ================== ============================ Total non-Lewis 0.45370 ( 0.907% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97075) 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 0.4736 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0077 0.0146 0.0146 2. (1.97075) 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 -0.4736 0.0246 0.5260 0.0098 -0.0113 0.0075 -0.0113 -0.0084 -0.0049 ( 34.73%) 0.5893* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0146 0.0077 -0.0146 3. (1.97075) 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 0.5260 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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0146 -0.0146 0.0077 4. (1.97582) BD ( 1) C 1 - P 17 ( 64.29%) 0.8018* 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 ( 35.71%) 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 -0.0003 0.0001 0.4959 -0.0003 0.0001 0.4959 -0.0003 0.0640 0.0640 0.0640 0.0000 0.0000 5. (1.97075) 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. (1.97075) 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. (1.97075) 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 ( 64.29%) 0.8018* 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 ( 35.71%) 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 0.0003 -0.0001 -0.4959 0.0003 0.0001 0.4959 -0.0003 0.0640 -0.0640 -0.0640 0.0000 0.0000 9. (1.97075) 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. (1.97075) 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. (1.97075) 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 ( 64.29%) 0.8018* 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 ( 35.71%) 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 -0.0003 -0.0001 -0.4959 0.0003 -0.0001 -0.4959 0.0003 -0.0640 -0.0640 0.0640 0.0000 0.0000 13. (1.97075) 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 0.4736 -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 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0077 -0.0146 0.0146 14. (1.97075) 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 0.5260 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 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0146 -0.0077 -0.0146 15. (1.97075) 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 -0.5260 -0.0098 -0.4736 0.0246 0.0075 0.0113 -0.0113 0.0000 -0.0097 ( 34.73%) 0.5893* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0146 0.0146 0.0077 16. (1.97582) BD ( 1) C 13 - P 17 ( 64.29%) 0.8018* 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 ( 35.71%) 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 0.0003 0.0001 0.4959 -0.0003 -0.0001 -0.4959 0.0003 -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 0.1839 -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 -0.0620 -0.0075 0.3423 -0.0075 0.3423 -0.0075 0.3423 -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 0.1789 0.0139 -0.4525 0.0139 -0.4525 0.0139 -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%)d54.83( 94.82%) 31. (0.00001) RY*( 6) C 1 s( 1.70%)p 2.07( 3.52%)d55.77( 94.78%) 32. (0.00001) RY*( 7) C 1 s( 1.71%)p 2.05( 3.51%)d55.29( 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%)d65.15( 98.49%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.52%)d64.59( 98.48%) 36. (0.00094) RY*( 1) H 2 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.1530 -0.0661 -0.0661 37. (0.00015) RY*( 2) H 2 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 0.7011 0.4888 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 -0.1530 -0.0661 41. (0.00015) RY*( 2) H 3 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 0.4888 0.7011 0.4888 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 -0.0661 -0.0661 -0.1530 45. (0.00015) RY*( 2) H 4 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 0.4888 0.4888 0.7011 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 0.1839 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 -0.0620 0.0075 -0.3423 0.0075 -0.3423 -0.0075 0.3423 -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 0.1789 -0.0139 0.4525 -0.0139 0.4525 0.0139 -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%)d54.83( 94.82%) 53. (0.00001) RY*( 6) C 5 s( 1.70%)p 2.07( 3.52%)d55.77( 94.78%) 54. (0.00001) RY*( 7) C 5 s( 1.71%)p 2.05( 3.51%)d55.29( 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%)d65.15( 98.49%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.52%)d64.59( 98.48%) 58. (0.00094) RY*( 1) H 6 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0661 0.1530 -0.0661 59. (0.00015) RY*( 2) H 6 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 -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 -0.1530 63. (0.00015) RY*( 2) H 7 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 -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 0.1530 0.0661 -0.0661 67. (0.00015) RY*( 2) H 8 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 -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 0.1839 -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 -0.0620 -0.0075 0.3423 0.0075 -0.3423 0.0075 -0.3423 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 0.1789 0.0139 -0.4525 -0.0139 0.4525 -0.0139 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%)d54.83( 94.82%) 75. (0.00001) RY*( 6) C 9 s( 1.70%)p 2.07( 3.52%)d55.77( 94.78%) 76. (0.00001) RY*( 7) C 9 s( 1.71%)p 2.05( 3.51%)d55.29( 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%)d65.15( 98.49%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.52%)d64.59( 98.48%) 80. (0.00094) RY*( 1) H 10 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.1530 0.0661 0.0661 81. (0.00015) RY*( 2) H 10 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 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 0.1530 0.0661 85. (0.00015) RY*( 2) H 11 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 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 0.1530 89. (0.00015) RY*( 2) H 12 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 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 0.1839 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 -0.0620 0.0075 -0.3423 -0.0075 0.3423 0.0075 -0.3423 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 0.1789 -0.0139 0.4525 0.0139 -0.4525 -0.0139 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%)d54.83( 94.82%) 97. (0.00001) RY*( 6) C 13 s( 1.70%)p 2.07( 3.52%)d55.77( 94.78%) 98. (0.00001) RY*( 7) C 13 s( 1.71%)p 2.05( 3.51%)d55.29( 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%)d65.15( 98.49%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.52%)d64.59( 98.48%) 102. (0.00094) RY*( 1) H 14 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.1530 -0.0661 0.0661 103. (0.00015) RY*( 2) H 14 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 -0.7011 0.4888 -0.4888 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 0.0661 -0.1530 0.0661 107. (0.00015) RY*( 2) H 15 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 -0.4888 0.7011 -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 -0.0661 0.1530 111. (0.00015) RY*( 2) H 16 s( 3.06%)p31.67( 96.94%) 0.0085 0.1748 -0.4888 0.4888 -0.7011 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%)d59.60( 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 0.0118 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%)d59.60( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1279 0.0118 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%)d59.60( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1279 0.0118 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 0.0020 0.9999 -0.0116 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 0.0020 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 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 0.0020 0.9999 0.0000 0.0000 0.0000 0.0000 -0.0116 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 -0.4736 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 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0077 -0.0146 -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 0.4736 -0.0246 -0.5260 -0.0098 0.0113 -0.0075 0.0113 0.0084 0.0049 ( 65.27%) -0.8079* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0146 -0.0077 0.0146 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 -0.5260 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0146 0.0146 -0.0077 127. (0.05758) BD*( 1) C 1 - P 17 ( 35.71%) 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 ( 64.29%) -0.8018* 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 0.0003 -0.0001 -0.4959 0.0003 -0.0001 -0.4959 0.0003 -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. (0.05758) BD*( 1) C 5 - P 17 ( 35.71%) 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 ( 64.29%) -0.8018* 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 -0.0003 0.0001 0.4959 -0.0003 -0.0001 -0.4959 0.0003 -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. (0.05758) BD*( 1) C 9 - P 17 ( 35.71%) 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 ( 64.29%) -0.8018* 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 0.0003 0.0001 0.4959 -0.0003 0.0001 0.4959 -0.0003 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 -0.4736 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 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0077 0.0146 -0.0146 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 -0.5260 -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 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0146 0.0077 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 0.5260 0.0098 0.4736 -0.0246 -0.0075 -0.0113 0.0113 0.0000 0.0097 ( 65.27%) -0.8079* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0146 -0.0146 -0.0077 139. (0.05758) BD*( 1) C 13 - P 17 ( 35.71%) 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 ( 64.29%) -0.8018* 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 -0.0003 -0.0001 -0.4959 0.0003 0.0001 0.4959 -0.0003 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 54.7 135.0 52.5 130.0 4.6 -- -- -- 2. BD ( 1) C 1 - H 3 54.7 315.0 52.5 320.0 4.6 -- -- -- 3. BD ( 1) C 1 - H 4 125.3 45.0 120.7 45.0 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 7 125.3 225.0 120.7 225.0 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 10 125.3 225.0 127.5 230.0 4.6 -- -- -- 10. BD ( 1) C 9 - H 11 125.3 45.0 127.5 40.0 4.6 -- -- -- 11. BD ( 1) C 9 - H 12 54.7 315.0 59.3 315.0 4.6 -- -- -- 13. BD ( 1) C 13 - H 14 125.3 45.0 127.5 50.0 4.6 -- -- -- 14. BD ( 1) C 13 - H 15 125.3 225.0 127.5 220.0 4.6 -- -- -- 15. BD ( 1) C 13 - H 16 54.7 135.0 59.3 135.0 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 /117. RY*( 4) P 17 0.64 1.32 0.026 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 /139. BD*( 1) C 13 - P 17 6.32 0.99 0.071 3. BD ( 1) C 1 - H 4 /118. RY*( 5) P 17 0.85 1.32 0.030 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 /131. BD*( 1) C 5 - 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 /132. BD*( 1) C 9 - H 10 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 /135. BD*( 1) C 9 - 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 /139. BD*( 1) C 13 - 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 /126. BD*( 1) C 1 - H 4 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 /133. BD*( 1) C 9 - H 11 2.81 1.22 0.052 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 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 /127. BD*( 1) C 1 - 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 /131. BD*( 1) C 5 - 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 /128. BD*( 1) C 5 - H 6 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 /138. BD*( 1) C 13 - H 16 2.81 1.22 0.052 13. BD ( 1) C 13 - H 14 /117. RY*( 4) P 17 0.64 1.32 0.026 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - 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 /118. RY*( 5) P 17 0.85 1.32 0.030 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - 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 /125. BD*( 1) C 1 - H 3 2.81 1.22 0.052 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 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 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 0.58 10.46 0.069 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.58 10.46 0.069 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 0.069 18. CR ( 1) C 5 /121. RY*( 8) P 17 0.58 10.46 0.069 18. CR ( 1) C 5 /122. RY*( 9) P 17 0.58 10.46 0.069 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 0.069 19. CR ( 1) C 9 /121. RY*( 8) P 17 0.58 10.46 0.069 19. CR ( 1) C 9 /122. RY*( 9) P 17 0.58 10.46 0.069 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 0.069 20. CR ( 1) C 13 /121. RY*( 8) P 17 0.58 10.46 0.069 20. CR ( 1) C 13 /122. RY*( 9) P 17 0.58 10.46 0.069 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 1.97075 -0.70337 135(v),127(g),125(g),126(g) 117(v) 2. BD ( 1) C 1 - H 3 1.97075 -0.70337 139(v),127(g),124(g),126(g) 117(v) 3. BD ( 1) C 1 - H 4 1.97075 -0.70337 131(v),127(g),118(v),124(g) 125(g) 4. BD ( 1) C 1 - P 17 1.97582 -0.93251 129(v),132(v),137(v),124(g) 125(g),126(g),49(v),92(v) 70(v) 5. BD ( 1) C 5 - H 6 1.97075 -0.70337 135(v),131(g),129(g),130(g) 117(v) 6. BD ( 1) C 5 - H 7 1.97075 -0.70337 127(v),131(g),118(v),128(g) 130(g) 7. BD ( 1) C 5 - H 8 1.97075 -0.70337 139(v),131(g),128(g),129(g) 117(v) 8. BD ( 1) C 5 - P 17 1.97582 -0.93251 126(v),133(v),136(v),128(g) 129(g),130(g),27(v),70(v) 92(v) 9. BD ( 1) C 9 - H 10 1.97075 -0.70337 127(v),135(g),133(g),134(g) 117(v) 10. BD ( 1) C 9 - H 11 1.97075 -0.70337 131(v),135(g),132(g),134(g) 117(v) 11. BD ( 1) C 9 - H 12 1.97075 -0.70337 139(v),135(g),118(v),132(g) 133(g) 12. BD ( 1) C 9 - P 17 1.97582 -0.93251 124(v),128(v),138(v),132(g) 133(g),134(g),93(v),48(v) 26(v) 13. BD ( 1) C 13 - H 14 1.97075 -0.70337 131(v),139(g),137(g),138(g) 117(v) 14. BD ( 1) C 13 - H 15 1.97075 -0.70337 127(v),139(g),136(g),138(g) 117(v) 15. BD ( 1) C 13 - H 16 1.97075 -0.70337 135(v),139(g),118(v),136(g) 137(g) 16. BD ( 1) C 13 - P 17 1.97582 -0.93251 125(v),130(v),134(v),136(g) 137(g),138(g),71(v),26(v) 48(v) 17. CR ( 1) C 1 1.99926 -10.19910 127(g),120(v),121(v),122(v) 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99926 -10.19910 131(g),120(v),121(v),122(v) 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99926 -10.19910 135(g),120(v),121(v),122(v) 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99926 -10.19910 139(g),120(v),121(v),122(v) 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.14370 22. CR ( 2) P 17 1.99789 -7.55102 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 -4.90469 24. CR ( 4) P 17 1.99969 -4.90469 25. CR ( 5) P 17 1.99969 -4.90469 26. RY*( 1) C 1 0.00206 0.66104 27. RY*( 2) C 1 0.00206 0.66104 28. RY*( 3) C 1 0.00093 1.05503 29. RY*( 4) C 1 0.00033 0.93860 30. RY*( 5) C 1 0.00001 2.27345 31. RY*( 6) C 1 0.00001 2.27264 32. RY*( 7) C 1 0.00001 2.27282 33. RY*( 8) C 1 0.00000 3.81377 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 0.56442 37. RY*( 2) H 2 0.00015 2.15632 38. RY*( 3) H 2 0.00005 2.18128 39. RY*( 4) H 2 0.00001 2.87480 40. RY*( 1) H 3 0.00094 0.56442 41. RY*( 2) H 3 0.00015 2.15632 42. RY*( 3) H 3 0.00005 2.18128 43. RY*( 4) H 3 0.00001 2.87480 44. RY*( 1) H 4 0.00094 0.56442 45. RY*( 2) H 4 0.00015 2.15632 46. RY*( 3) H 4 0.00005 2.18128 47. RY*( 4) H 4 0.00001 2.87480 48. RY*( 1) C 5 0.00206 0.66104 49. RY*( 2) C 5 0.00206 0.66104 50. RY*( 3) C 5 0.00093 1.05503 51. RY*( 4) C 5 0.00033 0.93860 52. RY*( 5) C 5 0.00001 2.27345 53. RY*( 6) C 5 0.00001 2.27264 54. RY*( 7) C 5 0.00001 2.27282 55. RY*( 8) C 5 0.00000 3.81377 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 0.56442 59. RY*( 2) H 6 0.00015 2.15632 60. RY*( 3) H 6 0.00005 2.18128 61. RY*( 4) H 6 0.00001 2.87480 62. RY*( 1) H 7 0.00094 0.56442 63. RY*( 2) H 7 0.00015 2.15632 64. RY*( 3) H 7 0.00005 2.18128 65. RY*( 4) H 7 0.00001 2.87480 66. RY*( 1) H 8 0.00094 0.56442 67. RY*( 2) H 8 0.00015 2.15632 68. RY*( 3) H 8 0.00005 2.18128 69. RY*( 4) H 8 0.00001 2.87480 70. RY*( 1) C 9 0.00206 0.66104 71. RY*( 2) C 9 0.00206 0.66104 72. RY*( 3) C 9 0.00093 1.05503 73. RY*( 4) C 9 0.00033 0.93860 74. RY*( 5) C 9 0.00001 2.27345 75. RY*( 6) C 9 0.00001 2.27264 76. RY*( 7) C 9 0.00001 2.27282 77. RY*( 8) C 9 0.00000 3.81377 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 0.56442 81. RY*( 2) H 10 0.00015 2.15632 82. RY*( 3) H 10 0.00005 2.18128 83. RY*( 4) H 10 0.00001 2.87480 84. RY*( 1) H 11 0.00094 0.56442 85. RY*( 2) H 11 0.00015 2.15632 86. RY*( 3) H 11 0.00005 2.18128 87. RY*( 4) H 11 0.00001 2.87480 88. RY*( 1) H 12 0.00094 0.56442 89. RY*( 2) H 12 0.00015 2.15632 90. RY*( 3) H 12 0.00005 2.18128 91. RY*( 4) H 12 0.00001 2.87480 92. RY*( 1) C 13 0.00206 0.66104 93. RY*( 2) C 13 0.00206 0.66104 94. RY*( 3) C 13 0.00093 1.05503 95. RY*( 4) C 13 0.00033 0.93860 96. RY*( 5) C 13 0.00001 2.27345 97. RY*( 6) C 13 0.00001 2.27264 98. RY*( 7) C 13 0.00001 2.27282 99. RY*( 8) C 13 0.00000 3.81377 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 0.56442 103. RY*( 2) H 14 0.00015 2.15632 104. RY*( 3) H 14 0.00005 2.18128 105. RY*( 4) H 14 0.00001 2.87480 106. RY*( 1) H 15 0.00094 0.56442 107. RY*( 2) H 15 0.00015 2.15632 108. RY*( 3) H 15 0.00005 2.18128 109. RY*( 4) H 15 0.00001 2.87480 110. RY*( 1) H 16 0.00094 0.56442 111. RY*( 2) H 16 0.00015 2.15632 112. RY*( 3) H 16 0.00005 2.18128 113. RY*( 4) H 16 0.00001 2.87480 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 0.61559 118. RY*( 5) P 17 0.00929 0.61559 119. RY*( 6) P 17 0.00132 0.72296 120. RY*( 7) P 17 0.00056 0.25630 121. RY*( 8) P 17 0.00056 0.25630 122. RY*( 9) P 17 0.00056 0.25630 123. RY*( 10) P 17 0.00002 2.81555 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 0.05758 0.28575 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 0.05758 0.28575 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 0.05758 0.28575 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 0.05758 0.28575 ------------------------------- Total Lewis 49.54630 ( 99.0926%) Valence non-Lewis 0.35516 ( 0.7103%) 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 -0.000000001 0.194495418 2 1 -0.011172267 -0.006450312 0.014638900 3 1 0.011172267 -0.006450312 0.014638900 4 1 0.000000000 0.012900623 0.014638900 5 6 0.000000000 -0.183372038 -0.064831807 6 1 -0.011172267 -0.015951791 0.001201779 7 1 0.000000000 -0.009501479 -0.017042458 8 1 0.011172267 -0.015951791 0.001201779 9 6 0.158804844 0.091686020 -0.064831806 10 1 0.008228523 0.004750740 -0.017042458 11 1 0.008228523 0.017651363 0.001201779 12 1 0.019400790 -0.001699572 0.001201779 13 6 -0.158804844 0.091686019 -0.064831806 14 1 -0.008228523 0.017651363 0.001201779 15 1 -0.008228523 0.004750740 -0.017042458 16 1 -0.019400790 -0.001699572 0.001201779 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.194495418 RMS 0.055285809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238412118 RMS 0.053312391 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=-2.60868482D-01 EMin= 4.60355314D-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)= 0.07364496 RMS(Int)= 0.00007477 Iteration 2 RMS(Cart)= 0.00005978 RMS(Int)= 0.00004434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004434 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R2 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R3 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R4 2.91018 0.23841 0.00000 0.14454 0.14454 3.05471 R5 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R6 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R7 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R8 2.91018 0.23841 0.00000 0.14454 0.14454 3.05471 R9 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R10 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R11 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R12 2.91018 0.23841 0.00000 0.14454 0.14454 3.05471 R13 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R14 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R15 2.02200 0.01704 0.00000 0.01483 0.01483 2.03684 R16 2.91018 0.23841 0.00000 0.14454 0.14454 3.05471 A1 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A2 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A3 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A4 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A5 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A6 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A7 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A8 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A9 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A10 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A11 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A12 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A13 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A14 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A15 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A16 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A17 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A18 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A19 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A20 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A21 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A22 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A23 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A24 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.238412 0.000450 NO RMS Force 0.053312 0.000300 NO Maximum Displacement 0.173423 0.001800 NO RMS Displacement 0.073651 0.001200 NO Predicted change in Energy=-1.158914D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.616485 2 1 0 -0.876102 -0.505818 1.988438 3 1 0 0.876102 -0.505818 1.988438 4 1 0 0.000000 1.011636 1.988438 5 6 0 0.000000 -1.524037 -0.538828 6 1 0 -0.876102 -2.043323 -0.185923 7 1 0 0.000000 -1.537505 -1.616592 8 1 0 0.876102 -2.043323 -0.185923 9 6 0 1.319854 0.762018 -0.538828 10 1 0 1.331519 0.768753 -1.616592 11 1 0 1.331519 1.780389 -0.185923 12 1 0 2.207621 0.262935 -0.185923 13 6 0 -1.319854 0.762018 -0.538828 14 1 0 -1.331519 1.780389 -0.185923 15 1 0 -1.331519 0.768753 -1.616592 16 1 0 -2.207621 0.262935 -0.185923 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077848 0.000000 3 H 1.077848 1.752205 0.000000 4 H 1.077848 1.752205 1.752205 0.000000 5 C 2.639709 2.862062 2.862062 3.580043 0.000000 6 H 2.862062 2.663037 3.187787 3.850737 1.077848 7 H 3.580043 3.850737 3.850737 4.415242 1.077848 8 H 2.862062 3.187787 2.663037 3.850737 1.077848 9 C 2.639709 3.580043 2.862062 2.862062 2.639709 10 H 3.580043 4.415242 3.850737 3.850737 2.862062 11 H 2.862062 3.850737 3.187787 2.663037 3.580043 12 H 2.862062 3.850737 2.663037 3.187787 2.862062 13 C 2.639709 2.862062 3.580043 2.862062 2.639709 14 H 2.862062 3.187787 3.850737 2.663037 3.580043 15 H 3.580043 3.850737 4.415242 3.850737 2.862062 16 H 2.862062 2.663037 3.850737 3.187787 2.862062 17 P 1.616485 2.230985 2.230985 2.230985 1.616485 6 7 8 9 10 6 H 0.000000 7 H 1.752205 0.000000 8 H 1.752205 1.752205 0.000000 9 C 3.580043 2.862062 2.862062 0.000000 10 H 3.850737 2.663037 3.187787 1.077848 0.000000 11 H 4.415242 3.850737 3.850737 1.077848 1.752205 12 H 3.850737 3.187787 2.663037 1.077848 1.752205 13 C 2.862062 2.862062 3.580043 2.639709 2.862062 14 H 3.850737 3.850737 4.415242 2.862062 3.187787 15 H 3.187787 2.663037 3.850737 2.862062 2.663037 16 H 2.663037 3.187787 3.850737 3.580043 3.850737 17 P 2.230985 2.230985 2.230985 1.616485 2.230985 11 12 13 14 15 11 H 0.000000 12 H 1.752205 0.000000 13 C 2.862062 3.580043 0.000000 14 H 2.663037 3.850737 1.077848 0.000000 15 H 3.187787 3.850737 1.077848 1.752205 0.000000 16 H 3.850737 4.415242 1.077848 1.752205 1.752205 17 P 2.230985 2.230985 1.616485 2.230985 2.230985 16 17 16 H 0.000000 17 P 2.230985 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 0.933278 0.933278 0.933278 2 1 0 0.322028 1.561024 1.561024 3 1 0 1.561024 0.322028 1.561024 4 1 0 1.561024 1.561024 0.322028 5 6 0 -0.933278 -0.933278 0.933278 6 1 0 -1.561024 -0.322028 1.561024 7 1 0 -1.561024 -1.561024 0.322028 8 1 0 -0.322028 -1.561024 1.561024 9 6 0 0.933278 -0.933278 -0.933278 10 1 0 0.322028 -1.561024 -1.561024 11 1 0 1.561024 -0.322028 -1.561024 12 1 0 1.561024 -1.561024 -0.322028 13 6 0 -0.933278 0.933278 -0.933278 14 1 0 -0.322028 1.561024 -1.561024 15 1 0 -1.561024 0.322028 -1.561024 16 1 0 -1.561024 1.561024 -0.322028 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0839806 4.0839806 4.0839806 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 288.4807815024 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rd year labs project\CMBPCH3-sym-Td-opt.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) = -500.737530191 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -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 0.112035806 2 1 -0.007818990 -0.004514296 0.008788375 3 1 0.007818990 -0.004514296 0.008788375 4 1 0.000000000 0.009028592 0.008788375 5 6 0.000000000 -0.105628371 -0.037345269 6 1 -0.007818990 -0.009790525 0.001326661 7 1 0.000000000 -0.005276229 -0.011441696 8 1 0.007818990 -0.009790525 0.001326661 9 6 0.091476852 0.052814186 -0.037345269 10 1 0.004569348 0.002638115 -0.011441696 11 1 0.004569348 0.011666706 0.001326661 12 1 0.012388338 -0.001876181 0.001326661 13 6 -0.091476853 0.052814185 -0.037345268 14 1 -0.004569348 0.011666706 0.001326661 15 1 -0.004569348 0.002638115 -0.011441696 16 1 -0.012388338 -0.001876181 0.001326661 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.112035806 RMS 0.031966005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138400931 RMS 0.031008860 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)= 0.10799047 RMS(Int)= 0.01972054 Iteration 2 RMS(Cart)= 0.03941088 RMS(Int)= 0.00024832 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024832 ClnCor: largest displacement from symmetrization is 3.45D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R2 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R3 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R4 3.05471 0.13840 0.28907 0.00000 0.28907 3.34378 R5 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R6 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R7 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R8 3.05471 0.13840 0.28907 0.00000 0.28907 3.34378 R9 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R10 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R11 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R12 3.05471 0.13840 0.28907 0.00000 0.28907 3.34378 R13 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R14 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R15 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R16 3.05471 0.13840 0.28907 0.00000 0.28907 3.34378 A1 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A2 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A3 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A4 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A5 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A6 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A7 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A8 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A9 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A10 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A11 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A12 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A13 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A14 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A15 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A16 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A17 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A18 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A19 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A20 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A21 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A22 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A23 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A24 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.138401 0.000450 NO RMS Force 0.031009 0.000300 NO Maximum Displacement 0.346641 0.001800 NO RMS Displacement 0.147223 0.001200 NO Predicted change in Energy=-4.694908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.769455 2 1 0 -0.880585 -0.508406 2.171872 3 1 0 0.880585 -0.508406 2.171872 4 1 0 0.000000 1.016812 2.171872 5 6 0 0.000000 -1.668258 -0.589818 6 1 0 -0.880585 -2.217130 -0.244628 7 1 0 0.000000 -1.708724 -1.682617 8 1 0 0.880585 -2.217130 -0.244628 9 6 0 1.444754 0.834129 -0.589818 10 1 0 1.479798 0.854362 -1.682617 11 1 0 1.479798 1.871174 -0.244628 12 1 0 2.360383 0.345956 -0.244628 13 6 0 -1.444754 0.834129 -0.589818 14 1 0 -1.479798 1.871174 -0.244628 15 1 0 -1.479798 0.854362 -1.682617 16 1 0 -2.360383 0.345956 -0.244628 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093548 0.000000 3 H 1.093548 1.761170 0.000000 4 H 1.093548 1.761170 1.761170 0.000000 5 C 2.889507 3.122118 3.122118 3.851822 0.000000 6 H 3.122118 2.959596 3.443970 4.131983 1.093548 7 H 3.851822 4.131983 4.131983 4.720766 1.093548 8 H 3.122118 3.443970 2.959596 4.131983 1.093548 9 C 2.889507 3.851822 3.122118 3.122118 2.889507 10 H 3.851822 4.720766 4.131983 4.131983 3.122118 11 H 3.122118 4.131983 3.443970 2.959596 3.851822 12 H 3.122118 4.131983 2.959596 3.443970 3.122118 13 C 2.889507 3.122118 3.851822 3.122118 2.889507 14 H 3.122118 3.443970 4.131983 2.959596 3.851822 15 H 3.851822 4.131983 4.720766 4.131983 3.122118 16 H 3.122118 2.959596 4.131983 3.443970 3.122118 17 P 1.769455 2.398111 2.398111 2.398111 1.769455 6 7 8 9 10 6 H 0.000000 7 H 1.761170 0.000000 8 H 1.761170 1.761170 0.000000 9 C 3.851822 3.122118 3.122118 0.000000 10 H 4.131983 2.959596 3.443970 1.093548 0.000000 11 H 4.720766 4.131983 4.131983 1.093548 1.761170 12 H 4.131983 3.443970 2.959596 1.093548 1.761170 13 C 3.122118 3.122118 3.851822 2.889507 3.122118 14 H 4.131983 4.131983 4.720766 3.122118 3.443970 15 H 3.443970 2.959596 4.131983 3.122118 2.959596 16 H 2.959596 3.443970 4.131983 3.851822 4.131983 17 P 2.398111 2.398111 2.398111 1.769455 2.398111 11 12 13 14 15 11 H 0.000000 12 H 1.761170 0.000000 13 C 3.122118 3.851822 0.000000 14 H 2.959596 4.131983 1.093548 0.000000 15 H 3.443970 4.131983 1.093548 1.761170 0.000000 16 H 4.131983 4.720766 1.093548 1.761170 1.761170 17 P 2.398111 2.398111 1.769455 2.398111 2.398111 16 17 16 H 0.000000 17 P 2.398111 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 1.021595 1.021595 1.021595 2 1 0 0.423708 1.669043 1.669043 3 1 0 1.669043 0.423708 1.669043 4 1 0 1.669043 1.669043 0.423708 5 6 0 -1.021595 -1.021595 1.021595 6 1 0 -1.669043 -0.423708 1.669043 7 1 0 -1.669043 -1.669043 0.423708 8 1 0 -0.423708 -1.669043 1.669043 9 6 0 1.021595 -1.021595 -1.021595 10 1 0 0.423708 -1.669043 -1.669043 11 1 0 1.669043 -0.423708 -1.669043 12 1 0 1.669043 -1.669043 -0.423708 13 6 0 -1.021595 1.021595 -1.021595 14 1 0 -0.423708 1.669043 -1.669043 15 1 0 -1.669043 0.423708 -1.669043 16 1 0 -1.669043 1.669043 -0.423708 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4483084 3.4483084 3.4483084 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 267.4210309326 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rd year labs project\CMBPCH3-sym-Td-opt.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) = -500.823022501 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.025464854 2 1 -0.001306307 -0.000754197 -0.002236776 3 1 0.001306307 -0.000754197 -0.002236776 4 1 0.000000000 0.001508394 -0.002236776 5 6 0.000000000 -0.024008494 -0.008488285 6 1 -0.001306307 0.001857454 0.001456656 7 1 0.000000000 0.002611650 -0.000676535 8 1 0.001306307 0.001857454 0.001456656 9 6 0.020791966 0.012004247 -0.008488285 10 1 -0.002261756 -0.001305825 -0.000676535 11 1 -0.002261756 0.000202568 0.001456655 12 1 -0.000955448 -0.002060022 0.001456655 13 6 -0.020791966 0.012004247 -0.008488285 14 1 0.002261756 0.000202568 0.001456655 15 1 0.002261756 -0.001305825 -0.000676535 16 1 0.000955448 -0.002060022 0.001456655 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025464854 RMS 0.007250661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018754526 RMS 0.004384019 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 0.16449 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 --- 0.37561 0.41174 0.64821 0.64821 0.64821 RFO step: Lambda=-1.85315984D-03 EMin= 4.60355314D-02 Quartic linear search produced a step of 0.22278. Iteration 1 RMS(Cart)= 0.02471955 RMS(Int)= 0.00015004 Iteration 2 RMS(Cart)= 0.00014416 RMS(Int)= 0.00009189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009189 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R2 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R3 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R4 3.34378 0.01875 0.06440 0.00869 0.07309 3.41687 R5 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R6 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R7 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R8 3.34378 0.01875 0.06440 0.00869 0.07309 3.41687 R9 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R10 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R11 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R12 3.34378 0.01875 0.06440 0.00869 0.07309 3.41687 R13 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R14 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R15 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R16 3.34378 0.01875 0.06440 0.00869 0.07309 3.41687 A1 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A2 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A3 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A4 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A5 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A6 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A7 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A8 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A9 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A10 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A11 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A12 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A13 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A14 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A15 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A16 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A17 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A18 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A19 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A20 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A21 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A22 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A23 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A24 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018755 0.000450 NO RMS Force 0.004384 0.000300 NO Maximum Displacement 0.073090 0.001800 NO RMS Displacement 0.024611 0.001200 NO Predicted change in Energy=-1.927636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.808132 2 1 0 -0.887840 -0.512595 2.196166 3 1 0 0.887840 -0.512595 2.196166 4 1 0 0.000000 1.025189 2.196166 5 6 0 0.000000 -1.704723 -0.602711 6 1 0 -0.887840 -2.241430 -0.248776 7 1 0 0.000000 -1.728835 -1.698613 8 1 0 0.887840 -2.241430 -0.248776 9 6 0 1.476334 0.852362 -0.602711 10 1 0 1.497215 0.864418 -1.698613 11 1 0 1.497215 1.889607 -0.248776 12 1 0 2.385055 0.351823 -0.248776 13 6 0 -1.476334 0.852362 -0.602711 14 1 0 -1.497215 1.889607 -0.248776 15 1 0 -1.497215 0.864418 -1.698613 16 1 0 -2.385055 0.351823 -0.248776 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096167 0.000000 3 H 1.096167 1.775680 0.000000 4 H 1.096167 1.775680 1.775680 0.000000 5 C 2.952668 3.169091 3.169091 3.909748 0.000000 6 H 3.169091 2.994430 3.481329 4.175740 1.096167 7 H 3.909748 4.175740 4.175740 4.770110 1.096167 8 H 3.169091 3.481329 2.994430 4.175740 1.096167 9 C 2.952668 3.909748 3.169091 3.169091 2.952668 10 H 3.909748 4.770110 4.175740 4.175740 3.169091 11 H 3.169091 4.175740 3.481329 2.994430 3.909748 12 H 3.169091 4.175740 2.994430 3.481329 3.169091 13 C 2.952668 3.169091 3.909748 3.169091 2.952668 14 H 3.169091 3.481329 4.175740 2.994430 3.909748 15 H 3.909748 4.175740 4.770110 4.175740 3.169091 16 H 3.169091 2.994430 4.175740 3.481329 3.169091 17 P 1.808132 2.423666 2.423666 2.423666 1.808132 6 7 8 9 10 6 H 0.000000 7 H 1.775680 0.000000 8 H 1.775680 1.775680 0.000000 9 C 3.909748 3.169091 3.169091 0.000000 10 H 4.175740 2.994430 3.481329 1.096167 0.000000 11 H 4.770110 4.175740 4.175740 1.096167 1.775680 12 H 4.175740 3.481329 2.994430 1.096167 1.775680 13 C 3.169091 3.169091 3.909748 2.952668 3.169091 14 H 4.175740 4.175740 4.770110 3.169091 3.481329 15 H 3.481329 2.994430 4.175740 3.169091 2.994430 16 H 2.994430 3.481329 4.175740 3.909748 4.175740 17 P 2.423666 2.423666 2.423666 1.808132 2.423666 11 12 13 14 15 11 H 0.000000 12 H 1.775680 0.000000 13 C 3.169091 3.909748 0.000000 14 H 2.994430 4.175740 1.096167 0.000000 15 H 3.481329 4.175740 1.096167 1.775680 0.000000 16 H 4.175740 4.770110 1.096167 1.775680 1.775680 17 P 2.423666 2.423666 1.808132 2.423666 2.423666 16 17 16 H 0.000000 17 P 2.423666 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 1.043926 1.043926 1.043926 2 1 0 0.430893 1.686489 1.686489 3 1 0 1.686489 0.430893 1.686489 4 1 0 1.686489 1.686489 0.430893 5 6 0 -1.043926 -1.043926 1.043926 6 1 0 -1.686489 -0.430893 1.686489 7 1 0 -1.686489 -1.686489 0.430893 8 1 0 -0.430893 -1.686489 1.686489 9 6 0 1.043926 -1.043926 -1.043926 10 1 0 0.430893 -1.686489 -1.686489 11 1 0 1.686489 -0.430893 -1.686489 12 1 0 1.686489 -1.686489 -0.430893 13 6 0 -1.043926 1.043926 -1.043926 14 1 0 -0.430893 1.686489 -1.686489 15 1 0 -1.686489 0.430893 -1.686489 16 1 0 -1.686489 1.686489 -0.430893 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3253011 3.3253011 3.3253011 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 263.1480911915 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rd year labs project\CMBPCH3-sym-Td-opt.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) = -500.826744498 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.008437165 2 1 0.000776098 0.000448081 -0.002142169 3 1 -0.000776098 0.000448081 -0.002142169 4 1 0.000000000 -0.000896161 -0.002142169 5 6 0.000000000 -0.007954636 -0.002812388 6 1 0.000776098 0.002169016 0.000291602 7 1 0.000000000 0.001720935 0.001558965 8 1 -0.000776098 0.002169016 0.000291602 9 6 0.006888917 0.003977318 -0.002812388 10 1 -0.001490374 -0.000860468 0.001558965 11 1 -0.001490374 -0.001756629 0.000291602 12 1 -0.002266472 -0.000412387 0.000291602 13 6 -0.006888917 0.003977318 -0.002812388 14 1 0.001490374 -0.001756629 0.000291602 15 1 0.001490374 -0.000860468 0.001558965 16 1 0.002266472 -0.000412387 0.000291602 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437165 RMS 0.002617614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010659 RMS 0.001193019 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= -3.72D-03 DEPred=-1.93D-03 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9667D-01 Trust test= 1.93D+00 RLast= 1.66D-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 0.08399 0.08399 0.08399 Eigenvalues --- 0.08399 0.08399 0.08399 0.08399 0.08399 Eigenvalues --- 0.13929 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 0.27965 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 0.38381 0.64821 0.64821 0.64821 RFO step: Lambda=-4.89672349D-04 EMin= 4.60355314D-02 Quartic linear search produced a step of 0.23816. Iteration 1 RMS(Cart)= 0.00558479 RMS(Int)= 0.00009180 Iteration 2 RMS(Cart)= 0.00007838 RMS(Int)= 0.00005790 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005790 ClnCor: largest displacement from symmetrization is 1.73D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R2 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R3 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R4 3.41687 0.00201 0.01741 -0.00102 0.01638 3.43326 R5 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R6 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R7 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R8 3.41687 0.00201 0.01741 -0.00102 0.01638 3.43326 R9 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R10 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R11 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R12 3.41687 0.00201 0.01741 -0.00102 0.01638 3.43326 R13 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R14 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R15 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R16 3.41687 0.00201 0.01741 -0.00102 0.01638 3.43326 A1 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A2 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A3 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A4 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A5 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A6 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A7 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A8 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A9 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A10 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A11 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A12 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A13 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A14 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A15 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A16 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A17 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A18 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A19 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A20 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A21 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A22 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A23 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A24 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.016383 0.001800 NO RMS Displacement 0.005611 0.001200 NO Predicted change in Energy=-3.460780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816802 2 1 0 -0.890308 -0.514020 2.190963 3 1 0 0.890308 -0.514020 2.190963 4 1 0 0.000000 1.028040 2.190963 5 6 0 0.000000 -1.712897 -0.605601 6 1 0 -0.890308 -2.237000 -0.245698 7 1 0 0.000000 -1.722980 -1.699566 8 1 0 0.890308 -2.237000 -0.245698 9 6 0 1.483412 0.856449 -0.605601 10 1 0 1.492144 0.861490 -1.699566 11 1 0 1.492144 1.889530 -0.245698 12 1 0 2.382453 0.347470 -0.245698 13 6 0 -1.483412 0.856449 -0.605601 14 1 0 -1.492144 1.889530 -0.245698 15 1 0 -1.492144 0.861490 -1.699566 16 1 0 -2.382453 0.347470 -0.245698 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094012 0.000000 3 H 1.094012 1.780617 0.000000 4 H 1.094012 1.780617 1.780617 0.000000 5 C 2.966825 3.170288 3.170288 3.915802 0.000000 6 H 3.170288 2.984289 3.475137 4.170186 1.094012 7 H 3.915802 4.170186 4.170186 4.764906 1.094012 8 H 3.170288 3.475137 2.984289 4.170186 1.094012 9 C 2.966825 3.915802 3.170288 3.170288 2.966825 10 H 3.915802 4.764906 4.170186 4.170186 3.170288 11 H 3.170288 4.170186 3.475137 2.984289 3.915802 12 H 3.170288 4.170186 2.984289 3.475137 3.170288 13 C 2.966825 3.170288 3.915802 3.170288 2.966825 14 H 3.170288 3.475137 4.170186 2.984289 3.915802 15 H 3.915802 4.170186 4.764906 4.170186 3.170288 16 H 3.170288 2.984289 4.170186 3.475137 3.170288 17 P 1.816802 2.420162 2.420162 2.420162 1.816802 6 7 8 9 10 6 H 0.000000 7 H 1.780617 0.000000 8 H 1.780617 1.780617 0.000000 9 C 3.915802 3.170288 3.170288 0.000000 10 H 4.170186 2.984289 3.475137 1.094012 0.000000 11 H 4.764906 4.170186 4.170186 1.094012 1.780617 12 H 4.170186 3.475137 2.984289 1.094012 1.780617 13 C 3.170288 3.170288 3.915802 2.966825 3.170288 14 H 4.170186 4.170186 4.764906 3.170288 3.475137 15 H 3.475137 2.984289 4.170186 3.170288 2.984289 16 H 2.984289 3.475137 4.170186 3.915802 4.170186 17 P 2.420162 2.420162 2.420162 1.816802 2.420162 11 12 13 14 15 11 H 0.000000 12 H 1.780617 0.000000 13 C 3.170288 3.915802 0.000000 14 H 2.984289 4.170186 1.094012 0.000000 15 H 3.475137 4.170186 1.094012 1.780617 0.000000 16 H 4.170186 4.764906 1.094012 1.780617 1.780617 17 P 2.420162 2.420162 1.816802 2.420162 2.420162 16 17 16 H 0.000000 17 P 2.420162 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 1.048931 1.048931 1.048931 2 1 0 0.425562 1.684649 1.684649 3 1 0 1.684649 0.425562 1.684649 4 1 0 1.684649 1.684649 0.425562 5 6 0 -1.048931 -1.048931 1.048931 6 1 0 -1.684649 -0.425562 1.684649 7 1 0 -1.684649 -1.684649 0.425562 8 1 0 -0.425562 -1.684649 1.684649 9 6 0 1.048931 -1.048931 -1.048931 10 1 0 0.425562 -1.684649 -1.684649 11 1 0 1.684649 -0.425562 -1.684649 12 1 0 1.684649 -1.684649 -0.425562 13 6 0 -1.048931 1.048931 -1.048931 14 1 0 -0.425562 1.684649 -1.684649 15 1 0 -1.684649 0.425562 -1.684649 16 1 0 -1.684649 1.684649 -0.425562 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3063997 3.3063997 3.3063997 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 262.5671652207 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rd year labs project\CMBPCH3-sym-Td-opt.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) = -500.827161571 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000938975 2 1 0.000283551 0.000163708 -0.000424718 3 1 -0.000283551 0.000163708 -0.000424718 4 1 0.000000000 -0.000327416 -0.000424718 5 6 0.000000000 -0.000885275 -0.000312992 6 1 0.000283551 0.000454997 -0.000012773 7 1 0.000000000 0.000291289 0.000450264 8 1 -0.000283551 0.000454997 -0.000012773 9 6 0.000766670 0.000442637 -0.000312992 10 1 -0.000252264 -0.000145645 0.000450264 11 1 -0.000252264 -0.000473061 -0.000012773 12 1 -0.000535814 0.000018064 -0.000012773 13 6 -0.000766670 0.000442637 -0.000312992 14 1 0.000252264 -0.000473061 -0.000012773 15 1 0.000252264 -0.000145645 0.000450264 16 1 0.000535814 0.000018064 -0.000012773 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938975 RMS 0.000369890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452929 RMS 0.000246557 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= -4.17D-04 DEPred=-3.46D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 8.4853D-01 2.1887D-01 Trust test= 1.21D+00 RLast= 7.30D-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 0.08497 0.08497 0.08497 Eigenvalues --- 0.08497 0.08497 0.08497 0.08497 0.08497 Eigenvalues --- 0.11690 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 0.28933 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 0.37569 0.64821 0.64821 0.64821 RFO step: Lambda=-9.23073242D-06 EMin= 4.60355314D-02 Quartic linear search produced a step of 0.14101. Iteration 1 RMS(Cart)= 0.00172766 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 ClnCor: largest displacement from symmetrization is 1.73D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R2 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R3 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R4 3.43326 -0.00034 0.00231 -0.00223 0.00008 3.43334 R5 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R6 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R7 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R8 3.43326 -0.00034 0.00231 -0.00223 0.00008 3.43334 R9 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R10 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R11 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R12 3.43326 -0.00034 0.00231 -0.00223 0.00008 3.43334 R13 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R14 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R15 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R16 3.43326 -0.00034 0.00231 -0.00223 0.00008 3.43334 A1 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A2 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A3 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A4 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A5 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A6 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A7 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A8 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A9 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A10 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A11 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A12 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A13 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A14 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A15 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A16 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A17 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A18 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A19 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A20 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A21 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A22 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A23 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A24 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.004511 0.001800 NO RMS Displacement 0.001729 0.001200 NO Predicted change in Energy=-1.109800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816845 2 1 0 -0.890435 -0.514093 2.188576 3 1 0 0.890435 -0.514093 2.188576 4 1 0 0.000000 1.028185 2.188576 5 6 0 0.000000 -1.712937 -0.605615 6 1 0 -0.890435 -2.234773 -0.244834 7 1 0 0.000000 -1.720681 -1.698908 8 1 0 0.890435 -2.234773 -0.244834 9 6 0 1.483447 0.856469 -0.605615 10 1 0 1.490153 0.860340 -1.698908 11 1 0 1.490153 1.888526 -0.244834 12 1 0 2.380588 0.346248 -0.244834 13 6 0 -1.483447 0.856469 -0.605615 14 1 0 -1.490153 1.888526 -0.244834 15 1 0 -1.490153 0.860340 -1.698908 16 1 0 -2.380588 0.346248 -0.244834 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093320 0.000000 3 H 1.093320 1.780869 0.000000 4 H 1.093320 1.780869 1.780869 0.000000 5 C 2.966895 3.168218 3.168218 3.914238 0.000000 6 H 3.168218 2.980306 3.471847 4.166684 1.093320 7 H 3.914238 4.166684 4.166684 4.761176 1.093320 8 H 3.168218 3.471847 2.980306 4.166684 1.093320 9 C 2.966895 3.914238 3.168218 3.168218 2.966895 10 H 3.914238 4.761176 4.166684 4.166684 3.168218 11 H 3.168218 4.166684 3.471847 2.980306 3.914238 12 H 3.168218 4.166684 2.980306 3.471847 3.168218 13 C 2.966895 3.168218 3.914238 3.168218 2.966895 14 H 3.168218 3.471847 4.166684 2.980306 3.914238 15 H 3.914238 4.166684 4.761176 4.166684 3.168218 16 H 3.168218 2.980306 4.166684 3.471847 3.168218 17 P 1.816845 2.418063 2.418063 2.418063 1.816845 6 7 8 9 10 6 H 0.000000 7 H 1.780869 0.000000 8 H 1.780869 1.780869 0.000000 9 C 3.914238 3.168218 3.168218 0.000000 10 H 4.166684 2.980306 3.471847 1.093320 0.000000 11 H 4.761176 4.166684 4.166684 1.093320 1.780869 12 H 4.166684 3.471847 2.980306 1.093320 1.780869 13 C 3.168218 3.168218 3.914238 2.966895 3.168218 14 H 4.166684 4.166684 4.761176 3.168218 3.471847 15 H 3.471847 2.980306 4.166684 3.168218 2.980306 16 H 2.980306 3.471847 4.166684 3.914238 4.166684 17 P 2.418063 2.418063 2.418063 1.816845 2.418063 11 12 13 14 15 11 H 0.000000 12 H 1.780869 0.000000 13 C 3.168218 3.914238 0.000000 14 H 2.980306 4.166684 1.093320 0.000000 15 H 3.471847 4.166684 1.093320 1.780869 0.000000 16 H 4.166684 4.761176 1.093320 1.780869 1.780869 17 P 2.418063 2.418063 1.816845 2.418063 2.418063 16 17 16 H 0.000000 17 P 2.418063 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 1.048956 1.048956 1.048956 2 1 0 0.424065 1.683330 1.683330 3 1 0 1.683330 0.424065 1.683330 4 1 0 1.683330 1.683330 0.424065 5 6 0 -1.048956 -1.048956 1.048956 6 1 0 -1.683330 -0.424065 1.683330 7 1 0 -1.683330 -1.683330 0.424065 8 1 0 -0.424065 -1.683330 1.683330 9 6 0 1.048956 -1.048956 -1.048956 10 1 0 0.424065 -1.683330 -1.683330 11 1 0 1.683330 -0.424065 -1.683330 12 1 0 1.683330 -1.683330 -0.424065 13 6 0 -1.048956 1.048956 -1.048956 14 1 0 -0.424065 1.683330 -1.683330 15 1 0 -1.683330 0.424065 -1.683330 16 1 0 -1.683330 1.683330 -0.424065 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080638 3.3080638 3.3080638 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 262.6467113376 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rd year labs project\CMBPCH3-sym-Td-opt.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) = -500.827173408 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 -0.000050436 2 1 0.000021612 0.000012478 -0.000029070 3 1 -0.000021612 0.000012478 -0.000029070 4 1 0.000000000 -0.000024955 -0.000029070 5 6 0.000000000 0.000047552 0.000016812 6 1 0.000021612 0.000031567 -0.000002074 7 1 0.000000000 0.000019089 0.000033218 8 1 -0.000021612 0.000031567 -0.000002074 9 6 -0.000041181 -0.000023776 0.000016812 10 1 -0.000016532 -0.000009545 0.000033218 11 1 -0.000016532 -0.000034500 -0.000002074 12 1 -0.000038144 0.000002933 -0.000002074 13 6 0.000041181 -0.000023776 0.000016812 14 1 0.000016532 -0.000034500 -0.000002074 15 1 0.000016532 -0.000009545 0.000033218 16 1 0.000038144 0.000002933 -0.000002074 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050436 RMS 0.000023343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137647 RMS 0.000034589 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= -1.18D-05 DEPred=-1.11D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4429D-02 Trust test= 1.07D+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 0.08513 0.08513 0.08513 Eigenvalues --- 0.08513 0.08513 0.08513 0.08513 0.08513 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 0.26225 Eigenvalues --- 0.36488 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=-1.89251903D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07135 -0.07135 Iteration 1 RMS(Cart)= 0.00029807 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R2 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R3 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R4 3.43334 -0.00014 0.00001 -0.00053 -0.00052 3.43282 R5 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R6 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R7 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R8 3.43334 -0.00014 0.00001 -0.00053 -0.00052 3.43282 R9 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R10 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R11 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R12 3.43334 -0.00014 0.00001 -0.00053 -0.00052 3.43282 R13 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R14 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R15 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R16 3.43334 -0.00014 0.00001 -0.00053 -0.00052 3.43282 A1 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A2 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A3 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A4 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A5 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A6 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A7 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A8 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A9 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A10 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A11 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A12 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A13 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A14 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A15 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A16 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A17 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A18 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A19 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A20 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A21 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A22 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A23 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A24 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.829306D-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) 1.8168 -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) 1.8168 -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) 1.8168 -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) 1.8168 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0624 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.877 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0624 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.877 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.877 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0624 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0624 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.877 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0624 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.877 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.877 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0624 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0624 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.877 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0624 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.877 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.877 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0624 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0624 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.877 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0624 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.877 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.877 -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) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816845 2 1 0 -0.890435 -0.514093 2.188576 3 1 0 0.890435 -0.514093 2.188576 4 1 0 0.000000 1.028185 2.188576 5 6 0 0.000000 -1.712937 -0.605615 6 1 0 -0.890435 -2.234773 -0.244834 7 1 0 0.000000 -1.720681 -1.698908 8 1 0 0.890435 -2.234773 -0.244834 9 6 0 1.483447 0.856469 -0.605615 10 1 0 1.490153 0.860340 -1.698908 11 1 0 1.490153 1.888526 -0.244834 12 1 0 2.380588 0.346248 -0.244834 13 6 0 -1.483447 0.856469 -0.605615 14 1 0 -1.490153 1.888526 -0.244834 15 1 0 -1.490153 0.860340 -1.698908 16 1 0 -2.380588 0.346248 -0.244834 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093320 0.000000 3 H 1.093320 1.780869 0.000000 4 H 1.093320 1.780869 1.780869 0.000000 5 C 2.966895 3.168218 3.168218 3.914238 0.000000 6 H 3.168218 2.980306 3.471847 4.166684 1.093320 7 H 3.914238 4.166684 4.166684 4.761176 1.093320 8 H 3.168218 3.471847 2.980306 4.166684 1.093320 9 C 2.966895 3.914238 3.168218 3.168218 2.966895 10 H 3.914238 4.761176 4.166684 4.166684 3.168218 11 H 3.168218 4.166684 3.471847 2.980306 3.914238 12 H 3.168218 4.166684 2.980306 3.471847 3.168218 13 C 2.966895 3.168218 3.914238 3.168218 2.966895 14 H 3.168218 3.471847 4.166684 2.980306 3.914238 15 H 3.914238 4.166684 4.761176 4.166684 3.168218 16 H 3.168218 2.980306 4.166684 3.471847 3.168218 17 P 1.816845 2.418063 2.418063 2.418063 1.816845 6 7 8 9 10 6 H 0.000000 7 H 1.780869 0.000000 8 H 1.780869 1.780869 0.000000 9 C 3.914238 3.168218 3.168218 0.000000 10 H 4.166684 2.980306 3.471847 1.093320 0.000000 11 H 4.761176 4.166684 4.166684 1.093320 1.780869 12 H 4.166684 3.471847 2.980306 1.093320 1.780869 13 C 3.168218 3.168218 3.914238 2.966895 3.168218 14 H 4.166684 4.166684 4.761176 3.168218 3.471847 15 H 3.471847 2.980306 4.166684 3.168218 2.980306 16 H 2.980306 3.471847 4.166684 3.914238 4.166684 17 P 2.418063 2.418063 2.418063 1.816845 2.418063 11 12 13 14 15 11 H 0.000000 12 H 1.780869 0.000000 13 C 3.168218 3.914238 0.000000 14 H 2.980306 4.166684 1.093320 0.000000 15 H 3.471847 4.166684 1.093320 1.780869 0.000000 16 H 4.166684 4.761176 1.093320 1.780869 1.780869 17 P 2.418063 2.418063 1.816845 2.418063 2.418063 16 17 16 H 0.000000 17 P 2.418063 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 1.048956 1.048956 1.048956 2 1 0 0.424065 1.683330 1.683330 3 1 0 1.683330 0.424065 1.683330 4 1 0 1.683330 1.683330 0.424065 5 6 0 -1.048956 -1.048956 1.048956 6 1 0 -1.683330 -0.424065 1.683330 7 1 0 -1.683330 -1.683330 0.424065 8 1 0 -0.424065 -1.683330 1.683330 9 6 0 1.048956 -1.048956 -1.048956 10 1 0 0.424065 -1.683330 -1.683330 11 1 0 1.683330 -0.424065 -1.683330 12 1 0 1.683330 -1.683330 -0.424065 13 6 0 -1.048956 1.048956 -1.048956 14 1 0 -0.424065 1.683330 -1.683330 15 1 0 -1.683330 0.424065 -1.683330 16 1 0 -1.683330 1.683330 -0.424065 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080638 3.3080638 3.3080638 ********************************************************************** 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 -- -77.34275 -10.37620 -10.37620 -10.37620 -10.37619 Alpha occ. eigenvalues -- -6.80817 -4.96971 -4.96971 -4.96971 -0.99267 Alpha occ. eigenvalues -- -0.89083 -0.89083 -0.89083 -0.73286 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60234 -0.60234 -0.57886 Alpha occ. eigenvalues -- -0.57886 -0.57886 -0.53916 -0.53916 -0.53916 Alpha virt. eigenvalues -- -0.11008 -0.11008 -0.11008 -0.10167 -0.05127 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03836 -0.03836 -0.03836 Alpha virt. eigenvalues -- 0.00625 0.00625 0.00625 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19732 0.19732 0.19732 0.24749 Alpha virt. eigenvalues -- 0.24749 0.29692 0.43556 0.43556 0.43556 Alpha virt. eigenvalues -- 0.46710 0.46710 0.46710 0.47363 0.56970 Alpha virt. eigenvalues -- 0.56970 0.57674 0.57674 0.57674 0.68540 Alpha virt. eigenvalues -- 0.68540 0.68540 0.69744 0.69744 0.69744 Alpha virt. eigenvalues -- 0.71090 0.71588 0.71588 0.71588 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81613 0.81613 1.09579 Alpha virt. eigenvalues -- 1.09579 1.09579 1.22834 1.22834 1.22834 Alpha virt. eigenvalues -- 1.23822 1.30738 1.30738 1.50595 1.50595 Alpha virt. eigenvalues -- 1.50595 1.75100 1.85204 1.85204 1.85204 Alpha virt. eigenvalues -- 1.85302 1.87362 1.87362 1.87947 1.87947 Alpha virt. eigenvalues -- 1.87947 1.93232 1.93232 1.93232 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14727 2.14727 2.14727 Alpha virt. eigenvalues -- 2.19163 2.19163 2.19163 2.19470 2.19470 Alpha virt. eigenvalues -- 2.41846 2.47393 2.47393 2.47393 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65367 2.67372 Alpha virt. eigenvalues -- 2.67372 2.67372 2.95825 3.00669 3.00669 Alpha virt. eigenvalues -- 3.00669 3.22435 3.22435 3.22435 3.24305 Alpha virt. eigenvalues -- 3.24305 3.25123 3.25123 3.25123 3.34988 Alpha virt. eigenvalues -- 4.26254 4.27344 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34275 -10.37620 -10.37620 -10.37620 -10.37619 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 19 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 20 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0.00637 135 5YY 0.00000 0.00000 0.00000 -0.00058 0.00637 136 5ZZ 0.00000 0.00000 0.00000 -0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00637 137 5XY 0.00000 0.01563 138 5XZ 0.00000 0.00000 0.01563 139 5YZ 0.00000 0.00000 0.00000 0.01563 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68073 3 2PX 0.71145 4 2PY 0.71145 5 2PZ 0.71145 6 3S 0.69089 7 3PX 0.34134 8 3PY 0.34134 9 3PZ 0.34134 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51538 17 2S 0.27860 18 3PX 0.00399 19 3PY 0.00442 20 3PZ 0.00442 21 3 H 1S 0.51538 22 2S 0.27860 23 3PX 0.00442 24 3PY 0.00399 25 3PZ 0.00442 26 4 H 1S 0.51538 27 2S 0.27860 28 3PX 0.00442 29 3PY 0.00442 30 3PZ 0.00399 31 5 C 1S 1.99197 32 2S 0.68073 33 2PX 0.71145 34 2PY 0.71145 35 2PZ 0.71145 36 3S 0.69089 37 3PX 0.34134 38 3PY 0.34134 39 3PZ 0.34134 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51538 47 2S 0.27860 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68073 63 2PX 0.71145 64 2PY 0.71145 65 2PZ 0.71145 66 3S 0.69089 67 3PX 0.34134 68 3PY 0.34134 69 3PZ 0.34134 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51538 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68073 93 2PX 0.71145 94 2PY 0.71145 95 2PZ 0.71145 96 3S 0.69089 97 3PX 0.34134 98 3PY 0.34134 99 3PZ 0.34134 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51538 107 2S 0.27860 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51538 112 2S 0.27860 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51538 117 2S 0.27860 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21038 127 3PX 0.79622 128 3PY 0.79622 129 3PZ 0.79622 130 4S 0.15053 131 4PX 0.13244 132 4PY 0.13244 133 4PZ 0.13244 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05757 138 5XZ 0.05757 139 5YZ 0.05757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135309 0.377534 0.377534 0.377534 -0.032221 -0.001794 2 H 0.377534 0.484087 -0.016333 -0.016333 -0.001794 0.000788 3 H 0.377534 -0.016333 0.484087 -0.016333 -0.001794 -0.000137 4 H 0.377534 -0.016333 -0.016333 0.484087 0.001668 0.000006 5 C -0.032221 -0.001794 -0.001794 0.001668 5.135309 0.377534 6 H -0.001794 0.000788 -0.000137 0.000006 0.377534 0.484087 7 H 0.001668 0.000006 0.000006 -0.000029 0.377534 -0.016333 8 H -0.001794 -0.000137 0.000788 0.000006 0.377534 -0.016333 9 C -0.032221 0.001668 -0.001794 -0.001794 -0.032221 0.001668 10 H 0.001668 -0.000029 0.000006 0.000006 -0.001794 0.000006 11 H -0.001794 0.000006 -0.000137 0.000788 0.001668 -0.000029 12 H -0.001794 0.000006 0.000788 -0.000137 -0.001794 0.000006 13 C -0.032221 -0.001794 0.001668 -0.001794 -0.032221 -0.001794 14 H -0.001794 -0.000137 0.000006 0.000788 0.001668 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001794 -0.000137 16 H -0.001794 0.000788 0.000006 -0.000137 -0.001794 0.000788 17 P 0.344997 -0.021519 -0.021519 -0.021519 0.344997 -0.021519 7 8 9 10 11 12 1 C 0.001668 -0.001794 -0.032221 0.001668 -0.001794 -0.001794 2 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 3 H 0.000006 0.000788 -0.001794 0.000006 -0.000137 0.000788 4 H -0.000029 0.000006 -0.001794 0.000006 0.000788 -0.000137 5 C 0.377534 0.377534 -0.032221 -0.001794 0.001668 -0.001794 6 H -0.016333 -0.016333 0.001668 0.000006 -0.000029 0.000006 7 H 0.484087 -0.016333 -0.001794 0.000788 0.000006 -0.000137 8 H -0.016333 0.484087 -0.001794 -0.000137 0.000006 0.000788 9 C -0.001794 -0.001794 5.135309 0.377534 0.377534 0.377534 10 H 0.000788 -0.000137 0.377534 0.484087 -0.016333 -0.016333 11 H 0.000006 0.000006 0.377534 -0.016333 0.484087 -0.016333 12 H -0.000137 0.000788 0.377534 -0.016333 -0.016333 0.484087 13 C -0.001794 0.001668 -0.032221 -0.001794 -0.001794 0.001668 14 H 0.000006 -0.000029 -0.001794 -0.000137 0.000788 0.000006 15 H 0.000788 0.000006 -0.001794 0.000788 -0.000137 0.000006 16 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021519 -0.021519 0.344997 -0.021519 -0.021519 -0.021519 13 14 15 16 17 1 C -0.032221 -0.001794 0.001668 -0.001794 0.344997 2 H -0.001794 -0.000137 0.000006 0.000788 -0.021519 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021519 4 H -0.001794 0.000788 0.000006 -0.000137 -0.021519 5 C -0.032221 0.001668 -0.001794 -0.001794 0.344997 6 H -0.001794 0.000006 -0.000137 0.000788 -0.021519 7 H -0.001794 0.000006 0.000788 -0.000137 -0.021519 8 H 0.001668 -0.000029 0.000006 0.000006 -0.021519 9 C -0.032221 -0.001794 -0.001794 0.001668 0.344997 10 H -0.001794 -0.000137 0.000788 0.000006 -0.021519 11 H -0.001794 0.000788 -0.000137 0.000006 -0.021519 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021519 13 C 5.135309 0.377534 0.377534 0.377534 0.344997 14 H 0.377534 0.484087 -0.016333 -0.016333 -0.021519 15 H 0.377534 -0.016333 0.484087 -0.016333 -0.021519 16 H 0.377534 -0.016333 -0.016333 0.484087 -0.021519 17 P 0.344997 -0.021519 -0.021519 -0.021519 13.154600 Mulliken charges: 1 1 C -0.510480 2 H 0.193190 3 H 0.193190 4 H 0.193190 5 C -0.510480 6 H 0.193190 7 H 0.193190 8 H 0.193190 9 C -0.510480 10 H 0.193190 11 H 0.193190 12 H 0.193190 13 C -0.510480 14 H 0.193190 15 H 0.193190 16 H 0.193190 17 P 0.723636 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069091 5 C 0.069091 9 C 0.069091 13 C 0.069091 17 P 0.723636 Electronic spatial extent (au): = 603.2150 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= -31.2702 YY= -31.2702 ZZ= -31.2702 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= 1.9562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9462 YYYY= -246.9462 ZZZZ= -246.9462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4486 XXZZ= -74.4486 YYZZ= -74.4486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626467113376D+02 E-N=-1.693509749760D+03 KE= 4.978521400663D+02 Symmetry A KE= 2.853341043696D+02 Symmetry B1 KE= 7.083934523223D+01 Symmetry B2 KE= 7.083934523223D+01 Symmetry B3 KE= 7.083934523223D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342749 106.043709 2 (T2)--O -10.376197 15.881657 3 (T2)--O -10.376197 15.881657 4 (T2)--O -10.376197 15.881657 5 (A1)--O -10.376191 15.882464 6 (A1)--O -6.808166 15.682450 7 (T2)--O -4.969709 14.704869 8 (T2)--O -4.969709 14.704869 9 (T2)--O -4.969709 14.704869 10 (A1)--O -0.992673 1.498869 11 (T2)--O -0.890828 1.374079 12 (T2)--O -0.890828 1.374079 13 (T2)--O -0.890828 1.374079 14 (A1)--O -0.732858 1.628293 15 (T2)--O -0.633760 1.029133 16 (T2)--O -0.633760 1.029133 17 (T2)--O -0.633760 1.029133 18 (E)--O -0.602342 0.965633 19 (E)--O -0.602342 0.965633 20 (T1)--O -0.578860 1.048107 21 (T1)--O -0.578860 1.048107 22 (T1)--O -0.578860 1.048107 23 (T2)--O -0.539156 1.381827 24 (T2)--O -0.539156 1.381827 25 (T2)--O -0.539156 1.381827 26 (T2)--V -0.110084 1.504671 27 (T2)--V -0.110084 1.504671 28 (T2)--V -0.110084 1.504671 29 (A1)--V -0.101667 0.892915 30 (A1)--V -0.051274 2.725279 31 (E)--V -0.041167 0.829286 32 (E)--V -0.041167 0.829286 33 (T2)--V -0.038364 0.862649 34 (T2)--V -0.038364 0.862649 35 (T2)--V -0.038364 0.862649 36 (T2)--V 0.006249 1.143931 37 (T2)--V 0.006249 1.143931 38 (T2)--V 0.006249 1.143931 39 (T1)--V 0.025572 1.012077 40 (T1)--V 0.025572 1.012077 41 (T1)--V 0.025572 1.012077 42 (T2)--V 0.197325 1.951494 43 (T2)--V 0.197325 1.951494 44 (T2)--V 0.197325 1.951494 45 (E)--V 0.247488 1.735072 46 (E)--V 0.247488 1.735072 47 (A1)--V 0.296922 1.651340 48 (T2)--V 0.435561 1.925515 49 (T2)--V 0.435561 1.925515 50 (T2)--V 0.435561 1.925515 51 (T2)--V 0.467103 1.878162 52 (T2)--V 0.467103 1.878162 53 (T2)--V 0.467103 1.878162 54 (A1)--V 0.473630 1.859511 55 (E)--V 0.569698 1.891045 56 (E)--V 0.569698 1.891045 57 (T1)--V 0.576745 1.779732 58 (T1)--V 0.576745 1.779732 59 (T1)--V 0.576745 1.779732 60 (T2)--V 0.685400 2.265692 61 (T2)--V 0.685400 2.265692 62 (T2)--V 0.685400 2.265692 63 (T1)--V 0.697437 2.477226 64 (T1)--V 0.697437 2.477226 65 (T1)--V 0.697437 2.477226 66 (A1)--V 0.710895 2.551493 67 (T2)--V 0.715884 2.656836 68 (T2)--V 0.715884 2.656836 69 (T2)--V 0.715884 2.656836 70 (E)--V 0.741104 2.422080 71 (E)--V 0.741104 2.422080 72 (T2)--V 0.816130 2.751746 73 (T2)--V 0.816130 2.751746 74 (T2)--V 0.816130 2.751746 75 (T2)--V 1.095793 2.255038 76 (T2)--V 1.095793 2.255038 77 (T2)--V 1.095793 2.255038 78 (T1)--V 1.228338 2.454630 79 (T1)--V 1.228338 2.454630 80 (T1)--V 1.228338 2.454630 81 (A1)--V 1.238221 2.314480 82 (E)--V 1.307378 2.554217 83 (E)--V 1.307378 2.554217 84 (T2)--V 1.505947 2.729548 85 (T2)--V 1.505947 2.729548 86 (T2)--V 1.505947 2.729548 87 (A1)--V 1.750999 3.728523 88 (T1)--V 1.852039 2.841317 89 (T1)--V 1.852039 2.841317 90 (T1)--V 1.852039 2.841317 91 (A2)--V 1.853021 2.835361 92 (E)--V 1.873620 3.112738 93 (E)--V 1.873620 3.112738 94 (T2)--V 1.879469 3.196094 95 (T2)--V 1.879469 3.196094 96 (T2)--V 1.879469 3.196094 97 (T1)--V 1.932321 3.276242 98 (T1)--V 1.932321 3.276242 99 (T1)--V 1.932321 3.276242 100 (T2)--V 1.965350 3.591716 101 (T2)--V 1.965350 3.591716 102 (T2)--V 1.965350 3.591716 103 (T1)--V 2.147272 3.209613 104 (T1)--V 2.147272 3.209613 105 (T1)--V 2.147272 3.209613 106 (T2)--V 2.191631 3.328659 107 (T2)--V 2.191631 3.328659 108 (T2)--V 2.191631 3.328659 109 (E)--V 2.194697 3.379822 110 (E)--V 2.194697 3.379822 111 (A1)--V 2.418463 3.505869 112 (T2)--V 2.473925 3.538876 113 (T2)--V 2.473925 3.538876 114 (T2)--V 2.473925 3.538876 115 (E)--V 2.611372 3.783944 116 (E)--V 2.611372 3.783944 117 (T1)--V 2.653668 3.780499 118 (T1)--V 2.653668 3.780499 119 (T1)--V 2.653668 3.780499 120 (T2)--V 2.673720 3.825141 121 (T2)--V 2.673720 3.825141 122 (T2)--V 2.673720 3.825141 123 (A1)--V 2.958251 5.191954 124 (T2)--V 3.006688 4.925806 125 (T2)--V 3.006688 4.925806 126 (T2)--V 3.006688 4.925806 127 (T2)--V 3.224347 5.073216 128 (T2)--V 3.224347 5.073216 129 (T2)--V 3.224347 5.073216 130 (E)--V 3.243054 5.075892 131 (E)--V 3.243054 5.075892 132 (T1)--V 3.251232 5.055180 133 (T1)--V 3.251232 5.055180 134 (T1)--V 3.251232 5.055180 135 (A1)--V 3.349879 10.515163 136 (A1)--V 4.262542 9.986416 137 (T2)--V 4.273442 10.004695 138 (T2)--V 4.273442 10.004695 139 (T2)--V 4.273442 10.004695 Total kinetic energy from orbitals= 4.978521400662D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CMBPCH3-Opt 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 -10.25537 2 C 1 S Val( 2S) 1.20602 -0.52906 3 C 1 S Ryd( 3S) 0.00142 1.00806 4 C 1 S Ryd( 4S) 0.00001 4.10822 5 C 1 px Val( 2p) 1.28182 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48982 7 C 1 py Val( 2p) 1.28182 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48982 9 C 1 pz Val( 2p) 1.28182 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48982 11 C 1 dxy Ryd( 3d) 0.00094 2.23926 12 C 1 dxz Ryd( 3d) 0.00094 2.23926 13 C 1 dyz Ryd( 3d) 0.00094 2.23926 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70122 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49632 18 H 2 px Ryd( 2p) 0.00014 2.35348 19 H 2 py Ryd( 2p) 0.00017 2.37099 20 H 2 pz Ryd( 2p) 0.00017 2.37099 21 H 3 S Val( 1S) 0.70122 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49632 23 H 3 px Ryd( 2p) 0.00017 2.37099 24 H 3 py Ryd( 2p) 0.00014 2.35348 25 H 3 pz Ryd( 2p) 0.00017 2.37099 26 H 4 S Val( 1S) 0.70122 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49632 28 H 4 px Ryd( 2p) 0.00017 2.37099 29 H 4 py Ryd( 2p) 0.00017 2.37099 30 H 4 pz Ryd( 2p) 0.00014 2.35348 31 C 5 S Cor( 1S) 1.99942 -10.25537 32 C 5 S Val( 2S) 1.20602 -0.52906 33 C 5 S Ryd( 3S) 0.00142 1.00806 34 C 5 S Ryd( 4S) 0.00001 4.10822 35 C 5 px Val( 2p) 1.28182 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48982 37 C 5 py Val( 2p) 1.28182 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48982 39 C 5 pz Val( 2p) 1.28182 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48982 41 C 5 dxy Ryd( 3d) 0.00094 2.23926 42 C 5 dxz Ryd( 3d) 0.00094 2.23926 43 C 5 dyz Ryd( 3d) 0.00094 2.23926 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70122 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49632 48 H 6 px Ryd( 2p) 0.00017 2.37099 49 H 6 py Ryd( 2p) 0.00014 2.35348 50 H 6 pz Ryd( 2p) 0.00017 2.37099 51 H 7 S Val( 1S) 0.70122 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49632 53 H 7 px Ryd( 2p) 0.00017 2.37099 54 H 7 py Ryd( 2p) 0.00017 2.37099 55 H 7 pz Ryd( 2p) 0.00014 2.35348 56 H 8 S Val( 1S) 0.70122 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49632 58 H 8 px Ryd( 2p) 0.00014 2.35348 59 H 8 py Ryd( 2p) 0.00017 2.37099 60 H 8 pz Ryd( 2p) 0.00017 2.37099 61 C 9 S Cor( 1S) 1.99942 -10.25537 62 C 9 S Val( 2S) 1.20602 -0.52906 63 C 9 S Ryd( 3S) 0.00142 1.00806 64 C 9 S Ryd( 4S) 0.00001 4.10822 65 C 9 px Val( 2p) 1.28182 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48982 67 C 9 py Val( 2p) 1.28182 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48982 69 C 9 pz Val( 2p) 1.28182 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48982 71 C 9 dxy Ryd( 3d) 0.00094 2.23926 72 C 9 dxz Ryd( 3d) 0.00094 2.23926 73 C 9 dyz Ryd( 3d) 0.00094 2.23926 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70122 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49632 78 H 10 px Ryd( 2p) 0.00014 2.35348 79 H 10 py Ryd( 2p) 0.00017 2.37099 80 H 10 pz Ryd( 2p) 0.00017 2.37099 81 H 11 S Val( 1S) 0.70122 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49632 83 H 11 px Ryd( 2p) 0.00017 2.37099 84 H 11 py Ryd( 2p) 0.00014 2.35348 85 H 11 pz Ryd( 2p) 0.00017 2.37099 86 H 12 S Val( 1S) 0.70122 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49632 88 H 12 px Ryd( 2p) 0.00017 2.37099 89 H 12 py Ryd( 2p) 0.00017 2.37099 90 H 12 pz Ryd( 2p) 0.00014 2.35348 91 C 13 S Cor( 1S) 1.99942 -10.25537 92 C 13 S Val( 2S) 1.20602 -0.52906 93 C 13 S Ryd( 3S) 0.00142 1.00806 94 C 13 S Ryd( 4S) 0.00001 4.10822 95 C 13 px Val( 2p) 1.28182 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48982 97 C 13 py Val( 2p) 1.28182 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48982 99 C 13 pz Val( 2p) 1.28182 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48982 101 C 13 dxy Ryd( 3d) 0.00094 2.23926 102 C 13 dxz Ryd( 3d) 0.00094 2.23926 103 C 13 dyz Ryd( 3d) 0.00094 2.23926 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70122 -0.07632 107 H 14 S Ryd( 2S) 0.00056 0.49632 108 H 14 px Ryd( 2p) 0.00014 2.35348 109 H 14 py Ryd( 2p) 0.00017 2.37099 110 H 14 pz Ryd( 2p) 0.00017 2.37099 111 H 15 S Val( 1S) 0.70122 -0.07632 112 H 15 S Ryd( 2S) 0.00056 0.49632 113 H 15 px Ryd( 2p) 0.00017 2.37099 114 H 15 py Ryd( 2p) 0.00014 2.35348 115 H 15 pz Ryd( 2p) 0.00017 2.37099 116 H 16 S Val( 1S) 0.70122 -0.07632 117 H 16 S Ryd( 2S) 0.00056 0.49632 118 H 16 px Ryd( 2p) 0.00017 2.37099 119 H 16 py Ryd( 2p) 0.00017 2.37099 120 H 16 pz Ryd( 2p) 0.00014 2.35348 121 P 17 S Cor( 1S) 2.00000 -76.49199 122 P 17 S Cor( 2S) 1.99865 -7.46614 123 P 17 S Val( 3S) 1.03744 -0.56911 124 P 17 S Ryd( 4S) 0.00205 0.50149 125 P 17 S Ryd( 5S) 0.00000 3.25248 126 P 17 px Cor( 2p) 1.99983 -4.96010 127 P 17 px Val( 3p) 0.75058 -0.24762 128 P 17 px Ryd( 4p) 0.00055 0.22900 129 P 17 py Cor( 2p) 1.99983 -4.96010 130 P 17 py Val( 3p) 0.75058 -0.24762 131 P 17 py Ryd( 4p) 0.00055 0.22900 132 P 17 pz Cor( 2p) 1.99983 -4.96010 133 P 17 pz Val( 3p) 0.75058 -0.24762 134 P 17 pz Ryd( 4p) 0.00055 0.22900 135 P 17 dxy Ryd( 3d) 0.01132 0.87828 136 P 17 dxz Ryd( 3d) 0.01132 0.87828 137 P 17 dyz Ryd( 3d) 0.01132 0.87828 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65122 139 P 17 dz2 Ryd( 3d) 0.00448 0.65122 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.05972 1.99942 5.05147 0.00883 7.05972 H 2 0.29774 0.00000 0.70122 0.00105 0.70226 H 3 0.29774 0.00000 0.70122 0.00105 0.70226 H 4 0.29774 0.00000 0.70122 0.00105 0.70226 C 5 -1.05972 1.99942 5.05147 0.00883 7.05972 H 6 0.29774 0.00000 0.70122 0.00105 0.70226 H 7 0.29774 0.00000 0.70122 0.00105 0.70226 H 8 0.29774 0.00000 0.70122 0.00105 0.70226 C 9 -1.05972 1.99942 5.05147 0.00883 7.05972 H 10 0.29774 0.00000 0.70122 0.00105 0.70226 H 11 0.29774 0.00000 0.70122 0.00105 0.70226 H 12 0.29774 0.00000 0.70122 0.00105 0.70226 C 13 -1.05972 1.99942 5.05147 0.00883 7.05972 H 14 0.29774 0.00000 0.70122 0.00105 0.70226 H 15 0.29774 0.00000 0.70122 0.00105 0.70226 H 16 0.29774 0.00000 0.70122 0.00105 0.70226 P 17 1.66606 9.99814 3.28917 0.04663 13.33394 ======================================================================= * Total * 1.00000 17.99581 31.90967 0.09452 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90967 ( 99.7177% of 32) Natural Minimal Basis 49.90548 ( 99.8110% of 50) Natural Rydberg Basis 0.09452 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99581 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05030 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98029) BD ( 1) C 1 - P 17 ( 59.56%) 0.7717* C 1 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98385) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98385) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98029) BD ( 1) C 5 - P 17 ( 59.56%) 0.7717* C 5 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98385) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98029) BD ( 1) C 9 - P 17 ( 59.56%) 0.7717* C 9 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98385) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98029) BD ( 1) C 13 - P 17 ( 59.56%) 0.7717* C 13 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 0.0107 0.3466 0.0107 0.3466 0.0107 0.3466 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6710 0.0050 0.6828 -0.0001 -0.0118 -0.0031 0.1785 -0.1754 0.1436 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1436 29. (0.00016) RY*( 4) C 1 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2578 0.2578 0.2578 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( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 -0.0992 -0.0992 37. (0.00007) RY*( 2) H 2 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 -0.1679 -0.0992 41. (0.00007) RY*( 2) H 3 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 -0.0992 -0.1679 45. (0.00007) RY*( 2) H 4 s( 4.61%)p20.70( 95.39%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 -0.0107 -0.3466 -0.0107 -0.3466 0.0107 0.3466 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6710 0.0050 0.6828 0.0001 0.0118 0.0031 0.1785 -0.1754 -0.1436 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1436 51. (0.00016) RY*( 4) C 5 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2578 -0.2578 -0.2578 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( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 0.1679 -0.0992 59. (0.00007) RY*( 2) H 6 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 0.0992 -0.1679 63. (0.00007) RY*( 2) H 7 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 0.0992 -0.0992 67. (0.00007) RY*( 2) H 8 s( 4.61%)p20.70( 95.39%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 0.0107 0.3466 -0.0107 -0.3466 -0.0107 -0.3466 -0.0960 -0.0960 0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6710 0.0050 0.6828 -0.0001 -0.0118 -0.0031 0.1785 0.1754 -0.1436 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1436 73. (0.00016) RY*( 4) C 9 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2578 -0.2578 0.2578 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( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 0.0992 0.0992 81. (0.00007) RY*( 2) H 10 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 0.1679 0.0992 85. (0.00007) RY*( 2) H 11 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 0.0992 0.1679 89. (0.00007) RY*( 2) H 12 s( 4.61%)p20.70( 95.39%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 -0.0107 -0.3466 0.0107 0.3466 -0.0107 -0.3466 -0.0960 0.0960 -0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6710 0.0050 0.6828 0.0001 0.0118 0.0031 0.1785 0.1754 0.1436 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1436 95. (0.00016) RY*( 4) C 13 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2578 0.2578 -0.2578 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( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 -0.0992 0.0992 103. (0.00007) RY*( 2) H 14 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 -0.1679 0.0992 107. (0.00007) RY*( 2) H 15 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 -0.0992 0.1679 111. (0.00007) RY*( 2) H 16 s( 4.61%)p20.70( 95.39%) 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. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1210 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1210 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 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. (0.00205) 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( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1205 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1205 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1205 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%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04347) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 0.4990 -0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 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. (0.04347) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 -0.4990 0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04347) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 0.4990 -0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 139. (0.04347) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 -0.4990 0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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 54.5 134.6 54.0 133.4 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.4 54.0 316.6 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 124.9 45.0 123.8 45.0 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.4 126.0 226.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.6 126.0 43.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 315.0 56.2 315.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.4 126.0 46.6 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.6 126.0 223.4 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 55.1 135.0 56.2 135.0 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - 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 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 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 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /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 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.98385 -0.69153 135(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69153 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69153 131(v) 4. BD ( 1) C 1 - P 17 1.98029 -0.78584 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69153 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69153 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69153 139(v) 8. BD ( 1) C 5 - P 17 1.98029 -0.78584 127(g),135(g),139(g),126(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69153 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69153 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69153 139(v) 12. BD ( 1) C 9 - P 17 1.98029 -0.78584 127(g),131(g),139(g),124(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69153 131(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69153 127(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69153 135(v) 16. BD ( 1) C 13 - P 17 1.98029 -0.78584 127(g),131(g),135(g),125(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25535 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25535 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25535 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25535 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49199 22. CR ( 2) P 17 1.99865 -7.46589 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96010 24. CR ( 4) P 17 1.99983 -4.96010 25. CR ( 5) P 17 1.99983 -4.96010 26. RY*( 1) C 1 0.00114 0.96572 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65368 29. RY*( 4) C 1 0.00016 0.83750 30. RY*( 5) C 1 0.00001 4.05529 31. RY*( 6) C 1 0.00001 2.03306 32. RY*( 7) C 1 0.00001 2.04841 33. RY*( 8) C 1 0.00001 2.05947 34. RY*( 9) C 1 0.00001 1.74780 35. RY*( 10) C 1 0.00001 1.74776 36. RY*( 1) H 2 0.00059 0.56915 37. RY*( 2) H 2 0.00007 2.06227 38. RY*( 3) H 2 0.00005 2.14033 39. RY*( 4) H 2 0.00000 2.81530 40. RY*( 1) H 3 0.00059 0.56915 41. RY*( 2) H 3 0.00007 2.06227 42. RY*( 3) H 3 0.00005 2.14033 43. RY*( 4) H 3 0.00000 2.81530 44. RY*( 1) H 4 0.00059 0.56915 45. RY*( 2) H 4 0.00007 2.06227 46. RY*( 3) H 4 0.00005 2.14033 47. RY*( 4) H 4 0.00000 2.81530 48. RY*( 1) C 5 0.00114 0.96572 49. RY*( 2) C 5 0.00094 0.65368 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83750 52. RY*( 5) C 5 0.00001 4.05529 53. RY*( 6) C 5 0.00001 2.03306 54. RY*( 7) C 5 0.00001 2.04841 55. RY*( 8) C 5 0.00001 2.05947 56. RY*( 9) C 5 0.00001 1.74780 57. RY*( 10) C 5 0.00001 1.74776 58. RY*( 1) H 6 0.00059 0.56915 59. RY*( 2) H 6 0.00007 2.06227 60. RY*( 3) H 6 0.00005 2.14033 61. RY*( 4) H 6 0.00000 2.81530 62. RY*( 1) H 7 0.00059 0.56915 63. RY*( 2) H 7 0.00007 2.06227 64. RY*( 3) H 7 0.00005 2.14033 65. RY*( 4) H 7 0.00000 2.81530 66. RY*( 1) H 8 0.00059 0.56915 67. RY*( 2) H 8 0.00007 2.06227 68. RY*( 3) H 8 0.00005 2.14033 69. RY*( 4) H 8 0.00000 2.81530 70. RY*( 1) C 9 0.00114 0.96572 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65368 73. RY*( 4) C 9 0.00016 0.83750 74. RY*( 5) C 9 0.00001 4.05529 75. RY*( 6) C 9 0.00001 2.03306 76. RY*( 7) C 9 0.00001 2.04841 77. RY*( 8) C 9 0.00001 2.05947 78. RY*( 9) C 9 0.00001 1.74780 79. RY*( 10) C 9 0.00001 1.74776 80. RY*( 1) H 10 0.00059 0.56915 81. RY*( 2) H 10 0.00007 2.06227 82. RY*( 3) H 10 0.00005 2.14033 83. RY*( 4) H 10 0.00000 2.81530 84. RY*( 1) H 11 0.00059 0.56915 85. RY*( 2) H 11 0.00007 2.06227 86. RY*( 3) H 11 0.00005 2.14033 87. RY*( 4) H 11 0.00000 2.81530 88. RY*( 1) H 12 0.00059 0.56915 89. RY*( 2) H 12 0.00007 2.06227 90. RY*( 3) H 12 0.00005 2.14033 91. RY*( 4) H 12 0.00000 2.81530 92. RY*( 1) C 13 0.00114 0.96572 93. RY*( 2) C 13 0.00094 0.65368 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83750 96. RY*( 5) C 13 0.00001 4.05529 97. RY*( 6) C 13 0.00001 2.03306 98. RY*( 7) C 13 0.00001 2.04841 99. RY*( 8) C 13 0.00001 2.05947 100. RY*( 9) C 13 0.00001 1.74780 101. RY*( 10) C 13 0.00001 1.74776 102. RY*( 1) H 14 0.00059 0.56915 103. RY*( 2) H 14 0.00007 2.06227 104. RY*( 3) H 14 0.00005 2.14033 105. RY*( 4) H 14 0.00000 2.81530 106. RY*( 1) H 15 0.00059 0.56915 107. RY*( 2) H 15 0.00007 2.06227 108. RY*( 3) H 15 0.00005 2.14033 109. RY*( 4) H 15 0.00000 2.81530 110. RY*( 1) H 16 0.00059 0.56915 111. RY*( 2) H 16 0.00007 2.06227 112. RY*( 3) H 16 0.00005 2.14033 113. RY*( 4) H 16 0.00000 2.81530 114. RY*( 1) P 17 0.00545 0.85505 115. RY*( 2) P 17 0.00545 0.85505 116. RY*( 3) P 17 0.00545 0.85505 117. RY*( 4) P 17 0.00448 0.65122 118. RY*( 5) P 17 0.00448 0.65122 119. RY*( 6) P 17 0.00205 0.50122 120. RY*( 7) P 17 0.00048 0.22994 121. RY*( 8) P 17 0.00048 0.22994 122. RY*( 9) P 17 0.00048 0.22994 123. RY*( 10) P 17 0.00000 3.25248 124. BD*( 1) C 1 - H 2 0.00439 0.27754 125. BD*( 1) C 1 - H 3 0.00439 0.27754 126. BD*( 1) C 1 - H 4 0.00439 0.27754 127. BD*( 1) C 1 - P 17 0.04347 0.03188 128. BD*( 1) C 5 - H 6 0.00439 0.27754 129. BD*( 1) C 5 - H 7 0.00439 0.27754 130. BD*( 1) C 5 - H 8 0.00439 0.27754 131. BD*( 1) C 5 - P 17 0.04347 0.03188 132. BD*( 1) C 9 - H 10 0.00439 0.27754 133. BD*( 1) C 9 - H 11 0.00439 0.27754 134. BD*( 1) C 9 - H 12 0.00439 0.27754 135. BD*( 1) C 9 - P 17 0.04347 0.03188 136. BD*( 1) C 13 - H 14 0.00439 0.27754 137. BD*( 1) C 13 - H 15 0.00439 0.27754 138. BD*( 1) C 13 - H 16 0.00439 0.27754 139. BD*( 1) C 13 - P 17 0.04347 0.03188 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05030 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-021|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| CMB1517|16-May-2019|0||# opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||CMBPCH3-Opt||1,1|C,0.0000000013,-0.0000000072,1.8168445748|H ,-0.8904347467,-0.514092751,2.1885759844|H,0.8904347505,-0.5140927496, 2.1885759831|H,0.0000000007,1.0281854751,2.188575989|C,0.0000000009,-1 .7129374912,-0.6056148642|H,-0.890434747,-2.2347734754,-0.2448340504|H ,0.0000000001,-1.7206807279,-1.6989079047|H,0.8904347501,-2.234773474, -0.2448340516|C,1.4834473823,0.8564687484,-0.6056148564|H,1.4901532246 ,0.8603403724,-1.6989078969|H,1.4901532248,1.888525851,-0.2448340379|H ,2.3805879745,0.3462476263,-0.2448340438|C,-1.4834473845,0.8564687461, -0.6056148543|H,-1.490153228,1.8885258487,-0.2448340358|H,-1.490153228 2,0.8603403701,-1.6989078948|H,-2.3805879754,0.3462476227,-0.244834040 5|P,0.,-0.000000001,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.82 71734|RMSD=1.117e-009|RMSF=2.334e-005|Dipole=0.,0.,0.|Quadrupole=0.,0. ,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:27:28 2019.