Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3628. 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 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[P(CH3 )4]+_opt_dgp12.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.47 H 0.87365 -0.5044 1.82667 H 0. 1.0088 1.82667 H -0.87365 -0.5044 1.82667 C 0. -1.38593 -0.49 H -0.87365 -1.89033 -0.13333 H 0. -1.38593 -1.56 H 0.87365 -1.89033 -0.13333 C 1.20025 0.69296 -0.49 H 1.20025 0.69296 -1.56 H 1.20025 1.70177 -0.13333 H 2.0739 0.18856 -0.13333 C -1.20025 0.69296 -0.49 H -1.20025 1.70177 -0.13333 H -1.20025 0.69296 -1.56 H -2.0739 0.18856 -0.13333 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) 1.47 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) 1.47 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) 1.47 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) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -180.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 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 1.470000 2 1 0 0.873650 -0.504402 1.826666 3 1 0 0.000000 1.008804 1.826666 4 1 0 -0.873650 -0.504402 1.826666 5 6 0 0.000000 -1.385929 -0.490000 6 1 0 -0.873650 -1.890331 -0.133334 7 1 0 0.000000 -1.385929 -1.559998 8 1 0 0.873650 -1.890331 -0.133334 9 6 0 1.200250 0.692965 -0.490000 10 1 0 1.200250 0.692965 -1.559998 11 1 0 1.200250 1.701769 -0.133334 12 1 0 2.073900 0.188563 -0.133334 13 6 0 -1.200250 0.692965 -0.490000 14 1 0 -1.200250 1.701769 -0.133334 15 1 0 -1.200250 0.692965 -1.559998 16 1 0 -2.073900 0.188563 -0.133334 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 2.400500 2.628173 3.331919 2.628173 0.000000 6 H 2.628173 2.969083 3.606917 2.400500 1.069998 7 H 3.331919 3.606917 4.147800 3.606917 1.069998 8 H 2.628173 2.400500 3.606917 2.969083 1.069998 9 C 2.400500 2.628173 2.628173 3.331919 2.400500 10 H 3.331919 3.606917 3.606917 4.147800 2.628173 11 H 2.628173 2.969083 2.400500 3.606917 3.331919 12 H 2.628173 2.400500 2.969083 3.606917 2.628173 13 C 2.400500 3.331919 2.628173 2.628173 2.400500 14 H 2.628173 3.606917 2.400500 2.969083 3.331919 15 H 3.331919 4.147800 3.606917 3.606917 2.628173 16 H 2.628173 3.606917 2.969083 2.400500 2.628173 17 P 1.470000 2.086719 2.086719 2.086719 1.470000 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 3.331919 2.628173 2.628173 0.000000 10 H 3.606917 2.400500 2.969083 1.069998 0.000000 11 H 4.147800 3.606917 3.606917 1.069998 1.747300 12 H 3.606917 2.969083 2.400500 1.069998 1.747300 13 C 2.628173 2.628173 3.331919 2.400500 2.628173 14 H 3.606917 3.606917 4.147800 2.628173 2.969083 15 H 2.969083 2.400500 3.606917 2.628173 2.400500 16 H 2.400500 2.969083 3.606917 3.331919 3.606917 17 P 2.086719 2.086719 2.086719 1.470000 2.086719 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 C 2.628173 3.331919 0.000000 14 H 2.400500 3.606917 1.069998 0.000000 15 H 2.969083 3.606917 1.069998 1.747300 0.000000 16 H 3.606917 4.147800 1.069998 1.747300 1.747300 17 P 2.086719 2.086719 1.470000 2.086719 2.086719 16 17 16 H 0.000000 17 P 2.086719 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 0.848705 0.848705 0.848705 2 1 0 1.466469 0.230941 1.466469 3 1 0 1.466469 1.466469 0.230941 4 1 0 0.230941 1.466469 1.466469 5 6 0 -0.848705 -0.848705 0.848705 6 1 0 -1.466469 -0.230941 1.466469 7 1 0 -1.466469 -1.466469 0.230941 8 1 0 -0.230941 -1.466469 1.466469 9 6 0 0.848705 -0.848705 -0.848705 10 1 0 0.230941 -1.466469 -1.466469 11 1 0 1.466469 -0.230941 -1.466469 12 1 0 1.466469 -1.466469 -0.230941 13 6 0 -0.848705 0.848705 -0.848705 14 1 0 -0.230941 1.466469 -1.466469 15 1 0 -1.466469 0.230941 -1.466469 16 1 0 -1.466469 1.466469 -0.230941 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474570 4.8474570 4.8474570 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 311.5995357065 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= 7.49D-04 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (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=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.467838185 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.9970 ********************************************************************** 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) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (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) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (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 -- -77.23740 -10.34297 -10.34297 -10.34297 -10.34296 Alpha occ. eigenvalues -- -6.75244 -4.91050 -4.91050 -4.91050 -1.12521 Alpha occ. eigenvalues -- -0.94589 -0.94589 -0.94589 -0.72960 -0.69726 Alpha occ. eigenvalues -- -0.69726 -0.69726 -0.64885 -0.64885 -0.58632 Alpha occ. eigenvalues -- -0.58632 -0.58632 -0.55997 -0.55997 -0.55997 Alpha virt. eigenvalues -- -0.12088 -0.08331 -0.08331 -0.08331 -0.05337 Alpha virt. eigenvalues -- -0.05337 -0.02310 -0.02310 -0.02310 0.04160 Alpha virt. eigenvalues -- 0.04160 0.04160 0.06934 0.06934 0.06934 Alpha virt. eigenvalues -- 0.16273 0.21287 0.21287 0.21287 0.28375 Alpha virt. eigenvalues -- 0.28375 0.38774 0.41749 0.41749 0.41749 Alpha virt. eigenvalues -- 0.52307 0.52307 0.52785 0.52785 0.52785 Alpha virt. eigenvalues -- 0.61115 0.62586 0.62586 0.62586 0.67542 Alpha virt. eigenvalues -- 0.67542 0.67542 0.69144 0.69144 0.69144 Alpha virt. eigenvalues -- 0.74871 0.79328 0.79328 0.79328 0.81402 Alpha virt. eigenvalues -- 0.81402 1.16015 1.18186 1.18186 1.18186 Alpha virt. eigenvalues -- 1.28135 1.28135 1.28135 1.29810 1.29810 Alpha virt. eigenvalues -- 1.29810 1.45211 1.45211 1.70057 1.70057 Alpha virt. eigenvalues -- 1.70057 1.82596 1.82596 1.82596 1.83904 Alpha virt. eigenvalues -- 1.88912 1.88912 1.88912 1.93664 1.93664 Alpha virt. eigenvalues -- 1.93664 1.95605 1.95605 2.04697 2.19917 Alpha virt. eigenvalues -- 2.19917 2.19917 2.20589 2.20589 2.20589 Alpha virt. eigenvalues -- 2.38171 2.38171 2.38171 2.39856 2.39856 Alpha virt. eigenvalues -- 2.50881 2.50881 2.50881 2.56141 2.69448 Alpha virt. eigenvalues -- 2.69448 2.69448 2.70424 2.70424 2.78868 Alpha virt. eigenvalues -- 2.78868 2.78868 2.97573 3.09096 3.09096 Alpha virt. eigenvalues -- 3.09096 3.23442 3.23442 3.23442 3.26750 Alpha virt. eigenvalues -- 3.26750 3.26750 3.40195 3.40195 3.50221 Alpha virt. eigenvalues -- 4.41910 4.41910 4.41910 4.46007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121420 0.380287 0.380287 0.380287 -0.090719 -0.010013 2 H 0.380287 0.475489 -0.009158 -0.009158 -0.010013 -0.000549 3 H 0.380287 -0.009158 0.475489 -0.009158 0.006533 0.000171 4 H 0.380287 -0.009158 -0.009158 0.475489 -0.010013 0.000700 5 C -0.090719 -0.010013 0.006533 -0.010013 5.121420 0.380287 6 H -0.010013 -0.000549 0.000171 0.000700 0.380287 0.475489 7 H 0.006533 0.000171 -0.000198 0.000171 0.380287 -0.009158 8 H -0.010013 0.000700 0.000171 -0.000549 0.380287 -0.009158 9 C -0.090719 -0.010013 -0.010013 0.006533 -0.090719 0.006533 10 H 0.006533 0.000171 0.000171 -0.000198 -0.010013 0.000171 11 H -0.010013 -0.000549 0.000700 0.000171 0.006533 -0.000198 12 H -0.010013 0.000700 -0.000549 0.000171 -0.010013 0.000171 13 C -0.090719 0.006533 -0.010013 -0.010013 -0.090719 -0.010013 14 H -0.010013 0.000171 0.000700 -0.000549 0.006533 0.000171 15 H 0.006533 -0.000198 0.000171 0.000171 -0.010013 -0.000549 16 H -0.010013 0.000171 -0.000549 0.000700 -0.010013 0.000700 17 P 0.446557 -0.025120 -0.025120 -0.025120 0.446557 -0.025120 7 8 9 10 11 12 1 C 0.006533 -0.010013 -0.090719 0.006533 -0.010013 -0.010013 2 H 0.000171 0.000700 -0.010013 0.000171 -0.000549 0.000700 3 H -0.000198 0.000171 -0.010013 0.000171 0.000700 -0.000549 4 H 0.000171 -0.000549 0.006533 -0.000198 0.000171 0.000171 5 C 0.380287 0.380287 -0.090719 -0.010013 0.006533 -0.010013 6 H -0.009158 -0.009158 0.006533 0.000171 -0.000198 0.000171 7 H 0.475489 -0.009158 -0.010013 0.000700 0.000171 -0.000549 8 H -0.009158 0.475489 -0.010013 -0.000549 0.000171 0.000700 9 C -0.010013 -0.010013 5.121420 0.380287 0.380287 0.380287 10 H 0.000700 -0.000549 0.380287 0.475489 -0.009158 -0.009158 11 H 0.000171 0.000171 0.380287 -0.009158 0.475489 -0.009158 12 H -0.000549 0.000700 0.380287 -0.009158 -0.009158 0.475489 13 C -0.010013 0.006533 -0.090719 -0.010013 -0.010013 0.006533 14 H 0.000171 -0.000198 -0.010013 -0.000549 0.000700 0.000171 15 H 0.000700 0.000171 -0.010013 0.000700 -0.000549 0.000171 16 H -0.000549 0.000171 0.006533 0.000171 0.000171 -0.000198 17 P -0.025120 -0.025120 0.446557 -0.025120 -0.025120 -0.025120 13 14 15 16 17 1 C -0.090719 -0.010013 0.006533 -0.010013 0.446557 2 H 0.006533 0.000171 -0.000198 0.000171 -0.025120 3 H -0.010013 0.000700 0.000171 -0.000549 -0.025120 4 H -0.010013 -0.000549 0.000171 0.000700 -0.025120 5 C -0.090719 0.006533 -0.010013 -0.010013 0.446557 6 H -0.010013 0.000171 -0.000549 0.000700 -0.025120 7 H -0.010013 0.000171 0.000700 -0.000549 -0.025120 8 H 0.006533 -0.000198 0.000171 0.000171 -0.025120 9 C -0.090719 -0.010013 -0.010013 0.006533 0.446557 10 H -0.010013 -0.000549 0.000700 0.000171 -0.025120 11 H -0.010013 0.000700 -0.000549 0.000171 -0.025120 12 H 0.006533 0.000171 0.000171 -0.000198 -0.025120 13 C 5.121420 0.380287 0.380287 0.380287 0.446557 14 H 0.380287 0.475489 -0.009158 -0.009158 -0.025120 15 H 0.380287 -0.009158 0.475489 -0.009158 -0.025120 16 H 0.380287 -0.009158 -0.009158 0.475489 -0.025120 17 P 0.446557 -0.025120 -0.025120 -0.025120 13.334775 Mulliken charges: 1 1 C -0.396201 2 H 0.200364 3 H 0.200364 4 H 0.200364 5 C -0.396201 6 H 0.200364 7 H 0.200364 8 H 0.200364 9 C -0.396201 10 H 0.200364 11 H 0.200364 12 H 0.200364 13 C -0.396201 14 H 0.200364 15 H 0.200364 16 H 0.200364 17 P 0.180434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204891 5 C 0.204891 9 C 0.204891 13 C 0.204891 17 P 0.180434 Electronic spatial extent (au): = 442.8983 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= -31.8770 YY= -31.8770 ZZ= -31.8770 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= -1.8090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.3230 YYYY= -181.3230 ZZZZ= -181.3230 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.6146 XXZZ= -56.6146 YYZZ= -56.6146 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.115995357065D+02 E-N=-1.793978330614D+03 KE= 5.019524179813D+02 Symmetry A KE= 2.858913194255D+02 Symmetry B1 KE= 7.202036618527D+01 Symmetry B2 KE= 7.202036618527D+01 Symmetry B3 KE= 7.202036618527D+01 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 0.312610115 2 1 0.010377673 -0.005991553 0.017009979 3 1 0.000000000 0.011983105 0.017009979 4 1 -0.010377673 -0.005991552 0.017009979 5 6 0.000000000 -0.294731643 -0.104203372 6 1 -0.010377673 -0.018034346 -0.000021103 7 1 0.000000000 -0.012042793 -0.016967773 8 1 0.010377673 -0.018034346 -0.000021103 9 6 0.255245091 0.147365821 -0.104203371 10 1 0.010429365 0.006021397 -0.016967773 11 1 0.010429365 0.018004502 -0.000021103 12 1 0.020807038 0.000029844 -0.000021103 13 6 -0.255245090 0.147365822 -0.104203372 14 1 -0.010429365 0.018004502 -0.000021103 15 1 -0.010429365 0.006021397 -0.016967773 16 1 -0.020807038 0.000029844 -0.000021103 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.312610115 RMS 0.088128198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.363640051 RMS 0.080845299 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 --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09171 0.09171 0.09171 Eigenvalues --- 0.09171 0.09171 0.09171 0.09171 0.09171 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 0.16656 0.16656 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 0.87536 0.87536 0.87536 0.87536 RFO step: Lambda=-4.19118193D-01 EMin= 5.52952249D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07292569 RMS(Int)= 0.00005678 Iteration 2 RMS(Cart)= 0.00004320 RMS(Int)= 0.00003370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003370 ClnCor: largest displacement from symmetrization is 5.84D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R2 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R3 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R4 2.77790 0.36364 0.00000 0.14631 0.14631 2.92421 R5 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R6 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R7 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R8 2.77790 0.36364 0.00000 0.14631 0.14631 2.92421 R9 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R10 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R11 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R12 2.77790 0.36364 0.00000 0.14631 0.14631 2.92421 R13 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R14 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R15 2.02200 0.01697 0.00000 0.01117 0.01117 2.03317 R16 2.77790 0.36364 0.00000 0.14631 0.14631 2.92421 A1 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A2 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A3 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A4 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A5 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A6 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A7 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A8 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A9 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A10 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A11 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A12 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A13 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A14 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A15 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A16 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A17 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A18 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A19 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A20 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A21 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A22 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A23 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A24 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 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 0.363640 0.000450 NO RMS Force 0.080845 0.000300 NO Maximum Displacement 0.170860 0.001800 NO RMS Displacement 0.072923 0.001200 NO Predicted change in Energy=-1.803038D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.547424 2 1 0 0.875041 -0.505205 1.917081 3 1 0 0.000000 1.010411 1.917081 4 1 0 -0.875041 -0.505205 1.917081 5 6 0 0.000000 -1.458925 -0.515808 6 1 0 -0.875041 -1.975843 -0.162715 7 1 0 0.000000 -1.470638 -1.591651 8 1 0 0.875041 -1.975843 -0.162715 9 6 0 1.263466 0.729462 -0.515808 10 1 0 1.273610 0.735319 -1.591651 11 1 0 1.273610 1.745730 -0.162715 12 1 0 2.148651 0.230114 -0.162715 13 6 0 -1.263466 0.729462 -0.515808 14 1 0 -1.273610 1.745730 -0.162715 15 1 0 -1.273610 0.735319 -1.591651 16 1 0 -2.148651 0.230114 -0.162715 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075907 0.000000 3 H 1.075907 1.750082 0.000000 4 H 1.075907 1.750082 1.750082 0.000000 5 C 2.526932 2.755763 3.466492 2.755763 0.000000 6 H 2.755763 3.090488 3.742855 2.547220 1.075907 7 H 3.466492 3.742855 4.297302 3.742855 1.075907 8 H 2.755763 2.547220 3.742855 3.090488 1.075907 9 C 2.526932 2.755763 2.755763 3.466492 2.526932 10 H 3.466492 3.742855 3.742855 4.297302 2.755763 11 H 2.755763 3.090488 2.547220 3.742855 3.466492 12 H 2.755763 2.547220 3.090488 3.742855 2.755763 13 C 2.526932 3.466492 2.755763 2.755763 2.526932 14 H 2.755763 3.742855 2.547220 3.090488 3.466492 15 H 3.466492 4.297302 3.742855 3.742855 2.755763 16 H 2.755763 3.742855 3.090488 2.547220 2.755763 17 P 1.547424 2.167056 2.167056 2.167056 1.547424 6 7 8 9 10 6 H 0.000000 7 H 1.750082 0.000000 8 H 1.750082 1.750082 0.000000 9 C 3.466492 2.755763 2.755763 0.000000 10 H 3.742855 2.547220 3.090488 1.075907 0.000000 11 H 4.297302 3.742855 3.742855 1.075907 1.750082 12 H 3.742855 3.090488 2.547220 1.075907 1.750082 13 C 2.755763 2.755763 3.466492 2.526932 2.755763 14 H 3.742855 3.742855 4.297302 2.755763 3.090488 15 H 3.090488 2.547220 3.742855 2.755763 2.547220 16 H 2.547220 3.090488 3.742855 3.466492 3.742855 17 P 2.167056 2.167056 2.167056 1.547424 2.167056 11 12 13 14 15 11 H 0.000000 12 H 1.750082 0.000000 13 C 2.755763 3.466492 0.000000 14 H 2.547220 3.742855 1.075907 0.000000 15 H 3.090488 3.742855 1.075907 1.750082 0.000000 16 H 3.742855 4.297302 1.075907 1.750082 1.750082 17 P 2.167056 2.167056 1.547424 2.167056 2.167056 16 17 16 H 0.000000 17 P 2.167056 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 0.893405 0.893405 0.893405 2 1 0 1.519326 0.281831 1.519326 3 1 0 1.519326 1.519326 0.281831 4 1 0 0.281831 1.519326 1.519326 5 6 0 -0.893405 -0.893405 0.893405 6 1 0 -1.519326 -0.281831 1.519326 7 1 0 -1.519326 -1.519326 0.281831 8 1 0 -0.281831 -1.519326 1.519326 9 6 0 0.893405 -0.893405 -0.893405 10 1 0 0.281831 -1.519326 -1.519326 11 1 0 1.519326 -0.281831 -1.519326 12 1 0 1.519326 -1.519326 -0.281831 13 6 0 -0.893405 0.893405 -0.893405 14 1 0 -0.281831 1.519326 -1.519326 15 1 0 -1.519326 0.281831 -1.519326 16 1 0 -1.519326 1.519326 -0.281831 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4142664 4.4142664 4.4142664 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 298.6622017338 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= 1.11D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[P(CH3)4]+_opt_dgp12.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=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.642665133 A.U. after 11 cycles NFock= 11 Conv=0.91D-09 -V/T= 2.0001 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 0.191000794 2 1 0.008245953 -0.004760803 0.011650717 3 1 0.000000000 0.009521606 0.011650717 4 1 -0.008245953 -0.004760803 0.011650717 5 6 0.000000000 -0.180077275 -0.063666931 6 1 -0.008245953 -0.012571335 0.000604956 7 1 0.000000000 -0.007810532 -0.012860628 8 1 0.008245953 -0.012571335 0.000604956 9 6 0.155951495 0.090038637 -0.063666931 10 1 0.006764119 0.003905266 -0.012860628 11 1 0.006764119 0.013426872 0.000604956 12 1 0.015010072 -0.000855537 0.000604956 13 6 -0.155951495 0.090038638 -0.063666931 14 1 -0.006764119 0.013426872 0.000604956 15 1 -0.006764119 0.003905266 -0.012860628 16 1 -0.015010072 -0.000855537 0.000604956 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.191000794 RMS 0.053986566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.225952943 RMS 0.050322865 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= -1.75D-01 DEPred=-1.80D-01 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-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)= 0.10495080 RMS(Int)= 0.02048940 Iteration 2 RMS(Cart)= 0.04093009 RMS(Int)= 0.00019038 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019038 ClnCor: largest displacement from symmetrization is 5.41D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R2 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R3 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R4 2.92421 0.22595 0.29262 0.00000 0.29262 3.21683 R5 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R6 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R7 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R8 2.92421 0.22595 0.29262 0.00000 0.29262 3.21683 R9 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R10 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R11 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R12 2.92421 0.22595 0.29262 0.00000 0.29262 3.21683 R13 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R14 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R15 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R16 2.92421 0.22595 0.29262 0.00000 0.29262 3.21683 A1 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A2 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A3 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A4 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A5 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A6 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A7 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A8 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A9 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A10 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A11 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A12 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A13 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A14 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A15 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A16 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A17 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A18 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A19 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A20 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A21 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A22 1.89962 -0.00780 -0.02202 0.00000 -0.02236 1.87726 A23 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A24 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 0.225953 0.000450 NO RMS Force 0.050323 0.000300 NO Maximum Displacement 0.341458 0.001800 NO RMS Displacement 0.145752 0.001200 NO Predicted change in Energy=-1.074107D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.702271 2 1 0 0.877521 -0.506637 2.097773 3 1 0 0.000000 1.013274 2.097773 4 1 0 -0.877521 -0.506637 2.097773 5 6 0 0.000000 -1.604917 -0.567424 6 1 0 -0.877521 -2.146679 -0.221596 7 1 0 0.000000 -1.640042 -1.654582 8 1 0 0.877521 -2.146679 -0.221596 9 6 0 1.389899 0.802458 -0.567424 10 1 0 1.420318 0.820021 -1.654582 11 1 0 1.420318 1.833295 -0.221596 12 1 0 2.297839 0.313384 -0.221596 13 6 0 -1.389899 0.802458 -0.567424 14 1 0 -1.420318 1.833295 -0.221596 15 1 0 -1.420318 0.820021 -1.654582 16 1 0 -2.297839 0.313384 -0.221596 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087725 0.000000 3 H 1.087725 1.755042 0.000000 4 H 1.087725 1.755042 1.755042 0.000000 5 C 2.779797 3.013227 3.736067 3.013227 0.000000 6 H 3.013227 3.339069 4.016817 2.840636 1.087725 7 H 3.736067 4.016817 4.595678 4.016817 1.087725 8 H 3.013227 2.840636 4.016817 3.339069 1.087725 9 C 2.779797 3.013227 3.013227 3.736067 2.779797 10 H 3.736067 4.016817 4.016817 4.595678 3.013227 11 H 3.013227 3.339069 2.840636 4.016817 3.736067 12 H 3.013227 2.840636 3.339069 4.016817 3.013227 13 C 2.779797 3.736067 3.013227 3.013227 2.779797 14 H 3.013227 4.016817 2.840636 3.339069 3.736067 15 H 3.736067 4.595678 4.016817 4.016817 3.013227 16 H 3.013227 4.016817 3.339069 2.840636 3.013227 17 P 1.702271 2.329673 2.329673 2.329673 1.702271 6 7 8 9 10 6 H 0.000000 7 H 1.755042 0.000000 8 H 1.755042 1.755042 0.000000 9 C 3.736067 3.013227 3.013227 0.000000 10 H 4.016817 2.840636 3.339069 1.087725 0.000000 11 H 4.595678 4.016817 4.016817 1.087725 1.755042 12 H 4.016817 3.339069 2.840636 1.087725 1.755042 13 C 3.013227 3.013227 3.736067 2.779797 3.013227 14 H 4.016817 4.016817 4.595678 3.013227 3.339069 15 H 3.339069 2.840636 4.016817 3.013227 2.840636 16 H 2.840636 3.339069 4.016817 3.736067 4.016817 17 P 2.329673 2.329673 2.329673 1.702271 2.329673 11 12 13 14 15 11 H 0.000000 12 H 1.755042 0.000000 13 C 3.013227 3.736067 0.000000 14 H 2.840636 4.016817 1.087725 0.000000 15 H 3.339069 4.016817 1.087725 1.755042 0.000000 16 H 4.016817 4.595678 1.087725 1.755042 1.755042 17 P 2.329673 2.329673 1.702271 2.329673 2.329673 16 17 16 H 0.000000 17 P 2.329673 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 0.982807 0.982807 0.982807 2 1 0 1.624817 0.383815 1.624817 3 1 0 1.624817 1.624817 0.383815 4 1 0 0.383815 1.624817 1.624817 5 6 0 -0.982807 -0.982807 0.982807 6 1 0 -1.624817 -0.383815 1.624817 7 1 0 -1.624817 -1.624817 0.383815 8 1 0 -0.383815 -1.624817 1.624817 9 6 0 0.982807 -0.982807 -0.982807 10 1 0 0.383815 -1.624817 -1.624817 11 1 0 1.624817 -0.383815 -1.624817 12 1 0 1.624817 -1.624817 -0.383815 13 6 0 -0.982807 0.982807 -0.982807 14 1 0 -0.383815 1.624817 -1.624817 15 1 0 -1.624817 0.383815 -1.624817 16 1 0 -1.624817 1.624817 -0.383815 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7027891 3.7027891 3.7027891 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 276.0399731913 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= 2.22D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[P(CH3)4]+_opt_dgp12.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) (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=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.803227713 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0042 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 0.055393920 2 1 0.003778523 -0.002181531 0.001671444 3 1 0.000000000 0.004363062 0.001671444 4 1 -0.003778523 -0.002181531 0.001671444 5 6 0.000000000 -0.052225889 -0.018464640 6 1 -0.003778523 -0.002303029 0.001499619 7 1 0.000000000 -0.000121498 -0.004670682 8 1 0.003778523 -0.002303029 0.001499619 9 6 0.045228947 0.026112944 -0.018464640 10 1 0.000105220 0.000060749 -0.004670682 11 1 0.000105220 0.004423811 0.001499619 12 1 0.003883743 -0.002120782 0.001499619 13 6 -0.045228946 0.026112945 -0.018464640 14 1 -0.000105220 0.004423811 0.001499619 15 1 -0.000105220 0.000060749 -0.004670682 16 1 -0.003883743 -0.002120782 0.001499619 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.055393920 RMS 0.015678076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060408251 RMS 0.013461145 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 --- 0.05530 0.05530 0.05530 0.05530 0.08944 Eigenvalues --- 0.08944 0.08944 0.08944 0.08944 0.08944 Eigenvalues --- 0.08944 0.08944 0.09070 0.09070 0.09070 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 0.16326 0.16656 0.16656 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 --- 0.37375 0.56257 0.87536 0.87536 0.87536 RFO step: Lambda=-5.40099243D-04 EMin= 5.52952249D-02 Quartic linear search produced a step of 0.73135. Iteration 1 RMS(Cart)= 0.09711776 RMS(Int)= 0.00325310 Iteration 2 RMS(Cart)= 0.00653622 RMS(Int)= 0.00010573 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010573 ClnCor: largest displacement from symmetrization is 3.52D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R2 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R3 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R4 3.21683 0.06041 0.21401 0.00070 0.21471 3.43154 R5 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R6 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R7 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R8 3.21683 0.06041 0.21401 0.00070 0.21471 3.43154 R9 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R10 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R11 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R12 3.21683 0.06041 0.21401 0.00070 0.21471 3.43154 R13 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R14 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R15 2.05550 0.00467 0.01633 0.00875 0.02508 2.08059 R16 3.21683 0.06041 0.21401 0.00070 0.21471 3.43154 A1 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A2 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A3 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A4 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A5 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A6 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A7 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A8 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A9 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A10 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A11 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A12 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A13 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A14 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A15 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A16 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A17 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A18 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A19 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A20 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A21 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A22 1.87726 0.00003 -0.01636 0.00741 -0.00913 1.86813 A23 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A24 1.94293 -0.00003 0.01566 -0.00696 0.00850 1.95143 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 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 0.060408 0.000450 NO RMS Force 0.013461 0.000300 NO Maximum Displacement 0.240278 0.001800 NO RMS Displacement 0.103630 0.001200 NO Predicted change in Energy=-4.877571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.815891 2 1 0 0.885250 -0.511099 2.224923 3 1 0 0.000000 1.022199 2.224923 4 1 0 -0.885250 -0.511099 2.224923 5 6 0 0.000000 -1.712039 -0.605297 6 1 0 -0.885250 -2.268044 -0.259772 7 1 0 0.000000 -1.756945 -1.705379 8 1 0 0.885250 -2.268044 -0.259772 9 6 0 1.482669 0.856019 -0.605297 10 1 0 1.521559 0.878472 -1.705379 11 1 0 1.521559 1.900671 -0.259772 12 1 0 2.406809 0.367373 -0.259772 13 6 0 -1.482669 0.856019 -0.605297 14 1 0 -1.521559 1.900671 -0.259772 15 1 0 -1.521559 0.878472 -1.705379 16 1 0 -2.406809 0.367373 -0.259772 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100998 0.000000 3 H 1.100998 1.770500 0.000000 4 H 1.100998 1.770500 1.770500 0.000000 5 C 2.965338 3.199386 3.935251 3.199386 0.000000 6 H 3.199386 3.520687 4.216998 3.043117 1.100998 7 H 3.935251 4.216998 4.813618 4.216998 1.100998 8 H 3.199386 3.043117 4.216998 3.520687 1.100998 9 C 2.965338 3.199386 3.199386 3.935251 2.965338 10 H 3.935251 4.216998 4.216998 4.813618 3.199386 11 H 3.199386 3.520687 3.043117 4.216998 3.935251 12 H 3.199386 3.043117 3.520687 4.216998 3.199386 13 C 2.965338 3.935251 3.199386 3.199386 2.965338 14 H 3.199386 4.216998 3.043117 3.520687 3.935251 15 H 3.935251 4.813618 4.216998 4.216998 3.199386 16 H 3.199386 4.216998 3.520687 3.043117 3.199386 17 P 1.815891 2.448504 2.448504 2.448504 1.815891 6 7 8 9 10 6 H 0.000000 7 H 1.770500 0.000000 8 H 1.770500 1.770500 0.000000 9 C 3.935251 3.199386 3.199386 0.000000 10 H 4.216998 3.043117 3.520687 1.100998 0.000000 11 H 4.813618 4.216998 4.216998 1.100998 1.770500 12 H 4.216998 3.520687 3.043117 1.100998 1.770500 13 C 3.199386 3.199386 3.935251 2.965338 3.199386 14 H 4.216998 4.216998 4.813618 3.199386 3.520687 15 H 3.520687 3.043117 4.216998 3.199386 3.043117 16 H 3.043117 3.520687 4.216998 3.935251 4.216998 17 P 2.448504 2.448504 2.448504 1.815891 2.448504 11 12 13 14 15 11 H 0.000000 12 H 1.770500 0.000000 13 C 3.199386 3.935251 0.000000 14 H 3.043117 4.216998 1.100998 0.000000 15 H 3.520687 4.216998 1.100998 1.770500 0.000000 16 H 4.216998 4.813618 1.100998 1.770500 1.770500 17 P 2.448504 2.448504 1.815891 2.448504 2.448504 16 17 16 H 0.000000 17 P 2.448504 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 1.048405 1.048405 1.048405 2 1 0 1.701871 0.449938 1.701871 3 1 0 1.701871 1.701871 0.449938 4 1 0 0.449938 1.701871 1.701871 5 6 0 -1.048405 -1.048405 1.048405 6 1 0 -1.701871 -0.449938 1.701871 7 1 0 -1.701871 -1.701871 0.449938 8 1 0 -0.449938 -1.701871 1.701871 9 6 0 1.048405 -1.048405 -1.048405 10 1 0 0.449938 -1.701871 -1.701871 11 1 0 1.701871 -0.449938 -1.701871 12 1 0 1.701871 -1.701871 -0.449938 13 6 0 -1.048405 1.048405 -1.048405 14 1 0 -0.449938 1.701871 -1.701871 15 1 0 -1.701871 0.449938 -1.701871 16 1 0 -1.701871 1.701871 -0.449938 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2847654 3.2847654 3.2847654 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 261.6108454105 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[P(CH3)4]+_opt_dgp12.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=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.824929038 A.U. after 10 cycles NFock= 10 Conv=0.33D-09 -V/T= 2.0063 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 0.013607003 2 1 -0.002181103 0.001259260 -0.005546087 3 1 0.000000000 -0.002518521 -0.005546087 4 1 0.002181103 0.001259260 -0.005546087 5 6 0.000000000 -0.012828806 -0.004535668 6 1 0.002181103 0.005648655 0.000661454 7 1 0.000000000 0.004389394 0.004223180 8 1 -0.002181103 0.005648655 0.000661454 9 6 0.011110072 0.006414403 -0.004535668 10 1 -0.003801327 -0.002194697 0.004223180 11 1 -0.003801327 -0.004713218 0.000661454 12 1 -0.005982430 -0.000935437 0.000661454 13 6 -0.011110072 0.006414403 -0.004535668 14 1 0.003801327 -0.004713218 0.000661454 15 1 0.003801327 -0.002194697 0.004223180 16 1 0.005982430 -0.000935437 0.000661454 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013607003 RMS 0.004821981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004398694 RMS 0.002908518 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= -2.17D-02 DEPred=-4.88D-04 R= 4.45D+01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 8.4853D-01 1.3207D+00 Trust test= 4.45D+01 RLast= 4.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08885 Eigenvalues --- 0.08885 0.08885 0.08885 0.08885 0.08885 Eigenvalues --- 0.08885 0.08885 0.09070 0.09070 0.09070 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 0.16212 0.16656 0.16656 0.29982 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 0.38154 0.87536 0.87536 0.87536 RFO step: Lambda=-2.58457539D-03 EMin= 5.52952249D-02 Quartic linear search produced a step of -0.10704. Iteration 1 RMS(Cart)= 0.02271559 RMS(Int)= 0.00025882 Iteration 2 RMS(Cart)= 0.00023449 RMS(Int)= 0.00013345 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013345 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R2 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R3 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R4 3.43154 -0.00303 -0.02298 0.01270 -0.01028 3.42125 R5 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R6 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R7 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R8 3.43154 -0.00303 -0.02298 0.01270 -0.01028 3.42125 R9 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R10 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R11 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R12 3.43154 -0.00303 -0.02298 0.01270 -0.01028 3.42125 R13 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R14 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R15 2.08059 -0.00440 -0.00268 -0.00862 -0.01130 2.06928 R16 3.43154 -0.00303 -0.02298 0.01270 -0.01028 3.42125 A1 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A2 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A3 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A4 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A5 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A6 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A7 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A8 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A9 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A10 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A11 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A12 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A13 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A14 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A15 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A16 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A17 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A18 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A19 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A20 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A21 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A22 1.86813 0.00437 0.00098 0.02376 0.02450 1.89263 A23 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A24 1.95143 -0.00404 -0.00091 -0.02196 -0.02312 1.92831 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 0.004399 0.000450 NO RMS Force 0.002909 0.000300 NO Maximum Displacement 0.059096 0.001800 NO RMS Displacement 0.022868 0.001200 NO Predicted change in Energy=-1.518330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.810450 2 1 0 0.888350 -0.512889 2.193651 3 1 0 0.000000 1.025778 2.193651 4 1 0 -0.888350 -0.512889 2.193651 5 6 0 0.000000 -1.706908 -0.603483 6 1 0 -0.888350 -2.239157 -0.247661 7 1 0 0.000000 -1.726268 -1.698329 8 1 0 0.888350 -2.239157 -0.247661 9 6 0 1.478226 0.853454 -0.603483 10 1 0 1.494992 0.863134 -1.698329 11 1 0 1.494992 1.888912 -0.247661 12 1 0 2.383341 0.350245 -0.247661 13 6 0 -1.478226 0.853454 -0.603483 14 1 0 -1.494992 1.888912 -0.247661 15 1 0 -1.494992 0.863134 -1.698329 16 1 0 -2.383341 0.350245 -0.247661 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095017 0.000000 3 H 1.095017 1.776699 0.000000 4 H 1.095017 1.776699 1.776699 0.000000 5 C 2.956452 3.168407 3.910439 3.168407 0.000000 6 H 3.168407 3.478026 4.172405 2.989984 1.095017 7 H 3.910439 4.172405 4.766683 4.172405 1.095017 8 H 3.168407 2.989984 4.172405 3.478026 1.095017 9 C 2.956452 3.168407 3.168407 3.910439 2.956452 10 H 3.910439 4.172405 4.172405 4.766683 3.168407 11 H 3.168407 3.478026 2.989984 4.172405 3.910439 12 H 3.168407 2.989984 3.478026 4.172405 3.168407 13 C 2.956452 3.910439 3.168407 3.168407 2.956452 14 H 3.168407 4.172405 2.989984 3.478026 3.910439 15 H 3.910439 4.766683 4.172405 4.172405 3.168407 16 H 3.168407 4.172405 3.478026 2.989984 3.168407 17 P 1.810450 2.421637 2.421637 2.421637 1.810450 6 7 8 9 10 6 H 0.000000 7 H 1.776699 0.000000 8 H 1.776699 1.776699 0.000000 9 C 3.910439 3.168407 3.168407 0.000000 10 H 4.172405 2.989984 3.478026 1.095017 0.000000 11 H 4.766683 4.172405 4.172405 1.095017 1.776699 12 H 4.172405 3.478026 2.989984 1.095017 1.776699 13 C 3.168407 3.168407 3.910439 2.956452 3.168407 14 H 4.172405 4.172405 4.766683 3.168407 3.478026 15 H 3.478026 2.989984 4.172405 3.168407 2.989984 16 H 2.989984 3.478026 4.172405 3.910439 4.172405 17 P 2.421637 2.421637 2.421637 1.810450 2.421637 11 12 13 14 15 11 H 0.000000 12 H 1.776699 0.000000 13 C 3.168407 3.910439 0.000000 14 H 2.989984 4.172405 1.095017 0.000000 15 H 3.478026 4.172405 1.095017 1.776699 0.000000 16 H 4.172405 4.766683 1.095017 1.776699 1.776699 17 P 2.421637 2.421637 1.810450 2.421637 2.421637 16 17 16 H 0.000000 17 P 2.421637 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 1.045264 1.045264 1.045264 2 1 0 1.685277 0.428961 1.685277 3 1 0 1.685277 1.685277 0.428961 4 1 0 0.428961 1.685277 1.685277 5 6 0 -1.045264 -1.045264 1.045264 6 1 0 -1.685277 -0.428961 1.685277 7 1 0 -1.685277 -1.685277 0.428961 8 1 0 -0.428961 -1.685277 1.685277 9 6 0 1.045264 -1.045264 -1.045264 10 1 0 0.428961 -1.685277 -1.685277 11 1 0 1.685277 -0.428961 -1.685277 12 1 0 1.685277 -1.685277 -0.428961 13 6 0 -1.045264 1.045264 -1.045264 14 1 0 -0.428961 1.685277 -1.685277 15 1 0 -1.685277 0.428961 -1.685277 16 1 0 -1.685277 1.685277 -0.428961 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3211697 3.3211697 3.3211697 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 263.0423339451 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= 3.35D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[P(CH3)4]+_opt_dgp12.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=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826849435 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 0.005508240 2 1 -0.000434442 0.000250825 -0.001340997 3 1 0.000000000 -0.000501651 -0.001340997 4 1 0.000434442 0.000250825 -0.001340997 5 6 0.000000000 -0.005193218 -0.001836080 6 1 0.000434442 0.001347912 0.000210519 7 1 0.000000000 0.001097087 0.000919960 8 1 -0.000434442 0.001347912 0.000210519 9 6 0.004497459 0.002596609 -0.001836080 10 1 -0.000950105 -0.000548544 0.000919960 11 1 -0.000950105 -0.001050194 0.000210519 12 1 -0.001384547 -0.000297718 0.000210519 13 6 -0.004497459 0.002596609 -0.001836080 14 1 0.000950105 -0.001050194 0.000210519 15 1 0.000950105 -0.000548544 0.000919960 16 1 0.001384547 -0.000297718 0.000210519 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508240 RMS 0.001691744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001485249 RMS 0.000767729 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= -1.92D-03 DEPred=-1.52D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7434D-01 Trust test= 1.26D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09047 Eigenvalues --- 0.09047 0.09047 0.09047 0.09047 0.09047 Eigenvalues --- 0.09047 0.09047 0.09070 0.09070 0.09070 Eigenvalues --- 0.12565 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.29503 Eigenvalues --- 0.36484 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 RFO step: Lambda=-1.21753679D-04 EMin= 5.52952249D-02 Quartic linear search produced a step of 0.27596. Iteration 1 RMS(Cart)= 0.00470824 RMS(Int)= 0.00006931 Iteration 2 RMS(Cart)= 0.00003722 RMS(Int)= 0.00006036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006036 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R2 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R3 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R4 3.42125 0.00149 -0.00284 0.00999 0.00716 3.42841 R5 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R6 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R7 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R8 3.42125 0.00149 -0.00284 0.00999 0.00716 3.42841 R9 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R10 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R11 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R12 3.42125 0.00149 -0.00284 0.00999 0.00716 3.42841 R13 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R14 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R15 2.06928 -0.00094 -0.00312 0.00001 -0.00311 2.06617 R16 3.42125 0.00149 -0.00284 0.00999 0.00716 3.42841 A1 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A2 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A3 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A4 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A5 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A6 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A7 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A8 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A9 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A10 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A11 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A12 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A13 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A14 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A15 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A16 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A17 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A18 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A19 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A20 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A21 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A22 1.89263 0.00112 0.00676 0.00247 0.00912 1.90174 A23 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A24 1.92831 -0.00108 -0.00638 -0.00238 -0.00887 1.91944 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 0.001485 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.011641 0.001800 NO RMS Displacement 0.004729 0.001200 NO Predicted change in Energy=-1.612028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.814236 2 1 0 0.889920 -0.513795 2.187758 3 1 0 0.000000 1.027591 2.187758 4 1 0 -0.889920 -0.513795 2.187758 5 6 0 0.000000 -1.710478 -0.604745 6 1 0 -0.889920 -2.233903 -0.244842 7 1 0 0.000000 -1.720108 -1.698075 8 1 0 0.889920 -2.233903 -0.244842 9 6 0 1.481317 0.855239 -0.604745 10 1 0 1.489657 0.860054 -1.698075 11 1 0 1.489657 1.887645 -0.244842 12 1 0 2.379577 0.346258 -0.244842 13 6 0 -1.481317 0.855239 -0.604745 14 1 0 -1.489657 1.887645 -0.244842 15 1 0 -1.489657 0.860054 -1.698075 16 1 0 -2.379577 0.346258 -0.244842 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093372 0.000000 3 H 1.093372 1.779840 0.000000 4 H 1.093372 1.779840 1.779840 0.000000 5 C 2.962635 3.165767 3.910894 3.165767 0.000000 6 H 3.165767 3.470467 4.164954 2.979314 1.093372 7 H 3.910894 4.164954 4.759153 4.164954 1.093372 8 H 3.165767 2.979314 4.164954 3.470467 1.093372 9 C 2.962635 3.165767 3.165767 3.910894 2.962635 10 H 3.910894 4.164954 4.164954 4.759153 3.165767 11 H 3.165767 3.470467 2.979314 4.164954 3.910894 12 H 3.165767 2.979314 3.470467 4.164954 3.165767 13 C 2.962635 3.910894 3.165767 3.165767 2.962635 14 H 3.165767 4.164954 2.979314 3.470467 3.910894 15 H 3.910894 4.759153 4.164954 4.164954 3.165767 16 H 3.165767 4.164954 3.470467 2.979314 3.165767 17 P 1.814236 2.417070 2.417070 2.417070 1.814236 6 7 8 9 10 6 H 0.000000 7 H 1.779840 0.000000 8 H 1.779840 1.779840 0.000000 9 C 3.910894 3.165767 3.165767 0.000000 10 H 4.164954 2.979314 3.470467 1.093372 0.000000 11 H 4.759153 4.164954 4.164954 1.093372 1.779840 12 H 4.164954 3.470467 2.979314 1.093372 1.779840 13 C 3.165767 3.165767 3.910894 2.962635 3.165767 14 H 4.164954 4.164954 4.759153 3.165767 3.470467 15 H 3.470467 2.979314 4.164954 3.165767 2.979314 16 H 2.979314 3.470467 4.164954 3.910894 4.164954 17 P 2.417070 2.417070 2.417070 1.814236 2.417070 11 12 13 14 15 11 H 0.000000 12 H 1.779840 0.000000 13 C 3.165767 3.910894 0.000000 14 H 2.979314 4.164954 1.093372 0.000000 15 H 3.470467 4.164954 1.093372 1.779840 0.000000 16 H 4.164954 4.759153 1.093372 1.779840 1.779840 17 P 2.417070 2.417070 1.814236 2.417070 2.417070 16 17 16 H 0.000000 17 P 2.417070 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 1.047450 1.047450 1.047450 2 1 0 1.682615 0.424078 1.682615 3 1 0 1.682615 1.682615 0.424078 4 1 0 0.424078 1.682615 1.682615 5 6 0 -1.047450 -1.047450 1.047450 6 1 0 -1.682615 -0.424078 1.682615 7 1 0 -1.682615 -1.682615 0.424078 8 1 0 -0.424078 -1.682615 1.682615 9 6 0 1.047450 -1.047450 -1.047450 10 1 0 0.424078 -1.682615 -1.682615 11 1 0 1.682615 -0.424078 -1.682615 12 1 0 1.682615 -1.682615 -0.424078 13 6 0 -1.047450 1.047450 -1.047450 14 1 0 -0.424078 1.682615 -1.682615 15 1 0 -1.682615 0.424078 -1.682615 16 1 0 -1.682615 1.682615 -0.424078 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3154822 3.3154822 3.3154822 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 262.8994209078 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= 3.39D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[P(CH3)4]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827023560 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 0.000942490 2 1 -0.000012638 0.000007297 -0.000049827 3 1 0.000000000 -0.000014594 -0.000049827 4 1 0.000012638 0.000007297 -0.000049827 5 6 0.000000000 -0.000888588 -0.000314163 6 1 0.000012638 0.000049409 0.000009729 7 1 0.000000000 0.000042112 0.000030368 8 1 -0.000012638 0.000049409 0.000009729 9 6 0.000769540 0.000444294 -0.000314163 10 1 -0.000036470 -0.000021056 0.000030368 11 1 -0.000036470 -0.000035650 0.000009729 12 1 -0.000049109 -0.000013759 0.000009729 13 6 -0.000769540 0.000444294 -0.000314163 14 1 0.000036470 -0.000035650 0.000009729 15 1 0.000036470 -0.000021056 0.000030368 16 1 0.000049109 -0.000013759 0.000009729 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942490 RMS 0.000265149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793010 RMS 0.000177064 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= -1.74D-04 DEPred=-1.61D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 1.4270D+00 1.4273D-01 Trust test= 1.08D+00 RLast= 4.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09109 0.09109 0.09109 Eigenvalues --- 0.09109 0.09109 0.09109 0.09109 0.09109 Eigenvalues --- 0.11793 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.29408 Eigenvalues --- 0.36652 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.31666608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11755 -0.11755 Iteration 1 RMS(Cart)= 0.00096732 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 2.42D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R2 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R3 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R4 3.42841 0.00079 0.00084 0.00248 0.00332 3.43173 R5 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R6 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R7 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R8 3.42841 0.00079 0.00084 0.00248 0.00332 3.43173 R9 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R10 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R11 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R12 3.42841 0.00079 0.00084 0.00248 0.00332 3.43173 R13 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R14 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R15 2.06617 -0.00003 -0.00037 0.00017 -0.00019 2.06598 R16 3.42841 0.00079 0.00084 0.00248 0.00332 3.43173 A1 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A2 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A3 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A4 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A5 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A6 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A7 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A8 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A9 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A10 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A11 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A12 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A13 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A14 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A15 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A16 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A17 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A18 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A19 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A20 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A21 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A22 1.90174 0.00004 0.00107 -0.00020 0.00087 1.90261 A23 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A24 1.91944 -0.00004 -0.00104 0.00019 -0.00085 1.91859 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 0.000793 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.003318 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-5.741219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.815992 2 1 0 0.890113 -0.513907 2.188602 3 1 0 0.000000 1.027814 2.188602 4 1 0 -0.890113 -0.513907 2.188602 5 6 0 0.000000 -1.712134 -0.605331 6 1 0 -0.890113 -2.234736 -0.245018 7 1 0 0.000000 -1.720829 -1.698566 8 1 0 0.890113 -2.234736 -0.245018 9 6 0 1.482751 0.856067 -0.605331 10 1 0 1.490281 0.860414 -1.698566 11 1 0 1.490281 1.888228 -0.245018 12 1 0 2.380394 0.346507 -0.245018 13 6 0 -1.482751 0.856067 -0.605331 14 1 0 -1.490281 1.888228 -0.245018 15 1 0 -1.490281 0.860414 -1.698566 16 1 0 -2.380394 0.346507 -0.245018 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093270 0.000000 3 H 1.093270 1.780226 0.000000 4 H 1.093270 1.780226 1.780226 0.000000 5 C 2.965503 3.167666 3.913230 3.167666 0.000000 6 H 3.167666 3.471737 4.166418 2.980563 1.093270 7 H 3.913230 4.166418 4.760789 4.166418 1.093270 8 H 3.167666 2.980563 4.166418 3.471737 1.093270 9 C 2.965503 3.167666 3.167666 3.913230 2.965503 10 H 3.913230 4.166418 4.166418 4.760789 3.167666 11 H 3.167666 3.471737 2.980563 4.166418 3.913230 12 H 3.167666 2.980563 3.471737 4.166418 3.167666 13 C 2.965503 3.913230 3.167666 3.167666 2.965503 14 H 3.167666 4.166418 2.980563 3.471737 3.913230 15 H 3.913230 4.760789 4.166418 4.166418 3.167666 16 H 3.167666 4.166418 3.471737 2.980563 3.167666 17 P 1.815992 2.417929 2.417929 2.417929 1.815992 6 7 8 9 10 6 H 0.000000 7 H 1.780226 0.000000 8 H 1.780226 1.780226 0.000000 9 C 3.913230 3.167666 3.167666 0.000000 10 H 4.166418 2.980563 3.471737 1.093270 0.000000 11 H 4.760789 4.166418 4.166418 1.093270 1.780226 12 H 4.166418 3.471737 2.980563 1.093270 1.780226 13 C 3.167666 3.167666 3.913230 2.965503 3.167666 14 H 4.166418 4.166418 4.760789 3.167666 3.471737 15 H 3.471737 2.980563 4.166418 3.167666 2.980563 16 H 2.980563 3.471737 4.166418 3.913230 4.166418 17 P 2.417929 2.417929 2.417929 1.815992 2.417929 11 12 13 14 15 11 H 0.000000 12 H 1.780226 0.000000 13 C 3.167666 3.913230 0.000000 14 H 2.980563 4.166418 1.093270 0.000000 15 H 3.471737 4.166418 1.093270 1.780226 0.000000 16 H 4.166418 4.760789 1.093270 1.780226 1.780226 17 P 2.417929 2.417929 1.815992 2.417929 2.417929 16 17 16 H 0.000000 17 P 2.417929 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 1.048463 1.048463 1.048463 2 1 0 1.683193 0.424383 1.683193 3 1 0 1.683193 1.683193 0.424383 4 1 0 0.424383 1.683193 1.683193 5 6 0 -1.048463 -1.048463 1.048463 6 1 0 -1.683193 -0.424383 1.683193 7 1 0 -1.683193 -1.683193 0.424383 8 1 0 -0.424383 -1.683193 1.683193 9 6 0 1.048463 -1.048463 -1.048463 10 1 0 0.424383 -1.683193 -1.683193 11 1 0 1.683193 -0.424383 -1.683193 12 1 0 1.683193 -1.683193 -0.424383 13 6 0 -1.048463 1.048463 -1.048463 14 1 0 -0.424383 1.683193 -1.683193 15 1 0 -1.683193 0.424383 -1.683193 16 1 0 -1.683193 1.683193 -0.424383 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3103252 3.3103252 3.3103252 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 262.7259378230 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= 3.41D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[P(CH3)4]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030148 A.U. after 7 cycles NFock= 7 Conv=0.68D-09 -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 0.000096742 2 1 0.000004647 -0.000002683 0.000020748 3 1 0.000000000 0.000005366 0.000020748 4 1 -0.000004647 -0.000002683 0.000020748 5 6 0.000000000 -0.000091209 -0.000032247 6 1 -0.000004647 -0.000020456 -0.000004386 7 1 0.000000000 -0.000017772 -0.000011975 8 1 0.000004647 -0.000020456 -0.000004386 9 6 0.000078989 0.000045604 -0.000032247 10 1 0.000015391 0.000008886 -0.000011975 11 1 0.000015391 0.000014253 -0.000004386 12 1 0.000020039 0.000006203 -0.000004386 13 6 -0.000078989 0.000045604 -0.000032247 14 1 -0.000015391 0.000014253 -0.000004386 15 1 -0.000015391 0.000008886 -0.000011975 16 1 -0.000020039 0.000006203 -0.000004386 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096742 RMS 0.000029019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158985 RMS 0.000036748 Search for a local minimum. Step number 7 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 7 DE= -6.59D-06 DEPred=-5.74D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-03 DXNew= 1.4270D+00 2.3679D-02 Trust test= 1.15D+00 RLast= 7.89D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09115 0.09115 0.09115 Eigenvalues --- 0.09115 0.09115 0.09115 0.09115 0.09115 Eigenvalues --- 0.12293 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.24387 Eigenvalues --- 0.36784 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.25718529D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28538 -0.31805 0.03268 Iteration 1 RMS(Cart)= 0.00035443 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R2 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R3 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R4 3.43173 0.00016 0.00071 0.00000 0.00071 3.43244 R5 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R6 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R7 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R8 3.43173 0.00016 0.00071 0.00000 0.00071 3.43244 R9 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R10 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R11 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R12 3.43173 0.00016 0.00071 0.00000 0.00071 3.43244 R13 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R14 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R15 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R16 3.43173 0.00016 0.00071 0.00000 0.00071 3.43244 A1 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A2 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A3 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A4 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A5 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A6 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A7 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A8 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A9 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A10 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A11 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A12 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A13 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A14 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A15 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A16 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A17 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A18 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A19 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A20 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A21 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A22 1.90261 -0.00002 -0.00005 -0.00001 -0.00005 1.90256 A23 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A24 1.91859 0.00002 0.00005 0.00001 0.00005 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 0.000159 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-2.301914D-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) 1.816 -DE/DX = 0.0002 ! ! 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) 1.816 -DE/DX = 0.0002 ! ! 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) 1.816 -DE/DX = 0.0002 ! ! 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) 1.816 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.0117 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0117 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9269 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0117 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9269 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9269 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0117 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0117 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9269 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0117 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9269 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9269 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0117 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0117 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9269 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0117 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9269 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9269 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0117 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0117 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9269 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0117 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9269 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9269 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 180.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 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 1.815992 2 1 0 0.890113 -0.513907 2.188602 3 1 0 0.000000 1.027814 2.188602 4 1 0 -0.890113 -0.513907 2.188602 5 6 0 0.000000 -1.712134 -0.605331 6 1 0 -0.890113 -2.234736 -0.245018 7 1 0 0.000000 -1.720829 -1.698566 8 1 0 0.890113 -2.234736 -0.245018 9 6 0 1.482751 0.856067 -0.605331 10 1 0 1.490281 0.860414 -1.698566 11 1 0 1.490281 1.888228 -0.245018 12 1 0 2.380394 0.346507 -0.245018 13 6 0 -1.482751 0.856067 -0.605331 14 1 0 -1.490281 1.888228 -0.245018 15 1 0 -1.490281 0.860414 -1.698566 16 1 0 -2.380394 0.346507 -0.245018 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093270 0.000000 3 H 1.093270 1.780226 0.000000 4 H 1.093270 1.780226 1.780226 0.000000 5 C 2.965503 3.167666 3.913230 3.167666 0.000000 6 H 3.167666 3.471737 4.166418 2.980563 1.093270 7 H 3.913230 4.166418 4.760789 4.166418 1.093270 8 H 3.167666 2.980563 4.166418 3.471737 1.093270 9 C 2.965503 3.167666 3.167666 3.913230 2.965503 10 H 3.913230 4.166418 4.166418 4.760789 3.167666 11 H 3.167666 3.471737 2.980563 4.166418 3.913230 12 H 3.167666 2.980563 3.471737 4.166418 3.167666 13 C 2.965503 3.913230 3.167666 3.167666 2.965503 14 H 3.167666 4.166418 2.980563 3.471737 3.913230 15 H 3.913230 4.760789 4.166418 4.166418 3.167666 16 H 3.167666 4.166418 3.471737 2.980563 3.167666 17 P 1.815992 2.417929 2.417929 2.417929 1.815992 6 7 8 9 10 6 H 0.000000 7 H 1.780226 0.000000 8 H 1.780226 1.780226 0.000000 9 C 3.913230 3.167666 3.167666 0.000000 10 H 4.166418 2.980563 3.471737 1.093270 0.000000 11 H 4.760789 4.166418 4.166418 1.093270 1.780226 12 H 4.166418 3.471737 2.980563 1.093270 1.780226 13 C 3.167666 3.167666 3.913230 2.965503 3.167666 14 H 4.166418 4.166418 4.760789 3.167666 3.471737 15 H 3.471737 2.980563 4.166418 3.167666 2.980563 16 H 2.980563 3.471737 4.166418 3.913230 4.166418 17 P 2.417929 2.417929 2.417929 1.815992 2.417929 11 12 13 14 15 11 H 0.000000 12 H 1.780226 0.000000 13 C 3.167666 3.913230 0.000000 14 H 2.980563 4.166418 1.093270 0.000000 15 H 3.471737 4.166418 1.093270 1.780226 0.000000 16 H 4.166418 4.760789 1.093270 1.780226 1.780226 17 P 2.417929 2.417929 1.815992 2.417929 2.417929 16 17 16 H 0.000000 17 P 2.417929 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 1.048463 1.048463 1.048463 2 1 0 1.683193 0.424383 1.683193 3 1 0 1.683193 1.683193 0.424383 4 1 0 0.424383 1.683193 1.683193 5 6 0 -1.048463 -1.048463 1.048463 6 1 0 -1.683193 -0.424383 1.683193 7 1 0 -1.683193 -1.683193 0.424383 8 1 0 -0.424383 -1.683193 1.683193 9 6 0 1.048463 -1.048463 -1.048463 10 1 0 0.424383 -1.683193 -1.683193 11 1 0 1.683193 -0.424383 -1.683193 12 1 0 1.683193 -1.683193 -0.424383 13 6 0 -1.048463 1.048463 -1.048463 14 1 0 -0.424383 1.683193 -1.683193 15 1 0 -1.683193 0.424383 -1.683193 16 1 0 -1.683193 1.683193 -0.424383 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3103252 3.3103252 3.3103252 ********************************************************************** 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 -- -77.34279 -10.37609 -10.37609 -10.37609 -10.37608 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99288 Alpha occ. eigenvalues -- -0.89091 -0.89091 -0.89091 -0.73299 -0.63382 Alpha occ. eigenvalues -- -0.63382 -0.63382 -0.60231 -0.60231 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53931 -0.53931 -0.53931 Alpha virt. eigenvalues -- -0.10997 -0.10997 -0.10997 -0.10157 -0.05072 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03827 -0.03827 -0.03827 Alpha virt. eigenvalues -- 0.00641 0.00641 0.00641 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19726 0.19726 0.19726 0.24764 Alpha virt. eigenvalues -- 0.24764 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46734 0.46734 0.46734 0.47411 0.56959 Alpha virt. eigenvalues -- 0.56959 0.57701 0.57701 0.57701 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69733 0.69733 0.69733 Alpha virt. eigenvalues -- 0.71104 0.71642 0.71642 0.71642 0.74115 Alpha virt. eigenvalues -- 0.74115 0.81631 0.81631 0.81631 1.09583 Alpha virt. eigenvalues -- 1.09583 1.09583 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23829 1.30736 1.30736 1.50592 1.50592 Alpha virt. eigenvalues -- 1.50592 1.75139 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85328 1.87438 1.87438 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88006 1.93274 1.93274 1.93274 1.96567 Alpha virt. eigenvalues -- 1.96567 1.96567 2.14687 2.14687 2.14687 Alpha virt. eigenvalues -- 2.19128 2.19128 2.19128 2.19426 2.19426 Alpha virt. eigenvalues -- 2.41969 2.47510 2.47510 2.47510 2.61140 Alpha virt. eigenvalues -- 2.61140 2.65371 2.65371 2.65371 2.67397 Alpha virt. eigenvalues -- 2.67397 2.67397 2.95842 3.00665 3.00665 Alpha virt. eigenvalues -- 3.00665 3.22462 3.22462 3.22462 3.24343 Alpha virt. eigenvalues -- 3.24343 3.25157 3.25157 3.25157 3.34982 Alpha virt. eigenvalues -- 4.26253 4.27354 4.27354 4.27354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135713 0.377518 0.377518 0.377518 -0.032310 -0.001799 2 H 0.377518 0.484038 -0.016351 -0.016351 -0.001799 -0.000138 3 H 0.377518 -0.016351 0.484038 -0.016351 0.001671 0.000006 4 H 0.377518 -0.016351 -0.016351 0.484038 -0.001799 0.000786 5 C -0.032310 -0.001799 0.001671 -0.001799 5.135713 0.377518 6 H -0.001799 -0.000138 0.000006 0.000786 0.377518 0.484038 7 H 0.001671 0.000006 -0.000029 0.000006 0.377518 -0.016351 8 H -0.001799 0.000786 0.000006 -0.000138 0.377518 -0.016351 9 C -0.032310 -0.001799 -0.001799 0.001671 -0.032310 0.001671 10 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 0.000006 11 H -0.001799 -0.000138 0.000786 0.000006 0.001671 -0.000029 12 H -0.001799 0.000786 -0.000138 0.000006 -0.001799 0.000006 13 C -0.032310 0.001671 -0.001799 -0.001799 -0.032310 -0.001799 14 H -0.001799 0.000006 0.000786 -0.000138 0.001671 0.000006 15 H 0.001671 -0.000029 0.000006 0.000006 -0.001799 -0.000138 16 H -0.001799 0.000006 -0.000138 0.000786 -0.001799 0.000786 17 P 0.345373 -0.021441 -0.021441 -0.021441 0.345373 -0.021441 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.032310 0.001671 -0.001799 -0.001799 2 H 0.000006 0.000786 -0.001799 0.000006 -0.000138 0.000786 3 H -0.000029 0.000006 -0.001799 0.000006 0.000786 -0.000138 4 H 0.000006 -0.000138 0.001671 -0.000029 0.000006 0.000006 5 C 0.377518 0.377518 -0.032310 -0.001799 0.001671 -0.001799 6 H -0.016351 -0.016351 0.001671 0.000006 -0.000029 0.000006 7 H 0.484038 -0.016351 -0.001799 0.000786 0.000006 -0.000138 8 H -0.016351 0.484038 -0.001799 -0.000138 0.000006 0.000786 9 C -0.001799 -0.001799 5.135713 0.377518 0.377518 0.377518 10 H 0.000786 -0.000138 0.377518 0.484038 -0.016351 -0.016351 11 H 0.000006 0.000006 0.377518 -0.016351 0.484038 -0.016351 12 H -0.000138 0.000786 0.377518 -0.016351 -0.016351 0.484038 13 C -0.001799 0.001671 -0.032310 -0.001799 -0.001799 0.001671 14 H 0.000006 -0.000029 -0.001799 -0.000138 0.000786 0.000006 15 H 0.000786 0.000006 -0.001799 0.000786 -0.000138 0.000006 16 H -0.000138 0.000006 0.001671 0.000006 0.000006 -0.000029 17 P -0.021441 -0.021441 0.345373 -0.021441 -0.021441 -0.021441 13 14 15 16 17 1 C -0.032310 -0.001799 0.001671 -0.001799 0.345373 2 H 0.001671 0.000006 -0.000029 0.000006 -0.021441 3 H -0.001799 0.000786 0.000006 -0.000138 -0.021441 4 H -0.001799 -0.000138 0.000006 0.000786 -0.021441 5 C -0.032310 0.001671 -0.001799 -0.001799 0.345373 6 H -0.001799 0.000006 -0.000138 0.000786 -0.021441 7 H -0.001799 0.000006 0.000786 -0.000138 -0.021441 8 H 0.001671 -0.000029 0.000006 0.000006 -0.021441 9 C -0.032310 -0.001799 -0.001799 0.001671 0.345373 10 H -0.001799 -0.000138 0.000786 0.000006 -0.021441 11 H -0.001799 0.000786 -0.000138 0.000006 -0.021441 12 H 0.001671 0.000006 0.000006 -0.000029 -0.021441 13 C 5.135713 0.377518 0.377518 0.377518 0.345373 14 H 0.377518 0.484038 -0.016351 -0.016351 -0.021441 15 H 0.377518 -0.016351 0.484038 -0.016351 -0.021441 16 H 0.377518 -0.016351 -0.016351 0.484038 -0.021441 17 P 0.345373 -0.021441 -0.021441 -0.021441 13.150811 Mulliken charges: 1 1 C -0.510926 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510926 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510926 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510926 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.724993 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068752 5 C 0.068752 9 C 0.068752 13 C 0.068752 17 P 0.724993 Electronic spatial extent (au): = 602.9111 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= -31.2655 YY= -31.2655 ZZ= -31.2655 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= 1.9786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.7733 YYYY= -246.7733 ZZZZ= -246.7733 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3773 XXZZ= -74.3773 YYZZ= -74.3773 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627259378230D+02 E-N=-1.693670283644D+03 KE= 4.978566835534D+02 Symmetry A KE= 2.853340265169D+02 Symmetry B1 KE= 7.084088567882D+01 Symmetry B2 KE= 7.084088567882D+01 Symmetry B3 KE= 7.084088567882D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|DGP1 2|20-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||[P(CH3)4]+ optimisation||1,1|C,-0.0000000021,-0.000000001 7,1.8159920127|H,0.8901129977,-0.5139069836,2.1886016429|H,-0.00000000 12,1.0278139594,2.1886016424|H,-0.890113004,-0.5139069813,2.1886016409 |C,-0.0000000015,-1.7121336917,-0.6053306738|H,-0.8901130034,-2.234735 7451,-0.2450177369|H,-0.0000000003,-1.7208287651,-1.6985661793|H,0.890 1129982,-2.2347357474,-0.2450177348|C,1.4827512726,0.8560668424,-0.605 3306713|H,1.4902814287,0.8604143797,-1.6985661768|H,1.4902814283,1.888 2283405,-0.2450177329|H,2.3803944272,0.3465073974,-0.2450177323|C,-1.4 82751269,0.8560668463,-0.6053306747|H,-1.4902814229,1.8882283443,-0.24 50177363|H,-1.4902814225,0.8604143835,-1.6985661803|H,-2.3803944257,0. 3465074036,-0.2450177378|P,0.,-0.0000000012,-0.0000000018||Version=EM6 4W-G09RevD.01|State=1-A1|HF=-500.8270301|RMSD=6.785e-010|RMSF=2.902e-0 05|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6 SGD(H2)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:16:19 2014.