Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2492. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\P\first opt\KK_P_OPT1_POINT.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- KK_P_opt1_pointgroup_real ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.0486 1.0486 1.0486 H 1.68305 1.68305 0.42388 H 0.42388 1.68305 1.68305 H 1.68305 0.42388 1.68305 C -1.0486 -1.0486 1.0486 C 1.0486 -1.0486 -1.0486 H -1.68305 -1.68305 0.42388 H -0.42388 -1.68305 1.68305 H -1.68305 -0.42388 1.68305 H 1.68305 -1.68305 -0.42388 H 0.42388 -1.68305 -1.68305 H 1.68305 -0.42388 -1.68305 C -1.0486 1.0486 -1.0486 H -1.68305 0.42388 -1.68305 H -1.68305 1.68305 -0.42388 H -0.42388 1.68305 -1.68305 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,17) 1.8162 estimate D2E/DX2 ! ! R5 R(5,7) 1.0933 estimate D2E/DX2 ! ! R6 R(5,8) 1.0933 estimate D2E/DX2 ! ! R7 R(5,9) 1.0933 estimate D2E/DX2 ! ! R8 R(5,17) 1.8162 estimate D2E/DX2 ! ! R9 R(6,10) 1.0933 estimate D2E/DX2 ! ! R10 R(6,11) 1.0933 estimate D2E/DX2 ! ! R11 R(6,12) 1.0933 estimate D2E/DX2 ! ! R12 R(6,17) 1.8162 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0933 estimate D2E/DX2 ! ! R15 R(13,16) 1.0933 estimate D2E/DX2 ! ! R16 R(13,17) 1.8162 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0516 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0516 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.8877 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0516 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.8877 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.8877 estimate D2E/DX2 ! ! A7 A(7,5,8) 109.0516 estimate D2E/DX2 ! ! A8 A(7,5,9) 109.0516 estimate D2E/DX2 ! ! A9 A(7,5,17) 109.8877 estimate D2E/DX2 ! ! A10 A(8,5,9) 109.0516 estimate D2E/DX2 ! ! A11 A(8,5,17) 109.8877 estimate D2E/DX2 ! ! A12 A(9,5,17) 109.8877 estimate D2E/DX2 ! ! A13 A(10,6,11) 109.0516 estimate D2E/DX2 ! ! A14 A(10,6,12) 109.0516 estimate D2E/DX2 ! ! A15 A(10,6,17) 109.8877 estimate D2E/DX2 ! ! A16 A(11,6,12) 109.0516 estimate D2E/DX2 ! ! A17 A(11,6,17) 109.8877 estimate D2E/DX2 ! ! A18 A(12,6,17) 109.8877 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0516 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0516 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.8877 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0516 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.8877 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.8877 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,6) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,6) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(6,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 180.0 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(4,1,17,6) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 estimate D2E/DX2 ! ! D10 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D11 D(7,5,17,6) -60.0 estimate D2E/DX2 ! ! D12 D(7,5,17,13) 60.0 estimate D2E/DX2 ! ! D13 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D14 D(8,5,17,6) 60.0 estimate D2E/DX2 ! ! D15 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D16 D(9,5,17,1) 60.0 estimate D2E/DX2 ! ! D17 D(9,5,17,6) 180.0 estimate D2E/DX2 ! ! D18 D(9,5,17,13) -60.0 estimate D2E/DX2 ! ! D19 D(10,6,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,6,17,5) -60.0 estimate D2E/DX2 ! ! D21 D(10,6,17,13) 180.0 estimate D2E/DX2 ! ! D22 D(11,6,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,6,17,5) 60.0 estimate D2E/DX2 ! ! D24 D(11,6,17,13) -60.0 estimate D2E/DX2 ! ! D25 D(12,6,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,6,17,5) 180.0 estimate D2E/DX2 ! ! D27 D(12,6,17,13) 60.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 180.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,6) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,6) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048597 1.048597 1.048597 2 1 0 1.683045 1.683045 0.423882 3 1 0 0.423882 1.683045 1.683045 4 1 0 1.683045 0.423882 1.683045 5 6 0 -1.048597 -1.048597 1.048597 6 6 0 1.048597 -1.048597 -1.048597 7 1 0 -1.683045 -1.683045 0.423882 8 1 0 -0.423882 -1.683045 1.683045 9 1 0 -1.683045 -0.423882 1.683045 10 1 0 1.683045 -1.683045 -0.423882 11 1 0 0.423882 -1.683045 -1.683045 12 1 0 1.683045 -0.423882 -1.683045 13 6 0 -1.048597 1.048597 -1.048597 14 1 0 -1.683045 0.423882 -1.683045 15 1 0 -1.683045 1.683045 -0.423882 16 1 0 -0.423882 1.683045 -1.683045 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093306 0.000000 3 H 1.093306 1.780725 0.000000 4 H 1.093306 1.780725 1.780725 0.000000 5 C 2.965880 3.913311 3.167426 3.167426 0.000000 6 C 2.965880 3.167426 3.913311 3.167426 2.965880 7 H 3.913311 4.760370 4.165957 4.165957 1.093306 8 H 3.167426 4.165957 3.471205 2.979645 1.093306 9 H 3.167426 4.165957 2.979645 3.471205 1.093306 10 H 3.167426 3.471205 4.165957 2.979645 3.167426 11 H 3.913311 4.165957 4.760370 4.165957 3.167426 12 H 3.167426 2.979645 4.165957 3.471205 3.913311 13 C 2.965880 3.167426 3.167426 3.913311 2.965880 14 H 3.913311 4.165957 4.165957 4.760370 3.167426 15 H 3.167426 3.471205 2.979645 4.165957 3.167426 16 H 3.167426 2.979645 3.471205 4.165957 3.913311 17 P 1.816223 2.417635 2.417635 2.417635 1.816223 6 7 8 9 10 6 C 0.000000 7 H 3.167426 0.000000 8 H 3.167426 1.780725 0.000000 9 H 3.913311 1.780725 1.780725 0.000000 10 H 1.093306 3.471205 2.979645 4.165957 0.000000 11 H 1.093306 2.979645 3.471205 4.165957 1.780725 12 H 1.093306 4.165957 4.165957 4.760370 1.780725 13 C 2.965880 3.167426 3.913311 3.167426 3.913311 14 H 3.167426 2.979645 4.165957 3.471205 4.165957 15 H 3.913311 3.471205 4.165957 2.979645 4.760370 16 H 3.167426 4.165957 4.760370 4.165957 4.165957 17 P 1.816223 2.417635 2.417635 2.417635 2.417635 11 12 13 14 15 11 H 0.000000 12 H 1.780725 0.000000 13 C 3.167426 3.167426 0.000000 14 H 2.979645 3.471205 1.093306 0.000000 15 H 4.165957 4.165957 1.093306 1.780725 0.000000 16 H 3.471205 2.979645 1.093306 1.780725 1.780725 17 P 2.417635 2.417635 1.816223 2.417635 2.417635 16 17 16 H 0.000000 17 P 2.417635 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 1.048597 1.048597 1.048597 2 1 0 1.683045 1.683045 0.423882 3 1 0 0.423882 1.683045 1.683045 4 1 0 1.683045 0.423882 1.683045 5 6 0 -1.048597 -1.048597 1.048597 6 6 0 1.048597 -1.048597 -1.048597 7 1 0 -1.683045 -1.683045 0.423882 8 1 0 -0.423882 -1.683045 1.683045 9 1 0 -1.683045 -0.423882 1.683045 10 1 0 1.683045 -1.683045 -0.423882 11 1 0 0.423882 -1.683045 -1.683045 12 1 0 1.683045 -0.423882 -1.683045 13 6 0 -1.048597 1.048597 -1.048597 14 1 0 -1.683045 0.423882 -1.683045 15 1 0 -1.683045 1.683045 -0.423882 16 1 0 -0.423882 1.683045 -1.683045 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3099910 3.3099910 3.3099910 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 262.7132802704 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.827029384 A.U. after 12 cycles NFock= 12 Conv=0.15D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34273 -10.37614 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80818 -4.96972 -4.96972 -4.96972 -0.99285 Alpha occ. eigenvalues -- -0.89089 -0.89089 -0.89089 -0.73287 -0.63383 Alpha occ. eigenvalues -- -0.63383 -0.63383 -0.60237 -0.60237 -0.57885 Alpha occ. eigenvalues -- -0.57885 -0.57885 -0.53922 -0.53922 -0.53922 Alpha virt. eigenvalues -- -0.10995 -0.10995 -0.10995 -0.10167 -0.05086 Alpha virt. eigenvalues -- -0.04121 -0.04121 -0.03836 -0.03836 -0.03836 Alpha virt. eigenvalues -- 0.00632 0.00632 0.00632 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19734 0.19734 0.19734 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29688 0.43563 0.43563 0.43563 Alpha virt. eigenvalues -- 0.46712 0.46712 0.46712 0.47384 0.56956 Alpha virt. eigenvalues -- 0.56956 0.57692 0.57692 0.57692 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71089 0.71623 0.71623 0.71623 0.74118 Alpha virt. eigenvalues -- 0.74118 0.81632 0.81632 0.81632 1.09590 Alpha virt. eigenvalues -- 1.09590 1.09590 1.22833 1.22833 1.22833 Alpha virt. eigenvalues -- 1.23820 1.30750 1.30750 1.50612 1.50612 Alpha virt. eigenvalues -- 1.50612 1.75139 1.85207 1.85207 1.85207 Alpha virt. eigenvalues -- 1.85305 1.87383 1.87383 1.87958 1.87958 Alpha virt. eigenvalues -- 1.87958 1.93240 1.93240 1.93240 1.96571 Alpha virt. eigenvalues -- 1.96571 1.96571 2.14722 2.14722 2.14722 Alpha virt. eigenvalues -- 2.19174 2.19174 2.19174 2.19474 2.19474 Alpha virt. eigenvalues -- 2.41876 2.47419 2.47419 2.47419 2.61139 Alpha virt. eigenvalues -- 2.61139 2.65369 2.65369 2.65369 2.67383 Alpha virt. eigenvalues -- 2.67383 2.67383 2.95837 3.00673 3.00673 Alpha virt. eigenvalues -- 3.00673 3.22440 3.22440 3.22440 3.24320 Alpha virt. eigenvalues -- 3.24320 3.25127 3.25127 3.25127 3.34986 Alpha virt. eigenvalues -- 4.26258 4.27357 4.27357 4.27357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135557 0.377532 0.377532 0.377532 -0.032291 -0.032291 2 H 0.377532 0.484049 -0.016327 -0.016327 0.001671 -0.001799 3 H 0.377532 -0.016327 0.484049 -0.016327 -0.001799 0.001671 4 H 0.377532 -0.016327 -0.016327 0.484049 -0.001799 -0.001799 5 C -0.032291 0.001671 -0.001799 -0.001799 5.135557 -0.032291 6 C -0.032291 -0.001799 0.001671 -0.001799 -0.032291 5.135557 7 H 0.001671 -0.000029 0.000006 0.000006 0.377532 -0.001799 8 H -0.001799 0.000006 -0.000138 0.000788 0.377532 -0.001799 9 H -0.001799 0.000006 0.000788 -0.000138 0.377532 0.001671 10 H -0.001799 -0.000138 0.000006 0.000788 -0.001799 0.377532 11 H 0.001671 0.000006 -0.000029 0.000006 -0.001799 0.377532 12 H -0.001799 0.000788 0.000006 -0.000138 0.001671 0.377532 13 C -0.032291 -0.001799 -0.001799 0.001671 -0.032291 -0.032291 14 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 -0.001799 15 H -0.001799 -0.000138 0.000788 0.000006 -0.001799 0.001671 16 H -0.001799 0.000788 -0.000138 0.000006 0.001671 -0.001799 17 P 0.345198 -0.021489 -0.021489 -0.021489 0.345198 0.345198 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.001799 -0.001799 0.001671 -0.001799 2 H -0.000029 0.000006 0.000006 -0.000138 0.000006 0.000788 3 H 0.000006 -0.000138 0.000788 0.000006 -0.000029 0.000006 4 H 0.000006 0.000788 -0.000138 0.000788 0.000006 -0.000138 5 C 0.377532 0.377532 0.377532 -0.001799 -0.001799 0.001671 6 C -0.001799 -0.001799 0.001671 0.377532 0.377532 0.377532 7 H 0.484049 -0.016327 -0.016327 -0.000138 0.000788 0.000006 8 H -0.016327 0.484049 -0.016327 0.000788 -0.000138 0.000006 9 H -0.016327 -0.016327 0.484049 0.000006 0.000006 -0.000029 10 H -0.000138 0.000788 0.000006 0.484049 -0.016327 -0.016327 11 H 0.000788 -0.000138 0.000006 -0.016327 0.484049 -0.016327 12 H 0.000006 0.000006 -0.000029 -0.016327 -0.016327 0.484049 13 C -0.001799 0.001671 -0.001799 0.001671 -0.001799 -0.001799 14 H 0.000788 0.000006 -0.000138 0.000006 0.000788 -0.000138 15 H -0.000138 0.000006 0.000788 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000138 0.000788 17 P -0.021489 -0.021489 -0.021489 -0.021489 -0.021489 -0.021489 13 14 15 16 17 1 C -0.032291 0.001671 -0.001799 -0.001799 0.345198 2 H -0.001799 0.000006 -0.000138 0.000788 -0.021489 3 H -0.001799 0.000006 0.000788 -0.000138 -0.021489 4 H 0.001671 -0.000029 0.000006 0.000006 -0.021489 5 C -0.032291 -0.001799 -0.001799 0.001671 0.345198 6 C -0.032291 -0.001799 0.001671 -0.001799 0.345198 7 H -0.001799 0.000788 -0.000138 0.000006 -0.021489 8 H 0.001671 0.000006 0.000006 -0.000029 -0.021489 9 H -0.001799 -0.000138 0.000788 0.000006 -0.021489 10 H 0.001671 0.000006 -0.000029 0.000006 -0.021489 11 H -0.001799 0.000788 0.000006 -0.000138 -0.021489 12 H -0.001799 -0.000138 0.000006 0.000788 -0.021489 13 C 5.135557 0.377532 0.377532 0.377532 0.345198 14 H 0.377532 0.484049 -0.016327 -0.016327 -0.021489 15 H 0.377532 -0.016327 0.484049 -0.016327 -0.021489 16 H 0.377532 -0.016327 -0.016327 0.484049 -0.021489 17 P 0.345198 -0.021489 -0.021489 -0.021489 13.152649 Mulliken charges: 1 1 C -0.510696 2 H 0.193197 3 H 0.193197 4 H 0.193197 5 C -0.510696 6 C -0.510696 7 H 0.193197 8 H 0.193197 9 H 0.193197 10 H 0.193197 11 H 0.193197 12 H 0.193197 13 C -0.510696 14 H 0.193197 15 H 0.193197 16 H 0.193197 17 P 0.724426 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068893 5 C 0.068893 6 C 0.068893 13 C 0.068893 17 P 0.724426 Electronic spatial extent (au): = 602.9356 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= -31.2715 YY= -31.2715 ZZ= -31.2715 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= 1.9541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8267 YYYY= -246.8267 ZZZZ= -246.8267 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4125 XXZZ= -74.4125 YYZZ= -74.4125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627132802704D+02 E-N=-1.693644468752D+03 KE= 4.978556235384D+02 Symmetry A KE= 2.853342313178D+02 Symmetry B1 KE= 7.084046407351D+01 Symmetry B2 KE= 7.084046407351D+01 Symmetry B3 KE= 7.084046407351D+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 -0.000076111 -0.000076111 -0.000076111 2 1 0.000027030 0.000027030 0.000097342 3 1 0.000097342 0.000027030 0.000027030 4 1 0.000027030 0.000097342 0.000027030 5 6 0.000076111 0.000076111 -0.000076111 6 6 -0.000076111 0.000076111 0.000076111 7 1 -0.000027030 -0.000027030 0.000097342 8 1 -0.000097342 -0.000027030 0.000027030 9 1 -0.000027030 -0.000097342 0.000027030 10 1 0.000027030 -0.000027030 -0.000097342 11 1 0.000097342 -0.000027030 -0.000027030 12 1 0.000027030 -0.000097342 -0.000027030 13 6 0.000076111 -0.000076111 0.000076111 14 1 -0.000027030 0.000097342 -0.000027030 15 1 -0.000027030 0.000027030 -0.000097342 16 1 -0.000097342 0.000027030 -0.000027030 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097342 RMS 0.000062740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130407 RMS 0.000064022 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00950 0.00950 0.00950 0.00950 0.05322 Eigenvalues --- 0.05322 0.05322 0.06111 0.06111 0.06111 Eigenvalues --- 0.06111 0.06111 0.06111 0.06111 0.06111 Eigenvalues --- 0.14693 0.14693 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24879 Eigenvalues --- 0.24879 0.24879 0.24879 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34433 RFO step: Lambda=-1.92529269D-06 EMin= 9.49649336D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071028 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R2 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R3 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R4 3.43216 0.00013 0.00000 0.00052 0.00052 3.43269 R5 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R6 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R7 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R8 3.43216 0.00013 0.00000 0.00052 0.00052 3.43269 R9 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R10 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R11 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R12 3.43216 0.00013 0.00000 0.00052 0.00052 3.43269 R13 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R14 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R15 2.06605 -0.00002 0.00000 -0.00007 -0.00007 2.06598 R16 3.43216 0.00013 0.00000 0.00052 0.00052 3.43269 A1 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A2 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A3 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A4 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A5 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A6 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A7 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A8 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A9 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A10 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A11 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A12 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A13 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A14 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A15 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A16 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A17 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A18 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A19 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A20 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A21 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A22 1.90331 -0.00011 0.00000 -0.00066 -0.00066 1.90265 A23 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A24 1.91790 0.00010 0.00000 0.00065 0.00065 1.91855 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000130 0.000015 NO RMS Force 0.000064 0.000010 NO Maximum Displacement 0.001439 0.000060 NO RMS Displacement 0.000710 0.000040 NO Predicted change in Energy=-9.626463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048757 1.048757 1.048757 2 1 0 1.683469 1.683469 0.424644 3 1 0 0.424644 1.683469 1.683469 4 1 0 1.683469 0.424644 1.683469 5 6 0 -1.048757 -1.048757 1.048757 6 6 0 1.048757 -1.048757 -1.048757 7 1 0 -1.683469 -1.683469 0.424644 8 1 0 -0.424644 -1.683469 1.683469 9 1 0 -1.683469 -0.424644 1.683469 10 1 0 1.683469 -1.683469 -0.424644 11 1 0 0.424644 -1.683469 -1.683469 12 1 0 1.683469 -0.424644 -1.683469 13 6 0 -1.048757 1.048757 -1.048757 14 1 0 -1.683469 0.424644 -1.683469 15 1 0 -1.683469 1.683469 -0.424644 16 1 0 -0.424644 1.683469 -1.683469 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093268 0.000000 3 H 1.093268 1.780248 0.000000 4 H 1.093268 1.780248 1.780248 0.000000 5 C 2.966333 3.914031 3.168411 3.168411 0.000000 6 C 2.966333 3.168411 3.914031 3.168411 2.966333 7 H 3.914031 4.761569 4.167140 4.167140 1.093268 8 H 3.168411 4.167140 3.472400 2.981322 1.093268 9 H 3.168411 4.167140 2.981322 3.472400 1.093268 10 H 3.168411 3.472400 4.167140 2.981322 3.168411 11 H 3.914031 4.167140 4.761569 4.167140 3.168411 12 H 3.168411 2.981322 4.167140 3.472400 3.914031 13 C 2.966333 3.168411 3.168411 3.914031 2.966333 14 H 3.914031 4.167140 4.167140 4.761569 3.168411 15 H 3.168411 3.472400 2.981322 4.167140 3.168411 16 H 3.168411 2.981322 3.472400 4.167140 3.914031 17 P 1.816501 2.418359 2.418359 2.418359 1.816501 6 7 8 9 10 6 C 0.000000 7 H 3.168411 0.000000 8 H 3.168411 1.780248 0.000000 9 H 3.914031 1.780248 1.780248 0.000000 10 H 1.093268 3.472400 2.981322 4.167140 0.000000 11 H 1.093268 2.981322 3.472400 4.167140 1.780248 12 H 1.093268 4.167140 4.167140 4.761569 1.780248 13 C 2.966333 3.168411 3.914031 3.168411 3.914031 14 H 3.168411 2.981322 4.167140 3.472400 4.167140 15 H 3.914031 3.472400 4.167140 2.981322 4.761569 16 H 3.168411 4.167140 4.761569 4.167140 4.167140 17 P 1.816501 2.418359 2.418359 2.418359 2.418359 11 12 13 14 15 11 H 0.000000 12 H 1.780248 0.000000 13 C 3.168411 3.168411 0.000000 14 H 2.981322 3.472400 1.093268 0.000000 15 H 4.167140 4.167140 1.093268 1.780248 0.000000 16 H 3.472400 2.981322 1.093268 1.780248 1.780248 17 P 2.418359 2.418359 1.816501 2.418359 2.418359 16 17 16 H 0.000000 17 P 2.418359 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 1.048757 1.048757 1.048757 2 1 0 1.683469 1.683469 0.424644 3 1 0 0.424644 1.683469 1.683469 4 1 0 1.683469 0.424644 1.683469 5 6 0 -1.048757 -1.048757 1.048757 6 6 0 1.048757 -1.048757 -1.048757 7 1 0 -1.683469 -1.683469 0.424644 8 1 0 -0.424644 -1.683469 1.683469 9 1 0 -1.683469 -0.424644 1.683469 10 1 0 1.683469 -1.683469 -0.424644 11 1 0 0.424644 -1.683469 -1.683469 12 1 0 1.683469 -0.424644 -1.683469 13 6 0 -1.048757 1.048757 -1.048757 14 1 0 -1.683469 0.424644 -1.683469 15 1 0 -1.683469 1.683469 -0.424644 16 1 0 -0.424644 1.683469 -1.683469 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3086805 3.3086805 3.3086805 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 262.6695971312 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: "\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\P\first opt\KK_P_OPT1_POINT.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030357 A.U. after 7 cycles NFock= 7 Conv=0.93D-10 -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 -0.000043732 -0.000043732 -0.000043732 2 1 0.000008757 0.000008757 0.000000752 3 1 0.000000752 0.000008757 0.000008757 4 1 0.000008757 0.000000752 0.000008757 5 6 0.000043732 0.000043732 -0.000043732 6 6 -0.000043732 0.000043732 0.000043732 7 1 -0.000008757 -0.000008757 0.000000752 8 1 -0.000000752 -0.000008757 0.000008757 9 1 -0.000008757 -0.000000752 0.000008757 10 1 0.000008757 -0.000008757 -0.000000752 11 1 0.000000752 -0.000008757 -0.000008757 12 1 0.000008757 -0.000000752 -0.000008757 13 6 0.000043732 -0.000043732 0.000043732 14 1 -0.000008757 0.000000752 -0.000008757 15 1 -0.000008757 0.000008757 -0.000000752 16 1 -0.000000752 0.000008757 -0.000008757 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043732 RMS 0.000022050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044108 RMS 0.000011267 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.74D-07 DEPred=-9.63D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00950 0.00950 0.00950 0.00950 0.05322 Eigenvalues --- 0.05322 0.05322 0.06104 0.06104 0.06104 Eigenvalues --- 0.06104 0.06104 0.06104 0.06104 0.06104 Eigenvalues --- 0.13932 0.14693 0.14693 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24879 Eigenvalues --- 0.24879 0.24879 0.27796 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.12878900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01181 -0.01181 Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.32D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R2 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R3 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R4 3.43269 -0.00004 0.00001 -0.00017 -0.00017 3.43252 R5 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R6 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R7 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R8 3.43269 -0.00004 0.00001 -0.00017 -0.00017 3.43252 R9 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R10 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R11 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R12 3.43269 -0.00004 0.00001 -0.00017 -0.00017 3.43252 R13 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R14 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R15 2.06598 0.00001 0.00000 0.00003 0.00003 2.06600 R16 3.43269 -0.00004 0.00001 -0.00017 -0.00017 3.43252 A1 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A2 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A3 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A4 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A5 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A6 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A7 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A8 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A9 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A10 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A11 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A12 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A13 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A14 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A15 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A16 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A17 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A18 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A19 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A20 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A21 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A22 1.90265 -0.00001 -0.00001 -0.00006 -0.00007 1.90259 A23 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A24 1.91855 0.00001 0.00001 0.00006 0.00006 1.91861 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000044 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000097 0.000060 NO RMS Displacement 0.000040 0.000040 YES Predicted change in Energy=-2.246361D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048706 1.048706 1.048706 2 1 0 1.683455 1.683455 0.424642 3 1 0 0.424642 1.683455 1.683455 4 1 0 1.683455 0.424642 1.683455 5 6 0 -1.048706 -1.048706 1.048706 6 6 0 1.048706 -1.048706 -1.048706 7 1 0 -1.683455 -1.683455 0.424642 8 1 0 -0.424642 -1.683455 1.683455 9 1 0 -1.683455 -0.424642 1.683455 10 1 0 1.683455 -1.683455 -0.424642 11 1 0 0.424642 -1.683455 -1.683455 12 1 0 1.683455 -0.424642 -1.683455 13 6 0 -1.048706 1.048706 -1.048706 14 1 0 -1.683455 0.424642 -1.683455 15 1 0 -1.683455 1.683455 -0.424642 16 1 0 -0.424642 1.683455 -1.683455 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 H 1.093283 1.780230 0.000000 4 H 1.093283 1.780230 1.780230 0.000000 5 C 2.966189 3.913931 3.168338 3.168338 0.000000 6 C 2.966189 3.168338 3.913931 3.168338 2.966189 7 H 3.913931 4.761529 4.167104 4.167104 1.093283 8 H 3.168338 4.167104 3.472371 2.981299 1.093283 9 H 3.168338 4.167104 2.981299 3.472371 1.093283 10 H 3.168338 3.472371 4.167104 2.981299 3.168338 11 H 3.913931 4.167104 4.761529 4.167104 3.168338 12 H 3.168338 2.981299 4.167104 3.472371 3.913931 13 C 2.966189 3.168338 3.168338 3.913931 2.966189 14 H 3.913931 4.167104 4.167104 4.761529 3.168338 15 H 3.168338 3.472371 2.981299 4.167104 3.168338 16 H 3.168338 2.981299 3.472371 4.167104 3.913931 17 P 1.816412 2.418338 2.418338 2.418338 1.816412 6 7 8 9 10 6 C 0.000000 7 H 3.168338 0.000000 8 H 3.168338 1.780230 0.000000 9 H 3.913931 1.780230 1.780230 0.000000 10 H 1.093283 3.472371 2.981299 4.167104 0.000000 11 H 1.093283 2.981299 3.472371 4.167104 1.780230 12 H 1.093283 4.167104 4.167104 4.761529 1.780230 13 C 2.966189 3.168338 3.913931 3.168338 3.913931 14 H 3.168338 2.981299 4.167104 3.472371 4.167104 15 H 3.913931 3.472371 4.167104 2.981299 4.761529 16 H 3.168338 4.167104 4.761529 4.167104 4.167104 17 P 1.816412 2.418338 2.418338 2.418338 2.418338 11 12 13 14 15 11 H 0.000000 12 H 1.780230 0.000000 13 C 3.168338 3.168338 0.000000 14 H 2.981299 3.472371 1.093283 0.000000 15 H 4.167104 4.167104 1.093283 1.780230 0.000000 16 H 3.472371 2.981299 1.093283 1.780230 1.780230 17 P 2.418338 2.418338 1.816412 2.418338 2.418338 16 17 16 H 0.000000 17 P 2.418338 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 1.048706 1.048706 1.048706 2 1 0 1.683455 1.683455 0.424642 3 1 0 0.424642 1.683455 1.683455 4 1 0 1.683455 0.424642 1.683455 5 6 0 -1.048706 -1.048706 1.048706 6 6 0 1.048706 -1.048706 -1.048706 7 1 0 -1.683455 -1.683455 0.424642 8 1 0 -0.424642 -1.683455 1.683455 9 1 0 -1.683455 -0.424642 1.683455 10 1 0 1.683455 -1.683455 -0.424642 11 1 0 0.424642 -1.683455 -1.683455 12 1 0 1.683455 -0.424642 -1.683455 13 6 0 -1.048706 1.048706 -1.048706 14 1 0 -1.683455 0.424642 -1.683455 15 1 0 -1.683455 1.683455 -0.424642 16 1 0 -0.424642 1.683455 -1.683455 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089205 3.3089205 3.3089205 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 262.6773634527 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: "\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\P\first opt\KK_P_OPT1_POINT.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030387 A.U. after 5 cycles NFock= 5 Conv=0.90D-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 -0.000012845 -0.000012845 -0.000012845 2 1 0.000001914 0.000001914 0.000000575 3 1 0.000000575 0.000001914 0.000001914 4 1 0.000001914 0.000000575 0.000001914 5 6 0.000012845 0.000012845 -0.000012845 6 6 -0.000012845 0.000012845 0.000012845 7 1 -0.000001914 -0.000001914 0.000000575 8 1 -0.000000575 -0.000001914 0.000001914 9 1 -0.000001914 -0.000000575 0.000001914 10 1 0.000001914 -0.000001914 -0.000000575 11 1 0.000000575 -0.000001914 -0.000001914 12 1 0.000001914 -0.000000575 -0.000001914 13 6 0.000012845 -0.000012845 0.000012845 14 1 -0.000001914 0.000000575 -0.000001914 15 1 -0.000001914 0.000001914 -0.000000575 16 1 -0.000000575 0.000001914 -0.000001914 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012845 RMS 0.000006374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014624 RMS 0.000003494 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.94D-08 DEPred=-2.25D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.71D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00950 0.00950 0.00950 0.00950 0.05322 Eigenvalues --- 0.05322 0.05322 0.06104 0.06104 0.06104 Eigenvalues --- 0.06104 0.06104 0.06104 0.06104 0.06104 Eigenvalues --- 0.11795 0.14693 0.14693 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.23377 Eigenvalues --- 0.24879 0.24879 0.24879 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.43842 -0.44348 0.00507 Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R2 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R3 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R4 3.43252 -0.00001 -0.00008 0.00000 -0.00008 3.43244 R5 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R6 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R7 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R8 3.43252 -0.00001 -0.00008 0.00000 -0.00008 3.43244 R9 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R10 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R11 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R12 3.43252 -0.00001 -0.00008 0.00000 -0.00008 3.43244 R13 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R14 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R15 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R16 3.43252 -0.00001 -0.00008 0.00000 -0.00008 3.43244 A1 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A2 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A3 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A4 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A5 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A6 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A7 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A8 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A9 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A10 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A11 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A12 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A13 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A14 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A15 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A16 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A17 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A18 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A19 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A20 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A21 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A22 1.90259 0.00000 -0.00003 0.00000 -0.00003 1.90256 A23 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A24 1.91861 0.00000 0.00002 0.00000 0.00003 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000046 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-3.040208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(6,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0102 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0102 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9284 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0102 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9284 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9284 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.0102 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.0102 -DE/DX = 0.0 ! ! A9 A(7,5,17) 109.9284 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.0102 -DE/DX = 0.0 ! ! A11 A(8,5,17) 109.9284 -DE/DX = 0.0 ! ! A12 A(9,5,17) 109.9284 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.0102 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.0102 -DE/DX = 0.0 ! ! A15 A(10,6,17) 109.9284 -DE/DX = 0.0 ! ! A16 A(11,6,12) 109.0102 -DE/DX = 0.0 ! ! A17 A(11,6,17) 109.9284 -DE/DX = 0.0 ! ! A18 A(12,6,17) 109.9284 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0102 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0102 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9284 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0102 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9284 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9284 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) 180.0 -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(4,1,17,6) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -60.0 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 60.0 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 60.0 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) 180.0 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -60.0 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -60.0 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) 180.0 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 60.0 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -60.0 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) 180.0 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 60.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048706 1.048706 1.048706 2 1 0 1.683455 1.683455 0.424642 3 1 0 0.424642 1.683455 1.683455 4 1 0 1.683455 0.424642 1.683455 5 6 0 -1.048706 -1.048706 1.048706 6 6 0 1.048706 -1.048706 -1.048706 7 1 0 -1.683455 -1.683455 0.424642 8 1 0 -0.424642 -1.683455 1.683455 9 1 0 -1.683455 -0.424642 1.683455 10 1 0 1.683455 -1.683455 -0.424642 11 1 0 0.424642 -1.683455 -1.683455 12 1 0 1.683455 -0.424642 -1.683455 13 6 0 -1.048706 1.048706 -1.048706 14 1 0 -1.683455 0.424642 -1.683455 15 1 0 -1.683455 1.683455 -0.424642 16 1 0 -0.424642 1.683455 -1.683455 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 H 1.093283 1.780230 0.000000 4 H 1.093283 1.780230 1.780230 0.000000 5 C 2.966189 3.913931 3.168338 3.168338 0.000000 6 C 2.966189 3.168338 3.913931 3.168338 2.966189 7 H 3.913931 4.761529 4.167104 4.167104 1.093283 8 H 3.168338 4.167104 3.472371 2.981299 1.093283 9 H 3.168338 4.167104 2.981299 3.472371 1.093283 10 H 3.168338 3.472371 4.167104 2.981299 3.168338 11 H 3.913931 4.167104 4.761529 4.167104 3.168338 12 H 3.168338 2.981299 4.167104 3.472371 3.913931 13 C 2.966189 3.168338 3.168338 3.913931 2.966189 14 H 3.913931 4.167104 4.167104 4.761529 3.168338 15 H 3.168338 3.472371 2.981299 4.167104 3.168338 16 H 3.168338 2.981299 3.472371 4.167104 3.913931 17 P 1.816412 2.418338 2.418338 2.418338 1.816412 6 7 8 9 10 6 C 0.000000 7 H 3.168338 0.000000 8 H 3.168338 1.780230 0.000000 9 H 3.913931 1.780230 1.780230 0.000000 10 H 1.093283 3.472371 2.981299 4.167104 0.000000 11 H 1.093283 2.981299 3.472371 4.167104 1.780230 12 H 1.093283 4.167104 4.167104 4.761529 1.780230 13 C 2.966189 3.168338 3.913931 3.168338 3.913931 14 H 3.168338 2.981299 4.167104 3.472371 4.167104 15 H 3.913931 3.472371 4.167104 2.981299 4.761529 16 H 3.168338 4.167104 4.761529 4.167104 4.167104 17 P 1.816412 2.418338 2.418338 2.418338 2.418338 11 12 13 14 15 11 H 0.000000 12 H 1.780230 0.000000 13 C 3.168338 3.168338 0.000000 14 H 2.981299 3.472371 1.093283 0.000000 15 H 4.167104 4.167104 1.093283 1.780230 0.000000 16 H 3.472371 2.981299 1.093283 1.780230 1.780230 17 P 2.418338 2.418338 1.816412 2.418338 2.418338 16 17 16 H 0.000000 17 P 2.418338 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 1.048706 1.048706 1.048706 2 1 0 1.683455 1.683455 0.424642 3 1 0 0.424642 1.683455 1.683455 4 1 0 1.683455 0.424642 1.683455 5 6 0 -1.048706 -1.048706 1.048706 6 6 0 1.048706 -1.048706 -1.048706 7 1 0 -1.683455 -1.683455 0.424642 8 1 0 -0.424642 -1.683455 1.683455 9 1 0 -1.683455 -0.424642 1.683455 10 1 0 1.683455 -1.683455 -0.424642 11 1 0 0.424642 -1.683455 -1.683455 12 1 0 1.683455 -0.424642 -1.683455 13 6 0 -1.048706 1.048706 -1.048706 14 1 0 -1.683455 0.424642 -1.683455 15 1 0 -1.683455 1.683455 -0.424642 16 1 0 -0.424642 1.683455 -1.683455 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089205 3.3089205 3.3089205 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05100 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19721 0.19721 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29672 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47403 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57689 0.57689 0.57689 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71108 0.71619 0.71619 0.71619 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81615 1.09569 Alpha virt. eigenvalues -- 1.09569 1.09569 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23840 1.30723 1.30723 1.50575 1.50575 Alpha virt. eigenvalues -- 1.50575 1.75109 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87434 1.87434 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93275 1.93275 1.93275 1.96537 Alpha virt. eigenvalues -- 1.96537 1.96537 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19107 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41968 2.47511 2.47511 2.47511 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00657 3.00657 Alpha virt. eigenvalues -- 3.00657 3.22462 3.22462 3.22462 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25161 3.25161 3.25161 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135704 0.377515 0.377515 0.377515 -0.032264 -0.032264 2 H 0.377515 0.484053 -0.016361 -0.016361 0.001668 -0.001795 3 H 0.377515 -0.016361 0.484053 -0.016361 -0.001795 0.001668 4 H 0.377515 -0.016361 -0.016361 0.484053 -0.001795 -0.001795 5 C -0.032264 0.001668 -0.001795 -0.001795 5.135704 -0.032264 6 C -0.032264 -0.001795 0.001668 -0.001795 -0.032264 5.135704 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.001795 8 H -0.001795 0.000006 -0.000137 0.000785 0.377515 -0.001795 9 H -0.001795 0.000006 0.000785 -0.000137 0.377515 0.001668 10 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.377515 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.377515 12 H -0.001795 0.000785 0.000006 -0.000137 0.001668 0.377515 13 C -0.032264 -0.001795 -0.001795 0.001668 -0.032264 -0.032264 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.001795 15 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.001668 16 H -0.001795 0.000785 -0.000137 0.000006 0.001668 -0.001795 17 P 0.345281 -0.021437 -0.021437 -0.021437 0.345281 0.345281 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.001795 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000137 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000137 0.000785 0.000006 -0.000137 5 C 0.377515 0.377515 0.377515 -0.001795 -0.001795 0.001668 6 C -0.001795 -0.001795 0.001668 0.377515 0.377515 0.377515 7 H 0.484053 -0.016361 -0.016361 -0.000137 0.000785 0.000006 8 H -0.016361 0.484053 -0.016361 0.000785 -0.000137 0.000006 9 H -0.016361 -0.016361 0.484053 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484053 -0.016361 -0.016361 11 H 0.000785 -0.000137 0.000006 -0.016361 0.484053 -0.016361 12 H 0.000006 0.000006 -0.000029 -0.016361 -0.016361 0.484053 13 C -0.001795 0.001668 -0.001795 0.001668 -0.001795 -0.001795 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000785 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000785 17 P -0.021437 -0.021437 -0.021437 -0.021437 -0.021437 -0.021437 13 14 15 16 17 1 C -0.032264 0.001668 -0.001795 -0.001795 0.345281 2 H -0.001795 0.000006 -0.000137 0.000785 -0.021437 3 H -0.001795 0.000006 0.000785 -0.000137 -0.021437 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021437 5 C -0.032264 -0.001795 -0.001795 0.001668 0.345281 6 C -0.032264 -0.001795 0.001668 -0.001795 0.345281 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021437 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021437 9 H -0.001795 -0.000137 0.000785 0.000006 -0.021437 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021437 11 H -0.001795 0.000785 0.000006 -0.000137 -0.021437 12 H -0.001795 -0.000137 0.000006 0.000785 -0.021437 13 C 5.135704 0.377515 0.377515 0.377515 0.345281 14 H 0.377515 0.484053 -0.016361 -0.016361 -0.021437 15 H 0.377515 -0.016361 0.484053 -0.016361 -0.021437 16 H 0.377515 -0.016361 -0.016361 0.484053 -0.021437 17 P 0.345281 -0.021437 -0.021437 -0.021437 13.150919 Mulliken charges: 1 1 C -0.510971 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.510971 6 C -0.510971 7 H 0.193224 8 H 0.193224 9 H 0.193224 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.510971 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725197 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068701 5 C 0.068701 6 C 0.068701 13 C 0.068701 17 P 0.725197 Electronic spatial extent (au): = 603.1225 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= -31.2636 YY= -31.2636 ZZ= -31.2636 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= 1.9855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8558 YYYY= -246.8558 ZZZZ= -246.8558 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3977 XXZZ= -74.3977 YYZZ= -74.3977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626773634527D+02 E-N=-1.693571728414D+03 KE= 4.978541581245D+02 Symmetry A KE= 2.853339678849D+02 Symmetry B1 KE= 7.084006341320D+01 Symmetry B2 KE= 7.084006341320D+01 Symmetry B3 KE= 7.084006341320D+01 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|KK23 11|18-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=u ltrafine scf=conver=9||KK_P_opt1_pointgroup_real||1,1|C,1.0487060482,1 .0487060482,1.0487060482|H,1.6834546143,1.6834546143,0.4246422596|H,0. 4246422596,1.6834546143,1.6834546143|H,1.6834546143,0.4246422596,1.683 4546143|C,-1.0487060482,-1.0487060482,1.0487060482|C,1.0487060482,-1.0 487060482,-1.0487060482|H,-1.6834546143,-1.6834546143,0.4246422596|H,- 0.4246422596,-1.6834546143,1.6834546143|H,-1.6834546143,-0.4246422596, 1.6834546143|H,1.6834546143,-1.6834546143,-0.4246422596|H,0.4246422596 ,-1.6834546143,-1.6834546143|H,1.6834546143,-0.4246422596,-1.683454614 3|C,-1.0487060482,1.0487060482,-1.0487060482|H,-1.6834546143,0.4246422 596,-1.6834546143|H,-1.6834546143,1.6834546143,-0.4246422596|H,-0.4246 422596,1.6834546143,-1.6834546143|P,0.,0.,0.||Version=EM64W-G09RevD.01 |State=1-A1|HF=-500.8270304|RMSD=8.996e-010|RMSF=6.374e-006|Dipole=0., 0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:19:20 2013.