Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6428. 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 23-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp2517\Comp Labs Y2 Inorganic\PR4+\jp2517_pr4_opt.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; ----------------- PR4+ Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 0. 0. 1.82 H 0.87365 -0.5044 2.17667 H 0. 1.0088 2.17667 H -0.87365 -0.5044 2.17667 C 0. -1.71591 -0.60667 H -0.87365 -2.22031 -0.25 H 0. -1.71591 -1.67666 H 0.87365 -2.22031 -0.25 C 1.48602 0.85796 -0.60667 H 1.48602 0.85796 -1.67666 H 1.48602 1.86676 -0.25 H 2.35967 0.35355 -0.25 C -1.48602 0.85796 -0.60667 H -1.48602 1.86676 -0.25 H -1.48602 0.85796 -1.67666 H -2.35967 0.35355 -0.25 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(1,6) 1.82 estimate D2E/DX2 ! ! R3 R(1,10) 1.82 estimate D2E/DX2 ! ! R4 R(1,14) 1.82 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -180.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 180.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 60.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 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 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.820000 3 1 0 0.873650 -0.504402 2.176666 4 1 0 0.000000 1.008804 2.176666 5 1 0 -0.873650 -0.504402 2.176666 6 6 0 0.000000 -1.715913 -0.606667 7 1 0 -0.873650 -2.220315 -0.250001 8 1 0 0.000000 -1.715913 -1.676665 9 1 0 0.873650 -2.220315 -0.250001 10 6 0 1.486024 0.857956 -0.606667 11 1 0 1.486024 0.857956 -1.676665 12 1 0 1.486024 1.866760 -0.250001 13 1 0 2.359674 0.353554 -0.250001 14 6 0 -1.486024 0.857956 -0.606667 15 1 0 -1.486024 1.866760 -0.250001 16 1 0 -1.486024 0.857956 -1.676665 17 1 0 -2.359674 0.353554 -0.250001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820000 0.000000 3 H 2.399075 1.069998 0.000000 4 H 2.399075 1.069998 1.747300 0.000000 5 H 2.399075 1.069998 1.747300 1.747300 0.000000 6 C 1.820000 2.972048 3.158792 3.895000 3.158792 7 H 2.399075 3.158792 3.447626 4.132697 2.972048 8 H 2.399075 3.895000 4.132697 4.719348 4.132697 9 H 2.399075 3.158792 2.972048 4.132697 3.447626 10 C 1.820000 2.972048 3.158792 3.158792 3.895000 11 H 2.399075 3.895000 4.132697 4.132697 4.719348 12 H 2.399075 3.158792 3.447626 2.972048 4.132697 13 H 2.399075 3.158792 2.972048 3.447626 4.132697 14 C 1.820000 2.972048 3.895000 3.158792 3.158792 15 H 2.399075 3.158792 4.132697 2.972048 3.447626 16 H 2.399075 3.895000 4.719348 4.132697 4.132697 17 H 2.399075 3.158792 4.132697 3.447626 2.972048 6 7 8 9 10 6 C 0.000000 7 H 1.069998 0.000000 8 H 1.069998 1.747300 0.000000 9 H 1.069998 1.747300 1.747300 0.000000 10 C 2.972048 3.895000 3.158792 3.158792 0.000000 11 H 3.158792 4.132697 2.972048 3.447626 1.069998 12 H 3.895000 4.719348 4.132697 4.132697 1.069998 13 H 3.158792 4.132697 3.447626 2.972048 1.069998 14 C 2.972048 3.158792 3.158792 3.895000 2.972048 15 H 3.895000 4.132697 4.132697 4.719348 3.158792 16 H 3.158792 3.447626 2.972048 4.132697 3.158792 17 H 3.158792 2.972048 3.447626 4.132697 3.895000 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 H 1.747300 1.747300 0.000000 14 C 3.158792 3.158792 3.895000 0.000000 15 H 3.447626 2.972048 4.132697 1.069998 0.000000 16 H 2.972048 3.447626 4.132697 1.069998 1.747300 17 H 4.132697 4.132697 4.719348 1.069998 1.747300 16 17 16 H 0.000000 17 H 1.747300 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.050778 1.050778 1.050778 3 1 0 1.668541 0.433014 1.668541 4 1 0 1.668541 1.668541 0.433014 5 1 0 0.433014 1.668541 1.668541 6 6 0 -1.050778 -1.050778 1.050778 7 1 0 -1.668541 -0.433014 1.668541 8 1 0 -1.668541 -1.668541 0.433014 9 1 0 -0.433014 -1.668541 1.668541 10 6 0 1.050778 -1.050778 -1.050778 11 1 0 0.433014 -1.668541 -1.668541 12 1 0 1.668541 -0.433014 -1.668541 13 1 0 1.668541 -1.668541 -0.433014 14 6 0 -1.050778 1.050778 -1.050778 15 1 0 -0.433014 1.668541 -1.668541 16 1 0 -1.668541 0.433014 -1.668541 17 1 0 -1.668541 1.668541 -0.433014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3161003 3.3161003 3.3161003 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 263.7075832237 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= 3.47D-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) (E) (E) (T2) (T2) (T2) (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) (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 of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822767947 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0052 ********************************************************************** 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) (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) (T2) (T2) (T2) (A1) (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 -- -77.34213 -10.37086 -10.37086 -10.37086 -10.37086 Alpha occ. eigenvalues -- -6.80775 -4.96927 -4.96927 -4.96927 -0.99535 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73699 -0.63833 Alpha occ. eigenvalues -- -0.63833 -0.63833 -0.60845 -0.60845 -0.58544 Alpha occ. eigenvalues -- -0.58544 -0.58544 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10833 -0.10833 -0.10833 -0.09846 -0.05411 Alpha virt. eigenvalues -- -0.03509 -0.03509 -0.03509 -0.03367 -0.03367 Alpha virt. eigenvalues -- 0.00973 0.00973 0.00973 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19818 0.19818 0.19818 0.24169 Alpha virt. eigenvalues -- 0.24169 0.30158 0.43604 0.43604 0.43604 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46168 0.47428 0.56802 Alpha virt. eigenvalues -- 0.56802 0.56802 0.56946 0.56946 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71660 0.73166 0.75249 Alpha virt. eigenvalues -- 0.75249 0.83466 0.83466 0.83466 1.10285 Alpha virt. eigenvalues -- 1.10285 1.10285 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23404 1.30544 1.30544 1.50023 1.50023 Alpha virt. eigenvalues -- 1.50023 1.75463 1.85852 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90161 1.90161 Alpha virt. eigenvalues -- 1.90161 1.96714 1.96714 1.96714 1.97726 Alpha virt. eigenvalues -- 1.97726 1.97726 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43853 2.49599 2.49599 2.49599 2.65666 Alpha virt. eigenvalues -- 2.65666 2.69947 2.69947 2.69947 2.71831 Alpha virt. eigenvalues -- 2.71831 2.71831 3.03095 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28714 Alpha virt. eigenvalues -- 3.28714 3.29304 3.29304 3.29304 3.35081 Alpha virt. eigenvalues -- 4.26289 4.27593 4.27593 4.27593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.173236 0.345997 -0.022392 -0.022392 -0.022392 0.345997 2 C 0.345997 5.118029 0.381922 0.381922 0.381922 -0.031710 3 H -0.022392 0.381922 0.480436 -0.016513 -0.016513 -0.001807 4 H -0.022392 0.381922 -0.016513 0.480436 -0.016513 0.001703 5 H -0.022392 0.381922 -0.016513 -0.016513 0.480436 -0.001807 6 C 0.345997 -0.031710 -0.001807 0.001703 -0.001807 5.118029 7 H -0.022392 -0.001807 -0.000152 0.000006 0.000799 0.381922 8 H -0.022392 0.001703 0.000006 -0.000031 0.000006 0.381922 9 H -0.022392 -0.001807 0.000799 0.000006 -0.000152 0.381922 10 C 0.345997 -0.031710 -0.001807 -0.001807 0.001703 -0.031710 11 H -0.022392 0.001703 0.000006 0.000006 -0.000031 -0.001807 12 H -0.022392 -0.001807 -0.000152 0.000799 0.000006 0.001703 13 H -0.022392 -0.001807 0.000799 -0.000152 0.000006 -0.001807 14 C 0.345997 -0.031710 0.001703 -0.001807 -0.001807 -0.031710 15 H -0.022392 -0.001807 0.000006 0.000799 -0.000152 0.001703 16 H -0.022392 0.001703 -0.000031 0.000006 0.000006 -0.001807 17 H -0.022392 -0.001807 0.000006 -0.000152 0.000799 -0.001807 7 8 9 10 11 12 1 P -0.022392 -0.022392 -0.022392 0.345997 -0.022392 -0.022392 2 C -0.001807 0.001703 -0.001807 -0.031710 0.001703 -0.001807 3 H -0.000152 0.000006 0.000799 -0.001807 0.000006 -0.000152 4 H 0.000006 -0.000031 0.000006 -0.001807 0.000006 0.000799 5 H 0.000799 0.000006 -0.000152 0.001703 -0.000031 0.000006 6 C 0.381922 0.381922 0.381922 -0.031710 -0.001807 0.001703 7 H 0.480436 -0.016513 -0.016513 0.001703 0.000006 -0.000031 8 H -0.016513 0.480436 -0.016513 -0.001807 0.000799 0.000006 9 H -0.016513 -0.016513 0.480436 -0.001807 -0.000152 0.000006 10 C 0.001703 -0.001807 -0.001807 5.118029 0.381922 0.381922 11 H 0.000006 0.000799 -0.000152 0.381922 0.480436 -0.016513 12 H -0.000031 0.000006 0.000006 0.381922 -0.016513 0.480436 13 H 0.000006 -0.000152 0.000799 0.381922 -0.016513 -0.016513 14 C -0.001807 -0.001807 0.001703 -0.031710 -0.001807 -0.001807 15 H 0.000006 0.000006 -0.000031 -0.001807 -0.000152 0.000799 16 H -0.000152 0.000799 0.000006 -0.001807 0.000799 -0.000152 17 H 0.000799 -0.000152 0.000006 0.001703 0.000006 0.000006 13 14 15 16 17 1 P -0.022392 0.345997 -0.022392 -0.022392 -0.022392 2 C -0.001807 -0.031710 -0.001807 0.001703 -0.001807 3 H 0.000799 0.001703 0.000006 -0.000031 0.000006 4 H -0.000152 -0.001807 0.000799 0.000006 -0.000152 5 H 0.000006 -0.001807 -0.000152 0.000006 0.000799 6 C -0.001807 -0.031710 0.001703 -0.001807 -0.001807 7 H 0.000006 -0.001807 0.000006 -0.000152 0.000799 8 H -0.000152 -0.001807 0.000006 0.000799 -0.000152 9 H 0.000799 0.001703 -0.000031 0.000006 0.000006 10 C 0.381922 -0.031710 -0.001807 -0.001807 0.001703 11 H -0.016513 -0.001807 -0.000152 0.000799 0.000006 12 H -0.016513 -0.001807 0.000799 -0.000152 0.000006 13 H 0.480436 0.001703 0.000006 0.000006 -0.000031 14 C 0.001703 5.118029 0.381922 0.381922 0.381922 15 H 0.000006 0.381922 0.480436 -0.016513 -0.016513 16 H 0.000006 0.381922 -0.016513 0.480436 -0.016513 17 H -0.000031 0.381922 -0.016513 -0.016513 0.480436 Mulliken charges: 1 1 P 0.711478 2 C -0.508926 3 H 0.193686 4 H 0.193686 5 H 0.193686 6 C -0.508926 7 H 0.193686 8 H 0.193686 9 H 0.193686 10 C -0.508926 11 H 0.193686 12 H 0.193686 13 H 0.193686 14 C -0.508926 15 H 0.193686 16 H 0.193686 17 H 0.193686 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.711478 2 C 0.072131 6 C 0.072131 10 C 0.072131 14 C 0.072131 Electronic spatial extent (au): = 600.2135 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= -31.2409 YY= -31.2409 ZZ= -31.2409 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= 2.0675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5871 YYYY= -244.5871 ZZZZ= -244.5871 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.0322 XXZZ= -74.0322 YYZZ= -74.0322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637075832237D+02 E-N=-1.695834098174D+03 KE= 4.982226206100D+02 Symmetry A KE= 2.854300229398D+02 Symmetry B1 KE= 7.093086589004D+01 Symmetry B2 KE= 7.093086589004D+01 Symmetry B3 KE= 7.093086589004D+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 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.018247652 3 1 0.013106271 -0.007566909 0.005983115 4 1 0.000000000 0.015133818 0.005983115 5 1 -0.013106271 -0.007566909 0.005983115 6 6 0.000000000 0.017204051 0.006082551 7 1 -0.013106271 -0.008163238 0.005139778 8 1 0.000000000 -0.000596329 -0.016262672 9 1 0.013106271 -0.008163238 0.005139778 10 6 -0.014899145 -0.008602026 0.006082551 11 1 0.000516436 0.000298165 -0.016262672 12 1 0.000516436 0.015431983 0.005139779 13 1 0.013622707 -0.007268744 0.005139778 14 6 0.014899145 -0.008602025 0.006082551 15 1 -0.000516436 0.015431983 0.005139779 16 1 -0.000516436 0.000298165 -0.016262672 17 1 -0.013622707 -0.007268744 0.005139778 ------------------------------------------------------------------- Cartesian Forces: Max 0.018247652 RMS 0.009403659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016262673 RMS 0.006230113 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 --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06152 0.06152 0.06152 Eigenvalues --- 0.06152 0.06152 0.06152 0.06152 0.06152 Eigenvalues --- 0.14671 0.14671 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 0.24602 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.38982246D-03 EMin= 8.99689933D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636290 RMS(Int)= 0.00003705 Iteration 2 RMS(Cart)= 0.00005342 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 ClnCor: largest displacement from symmetrization is 8.04D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R2 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R3 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R4 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R5 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R6 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R7 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R8 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R9 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R10 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R11 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R12 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R13 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R14 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R15 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R16 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A8 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A9 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A10 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A11 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A12 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A13 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A14 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A15 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A16 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A17 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A18 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A19 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A20 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A21 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A22 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A23 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A24 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A25 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A26 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A27 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A28 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A29 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A30 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016263 0.000450 NO RMS Force 0.006230 0.000300 NO Maximum Displacement 0.042315 0.001800 NO RMS Displacement 0.016366 0.001200 NO Predicted change in Energy=-4.288088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.819380 3 1 0 0.890974 -0.514404 2.187260 4 1 0 0.000000 1.028809 2.187260 5 1 0 -0.890974 -0.514404 2.187260 6 6 0 0.000000 -1.715328 -0.606460 7 1 0 -0.890974 -2.233637 -0.244102 8 1 0 0.000000 -1.719232 -1.699057 9 1 0 0.890974 -2.233637 -0.244102 10 6 0 1.485517 0.857664 -0.606460 11 1 0 1.488899 0.859616 -1.699057 12 1 0 1.488899 1.888425 -0.244102 13 1 0 2.379873 0.345212 -0.244102 14 6 0 -1.485517 0.857664 -0.606460 15 1 0 -1.488899 1.888425 -0.244102 16 1 0 -1.488899 0.859616 -1.699057 17 1 0 -2.379873 0.345212 -0.244102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819380 0.000000 3 H 2.417138 1.092604 0.000000 4 H 2.417138 1.092604 1.781949 0.000000 5 H 2.417138 1.092604 1.781949 1.781949 0.000000 6 C 1.819380 2.971034 3.168742 3.916013 3.168742 7 H 2.417138 3.168742 3.470248 4.165202 2.977798 8 H 2.417138 3.916013 4.165202 4.759747 4.165202 9 H 2.417138 3.168742 2.977798 4.165202 3.470248 10 C 1.819380 2.971034 3.168742 3.168742 3.916013 11 H 2.417138 3.916013 4.165202 4.165202 4.759747 12 H 2.417138 3.168742 3.470248 2.977798 4.165202 13 H 2.417138 3.168742 2.977798 3.470248 4.165202 14 C 1.819380 2.971034 3.916013 3.168742 3.168742 15 H 2.417138 3.168742 4.165202 2.977798 3.470248 16 H 2.417138 3.916013 4.759747 4.165202 4.165202 17 H 2.417138 3.168742 4.165202 3.470248 2.977798 6 7 8 9 10 6 C 0.000000 7 H 1.092604 0.000000 8 H 1.092604 1.781949 0.000000 9 H 1.092604 1.781949 1.781949 0.000000 10 C 2.971034 3.916013 3.168742 3.168742 0.000000 11 H 3.168742 4.165202 2.977798 3.470248 1.092604 12 H 3.916013 4.759747 4.165202 4.165202 1.092604 13 H 3.168742 4.165202 3.470248 2.977798 1.092604 14 C 2.971034 3.168742 3.168742 3.916013 2.971034 15 H 3.916013 4.165202 4.165202 4.759747 3.168742 16 H 3.168742 3.470248 2.977798 4.165202 3.168742 17 H 3.168742 2.977798 3.470248 4.165202 3.916013 11 12 13 14 15 11 H 0.000000 12 H 1.781949 0.000000 13 H 1.781949 1.781949 0.000000 14 C 3.168742 3.168742 3.916013 0.000000 15 H 3.470248 2.977798 4.165202 1.092604 0.000000 16 H 2.977798 3.470248 4.165202 1.092604 1.781949 17 H 4.165202 4.165202 4.759747 1.092604 1.781949 16 17 16 H 0.000000 17 H 1.781949 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.050419 1.050419 1.050419 3 1 0 1.682825 0.422796 1.682825 4 1 0 1.682825 1.682825 0.422796 5 1 0 0.422796 1.682825 1.682825 6 6 0 -1.050419 -1.050419 1.050419 7 1 0 -1.682825 -0.422796 1.682825 8 1 0 -1.682825 -1.682825 0.422796 9 1 0 -0.422796 -1.682825 1.682825 10 6 0 1.050419 -1.050419 -1.050419 11 1 0 0.422796 -1.682825 -1.682825 12 1 0 1.682825 -0.422796 -1.682825 13 1 0 1.682825 -1.682825 -0.422796 14 6 0 -1.050419 1.050419 -1.050419 15 1 0 -0.422796 1.682825 -1.682825 16 1 0 -1.682825 0.422796 -1.682825 17 1 0 -1.682825 1.682825 -0.422796 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3024676 3.3024676 3.3024676 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 262.4782543950 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= 3.45D-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: "\\icnas4.cc.ic.ac.uk\jp2517\Comp Labs Y2 Inorganic\PR4+\jp2517_pr4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826992152 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.002505182 3 1 0.000152242 -0.000087897 0.000577375 4 1 0.000000000 0.000175794 0.000577375 5 1 -0.000152242 -0.000087897 0.000577375 6 6 0.000000000 0.002361908 0.000835061 7 1 -0.000152242 -0.000573654 -0.000109588 8 1 0.000000000 -0.000485757 -0.000358199 9 1 0.000152242 -0.000573654 -0.000109588 10 6 -0.002045472 -0.001180954 0.000835061 11 1 0.000420678 0.000242878 -0.000358199 12 1 0.000420678 0.000418672 -0.000109588 13 1 0.000572920 0.000154981 -0.000109588 14 6 0.002045472 -0.001180954 0.000835061 15 1 -0.000420678 0.000418672 -0.000109588 16 1 -0.000420678 0.000242878 -0.000358199 17 1 -0.000572920 0.000154981 -0.000109588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505182 RMS 0.000760224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773056 RMS 0.000347527 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 Update second derivatives using D2CorX and points 1 2 DE= -4.22D-03 DEPred=-4.29D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4711D-01 Trust test= 9.85D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06116 0.06116 0.06116 Eigenvalues --- 0.06116 0.06116 0.06116 0.06116 0.06116 Eigenvalues --- 0.14671 0.14671 0.15797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24530 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37616 RFO step: Lambda=-4.75055501D-05 EMin= 8.99689933D-03 Quartic linear search produced a step of 0.03026. Iteration 1 RMS(Cart)= 0.00155327 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 ClnCor: largest displacement from symmetrization is 6.78D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R2 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R3 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R4 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R5 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R6 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R7 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R8 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R9 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R10 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R11 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R12 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R13 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R14 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R15 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R16 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A8 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A9 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A10 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A11 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A12 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A13 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A14 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A15 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A16 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A17 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A18 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A19 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A20 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A21 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A22 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A23 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A24 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A25 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A26 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A27 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A28 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A29 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 A30 1.90705 -0.00050 -0.00011 -0.00314 -0.00325 1.90379 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-2.681207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.817662 3 1 0 0.890497 -0.514129 2.189084 4 1 0 0.000000 1.028258 2.189084 5 1 0 -0.890497 -0.514129 2.189084 6 6 0 0.000000 -1.713708 -0.605887 7 1 0 -0.890497 -2.235265 -0.244969 8 1 0 0.000000 -1.721136 -1.699145 9 1 0 0.890497 -2.235265 -0.244969 10 6 0 1.484115 0.856854 -0.605887 11 1 0 1.490547 0.860568 -1.699145 12 1 0 1.490547 1.888825 -0.244969 13 1 0 2.381044 0.346439 -0.244969 14 6 0 -1.484115 0.856854 -0.605887 15 1 0 -1.490547 1.888825 -0.244969 16 1 0 -1.490547 0.860568 -1.699145 17 1 0 -2.381044 0.346439 -0.244969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817662 0.000000 3 H 2.418554 1.093283 0.000000 4 H 2.418554 1.093283 1.780994 0.000000 5 H 2.418554 1.093283 1.780994 1.780994 0.000000 6 C 1.817662 2.968230 3.169202 3.915385 3.169202 7 H 2.418554 3.169202 3.472588 4.167515 2.981095 8 H 2.418554 3.915385 4.167515 4.762089 4.167515 9 H 2.418554 3.169202 2.981095 4.167515 3.472588 10 C 1.817662 2.968230 3.169202 3.169202 3.915385 11 H 2.418554 3.915385 4.167515 4.167515 4.762089 12 H 2.418554 3.169202 3.472588 2.981095 4.167515 13 H 2.418554 3.169202 2.981095 3.472588 4.167515 14 C 1.817662 2.968230 3.915385 3.169202 3.169202 15 H 2.418554 3.169202 4.167515 2.981095 3.472588 16 H 2.418554 3.915385 4.762089 4.167515 4.167515 17 H 2.418554 3.169202 4.167515 3.472588 2.981095 6 7 8 9 10 6 C 0.000000 7 H 1.093283 0.000000 8 H 1.093283 1.780994 0.000000 9 H 1.093283 1.780994 1.780994 0.000000 10 C 2.968230 3.915385 3.169202 3.169202 0.000000 11 H 3.169202 4.167515 2.981095 3.472588 1.093283 12 H 3.915385 4.762089 4.167515 4.167515 1.093283 13 H 3.169202 4.167515 3.472588 2.981095 1.093283 14 C 2.968230 3.169202 3.169202 3.915385 2.968230 15 H 3.915385 4.167515 4.167515 4.762089 3.169202 16 H 3.169202 3.472588 2.981095 4.167515 3.169202 17 H 3.169202 2.981095 3.472588 4.167515 3.915385 11 12 13 14 15 11 H 0.000000 12 H 1.780994 0.000000 13 H 1.780994 1.780994 0.000000 14 C 3.169202 3.169202 3.915385 0.000000 15 H 3.472588 2.981095 4.167515 1.093283 0.000000 16 H 2.981095 3.472588 4.167515 1.093283 1.780994 17 H 4.167515 4.167515 4.762089 1.093283 1.780994 16 17 16 H 0.000000 17 H 1.780994 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.049428 1.049428 1.049428 3 1 0 1.683653 0.424299 1.683653 4 1 0 1.683653 1.683653 0.424299 5 1 0 0.424299 1.683653 1.683653 6 6 0 -1.049428 -1.049428 1.049428 7 1 0 -1.683653 -0.424299 1.683653 8 1 0 -1.683653 -1.683653 0.424299 9 1 0 -0.424299 -1.683653 1.683653 10 6 0 1.049428 -1.049428 -1.049428 11 1 0 0.424299 -1.683653 -1.683653 12 1 0 1.683653 -0.424299 -1.683653 13 1 0 1.683653 -1.683653 -0.424299 14 6 0 -1.049428 1.049428 -1.049428 15 1 0 -0.424299 1.683653 -1.683653 16 1 0 -1.683653 0.424299 -1.683653 17 1 0 -1.683653 1.683653 -0.424299 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3055922 3.3055922 3.3055922 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 262.5631538558 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= 3.43D-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: "\\icnas4.cc.ic.ac.uk\jp2517\Comp Labs Y2 Inorganic\PR4+\jp2517_pr4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827026576 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000723560 3 1 -0.000056438 0.000032585 0.000105784 4 1 0.000000000 -0.000065169 0.000105784 5 1 0.000056438 0.000032585 0.000105784 6 6 0.000000000 0.000682179 0.000241187 7 1 0.000056438 -0.000088872 -0.000065982 8 1 0.000000000 -0.000121457 0.000026181 9 1 -0.000056438 -0.000088872 -0.000065982 10 6 -0.000590785 -0.000341090 0.000241187 11 1 0.000105185 0.000060728 0.000026181 12 1 0.000105185 -0.000004441 -0.000065982 13 1 0.000048746 0.000093313 -0.000065982 14 6 0.000590785 -0.000341090 0.000241187 15 1 -0.000105185 -0.000004441 -0.000065982 16 1 -0.000105185 0.000060728 0.000026181 17 1 -0.000048746 0.000093313 -0.000065982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723560 RMS 0.000211410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406210 RMS 0.000112686 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= -3.44D-05 DEPred=-2.68D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 7.5194D-01 5.3113D-02 Trust test= 1.28D+00 RLast= 1.77D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06083 0.06083 0.06083 Eigenvalues --- 0.06083 0.06083 0.06083 0.06083 0.06083 Eigenvalues --- 0.11904 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22733 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.73872847D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36698 -0.36698 Iteration 1 RMS(Cart)= 0.00059513 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R2 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R3 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R4 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R5 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R6 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R7 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R8 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R9 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R10 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R11 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R12 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R13 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R14 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R15 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R16 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A8 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A9 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A10 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A11 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A12 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A13 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A14 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A15 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A16 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A17 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A18 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A19 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A20 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A21 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A22 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A23 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A24 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A25 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A26 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A27 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A28 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A29 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A30 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002365 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-3.692497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816411 3 1 0 0.890155 -0.513931 2.189065 4 1 0 0.000000 1.027862 2.189065 5 1 0 -0.890155 -0.513931 2.189065 6 6 0 0.000000 -1.712529 -0.605470 7 1 0 -0.890155 -2.235181 -0.245149 8 1 0 0.000000 -1.721250 -1.698766 9 1 0 0.890155 -2.235181 -0.245149 10 6 0 1.483093 0.856264 -0.605470 11 1 0 1.490646 0.860625 -1.698766 12 1 0 1.490646 1.888487 -0.245149 13 1 0 2.380801 0.346694 -0.245149 14 6 0 -1.483093 0.856264 -0.605470 15 1 0 -1.490646 1.888487 -0.245149 16 1 0 -1.490646 0.860625 -1.698766 17 1 0 -2.380801 0.346694 -0.245149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816411 0.000000 3 H 2.418369 1.093331 0.000000 4 H 2.418369 1.093331 1.780310 0.000000 5 H 2.418369 1.093331 1.780310 1.780310 0.000000 6 C 1.816411 2.966186 3.168350 3.913971 3.168350 7 H 2.418369 3.168350 3.472406 4.167161 2.981292 8 H 2.418369 3.913971 4.167161 4.761602 4.167161 9 H 2.418369 3.168350 2.981292 4.167161 3.472406 10 C 1.816411 2.966186 3.168350 3.168350 3.913971 11 H 2.418369 3.913971 4.167161 4.167161 4.761602 12 H 2.418369 3.168350 3.472406 2.981292 4.167161 13 H 2.418369 3.168350 2.981292 3.472406 4.167161 14 C 1.816411 2.966186 3.913971 3.168350 3.168350 15 H 2.418369 3.168350 4.167161 2.981292 3.472406 16 H 2.418369 3.913971 4.761602 4.167161 4.167161 17 H 2.418369 3.168350 4.167161 3.472406 2.981292 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.913971 3.168350 3.168350 0.000000 11 H 3.168350 4.167161 2.981292 3.472406 1.093331 12 H 3.913971 4.761602 4.167161 4.167161 1.093331 13 H 3.168350 4.167161 3.472406 2.981292 1.093331 14 C 2.966186 3.168350 3.168350 3.913971 2.966186 15 H 3.913971 4.167161 4.167161 4.761602 3.168350 16 H 3.168350 3.472406 2.981292 4.167161 3.168350 17 H 3.168350 2.981292 3.472406 4.167161 3.913971 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168350 3.168350 3.913971 0.000000 15 H 3.472406 2.981292 4.167161 1.093331 0.000000 16 H 2.981292 3.472406 4.167161 1.093331 1.780310 17 H 4.167161 4.167161 4.761602 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 0.424611 1.683480 4 1 0 1.683480 1.683480 0.424611 5 1 0 0.424611 1.683480 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 1.048705 -1.048705 -1.048705 11 1 0 0.424611 -1.683480 -1.683480 12 1 0 1.683480 -0.424611 -1.683480 13 1 0 1.683480 -1.683480 -0.424611 14 6 0 -1.048705 1.048705 -1.048705 15 1 0 -0.424611 1.683480 -1.683480 16 1 0 -1.683480 0.424611 -1.683480 17 1 0 -1.683480 1.683480 -0.424611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088983 3.3088983 3.3088983 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 262.6750267902 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: "\\icnas4.cc.ic.ac.uk\jp2517\Comp Labs Y2 Inorganic\PR4+\jp2517_pr4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030371 A.U. after 6 cycles NFock= 6 Conv=0.48D-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 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000006964 3 1 -0.000025289 0.000014601 -0.000007178 4 1 0.000000000 -0.000029202 -0.000007178 5 1 0.000025289 0.000014601 -0.000007178 6 6 0.000000000 -0.000006566 -0.000002321 7 1 0.000025289 0.000011635 -0.000011373 8 1 0.000000000 -0.000002966 0.000029924 9 1 -0.000025289 0.000011635 -0.000011373 10 6 0.000005686 0.000003283 -0.000002321 11 1 0.000002569 0.000001483 0.000029924 12 1 0.000002569 -0.000027719 -0.000011373 13 1 -0.000022721 0.000016084 -0.000011373 14 6 -0.000005686 0.000003283 -0.000002321 15 1 -0.000002569 -0.000027719 -0.000011373 16 1 -0.000002569 0.000001483 0.000029924 17 1 0.000022721 0.000016084 -0.000011373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029924 RMS 0.000014716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029900 RMS 0.000012014 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.79D-06 DEPred=-3.69D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-03 DXNew= 7.5194D-01 2.2567D-02 Trust test= 1.03D+00 RLast= 7.52D-03 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06071 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06071 0.06071 Eigenvalues --- 0.11733 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22785 Eigenvalues --- 0.24602 0.24602 0.24602 0.37181 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.01127641D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10901 -0.14908 0.04006 Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R2 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R3 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R4 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R5 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R6 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R7 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R8 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R9 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R10 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R11 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R12 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R13 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R14 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R15 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R16 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A8 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A9 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A10 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A11 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A12 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A13 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A14 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A15 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A16 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A17 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A18 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A19 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A20 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A21 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A22 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A23 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A24 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A25 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A26 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A27 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A28 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A29 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A30 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.742701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9283 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9283 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9283 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0103 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0103 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0103 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9283 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9283 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9283 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0103 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0103 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0103 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9283 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9283 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9283 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0103 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0103 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0103 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9283 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9283 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9283 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0103 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0103 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0103 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 180.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 180.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -180.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816411 3 1 0 0.890155 -0.513931 2.189065 4 1 0 0.000000 1.027862 2.189065 5 1 0 -0.890155 -0.513931 2.189065 6 6 0 0.000000 -1.712529 -0.605470 7 1 0 -0.890155 -2.235181 -0.245149 8 1 0 0.000000 -1.721250 -1.698766 9 1 0 0.890155 -2.235181 -0.245149 10 6 0 1.483093 0.856264 -0.605470 11 1 0 1.490646 0.860625 -1.698766 12 1 0 1.490646 1.888487 -0.245149 13 1 0 2.380801 0.346694 -0.245149 14 6 0 -1.483093 0.856264 -0.605470 15 1 0 -1.490646 1.888487 -0.245149 16 1 0 -1.490646 0.860625 -1.698766 17 1 0 -2.380801 0.346694 -0.245149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816411 0.000000 3 H 2.418369 1.093331 0.000000 4 H 2.418369 1.093331 1.780310 0.000000 5 H 2.418369 1.093331 1.780310 1.780310 0.000000 6 C 1.816411 2.966186 3.168350 3.913971 3.168350 7 H 2.418369 3.168350 3.472406 4.167161 2.981292 8 H 2.418369 3.913971 4.167161 4.761602 4.167161 9 H 2.418369 3.168350 2.981292 4.167161 3.472406 10 C 1.816411 2.966186 3.168350 3.168350 3.913971 11 H 2.418369 3.913971 4.167161 4.167161 4.761602 12 H 2.418369 3.168350 3.472406 2.981292 4.167161 13 H 2.418369 3.168350 2.981292 3.472406 4.167161 14 C 1.816411 2.966186 3.913971 3.168350 3.168350 15 H 2.418369 3.168350 4.167161 2.981292 3.472406 16 H 2.418369 3.913971 4.761602 4.167161 4.167161 17 H 2.418369 3.168350 4.167161 3.472406 2.981292 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.913971 3.168350 3.168350 0.000000 11 H 3.168350 4.167161 2.981292 3.472406 1.093331 12 H 3.913971 4.761602 4.167161 4.167161 1.093331 13 H 3.168350 4.167161 3.472406 2.981292 1.093331 14 C 2.966186 3.168350 3.168350 3.913971 2.966186 15 H 3.913971 4.167161 4.167161 4.761602 3.168350 16 H 3.168350 3.472406 2.981292 4.167161 3.168350 17 H 3.168350 2.981292 3.472406 4.167161 3.913971 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168350 3.168350 3.913971 0.000000 15 H 3.472406 2.981292 4.167161 1.093331 0.000000 16 H 2.981292 3.472406 4.167161 1.093331 1.780310 17 H 4.167161 4.167161 4.761602 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 0.424611 1.683480 4 1 0 1.683480 1.683480 0.424611 5 1 0 0.424611 1.683480 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 1.048705 -1.048705 -1.048705 11 1 0 0.424611 -1.683480 -1.683480 12 1 0 1.683480 -0.424611 -1.683480 13 1 0 1.683480 -1.683480 -0.424611 14 6 0 -1.048705 1.048705 -1.048705 15 1 0 -0.424611 1.683480 -1.683480 16 1 0 -1.683480 0.424611 -1.683480 17 1 0 -1.683480 1.683480 -0.424611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088983 3.3088983 3.3088983 ********************************************************************** 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 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19721 0.19721 0.19721 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09568 Alpha virt. eigenvalues -- 1.09568 1.09568 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75108 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19104 2.19104 2.19104 2.19404 2.19404 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67380 Alpha virt. eigenvalues -- 2.67380 2.67380 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22452 3.22452 3.24327 Alpha virt. eigenvalues -- 3.24327 3.25152 3.25152 3.25152 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27342 4.27342 4.27342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150926 0.345274 -0.021436 -0.021436 -0.021436 0.345274 2 C 0.345274 5.135734 0.377506 0.377506 0.377506 -0.032265 3 H -0.021436 0.377506 0.484061 -0.016360 -0.016360 -0.001795 4 H -0.021436 0.377506 -0.016360 0.484061 -0.016360 0.001668 5 H -0.021436 0.377506 -0.016360 -0.016360 0.484061 -0.001795 6 C 0.345274 -0.032265 -0.001795 0.001668 -0.001795 5.135734 7 H -0.021436 -0.001795 -0.000137 0.000006 0.000785 0.377506 8 H -0.021436 0.001668 0.000006 -0.000029 0.000006 0.377506 9 H -0.021436 -0.001795 0.000785 0.000006 -0.000137 0.377506 10 C 0.345274 -0.032265 -0.001795 -0.001795 0.001668 -0.032265 11 H -0.021436 0.001668 0.000006 0.000006 -0.000029 -0.001795 12 H -0.021436 -0.001795 -0.000137 0.000785 0.000006 0.001668 13 H -0.021436 -0.001795 0.000785 -0.000137 0.000006 -0.001795 14 C 0.345274 -0.032265 0.001668 -0.001795 -0.001795 -0.032265 15 H -0.021436 -0.001795 0.000006 0.000785 -0.000137 0.001668 16 H -0.021436 0.001668 -0.000029 0.000006 0.000006 -0.001795 17 H -0.021436 -0.001795 0.000006 -0.000137 0.000785 -0.001795 7 8 9 10 11 12 1 P -0.021436 -0.021436 -0.021436 0.345274 -0.021436 -0.021436 2 C -0.001795 0.001668 -0.001795 -0.032265 0.001668 -0.001795 3 H -0.000137 0.000006 0.000785 -0.001795 0.000006 -0.000137 4 H 0.000006 -0.000029 0.000006 -0.001795 0.000006 0.000785 5 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 6 C 0.377506 0.377506 0.377506 -0.032265 -0.001795 0.001668 7 H 0.484061 -0.016360 -0.016360 0.001668 0.000006 -0.000029 8 H -0.016360 0.484061 -0.016360 -0.001795 0.000785 0.000006 9 H -0.016360 -0.016360 0.484061 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001795 -0.001795 5.135734 0.377506 0.377506 11 H 0.000006 0.000785 -0.000137 0.377506 0.484061 -0.016360 12 H -0.000029 0.000006 0.000006 0.377506 -0.016360 0.484061 13 H 0.000006 -0.000137 0.000785 0.377506 -0.016360 -0.016360 14 C -0.001795 -0.001795 0.001668 -0.032265 -0.001795 -0.001795 15 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 16 H -0.000137 0.000785 0.000006 -0.001795 0.000785 -0.000137 17 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021436 0.345274 -0.021436 -0.021436 -0.021436 2 C -0.001795 -0.032265 -0.001795 0.001668 -0.001795 3 H 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H -0.000137 -0.001795 0.000785 0.000006 -0.000137 5 H 0.000006 -0.001795 -0.000137 0.000006 0.000785 6 C -0.001795 -0.032265 0.001668 -0.001795 -0.001795 7 H 0.000006 -0.001795 0.000006 -0.000137 0.000785 8 H -0.000137 -0.001795 0.000006 0.000785 -0.000137 9 H 0.000785 0.001668 -0.000029 0.000006 0.000006 10 C 0.377506 -0.032265 -0.001795 -0.001795 0.001668 11 H -0.016360 -0.001795 -0.000137 0.000785 0.000006 12 H -0.016360 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484061 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135734 0.377506 0.377506 0.377506 15 H 0.000006 0.377506 0.484061 -0.016360 -0.016360 16 H 0.000006 0.377506 -0.016360 0.484061 -0.016360 17 H -0.000029 0.377506 -0.016360 -0.016360 0.484061 Mulliken charges: 1 1 P 0.725208 2 C -0.510967 3 H 0.193222 4 H 0.193222 5 H 0.193222 6 C -0.510967 7 H 0.193222 8 H 0.193222 9 H 0.193222 10 C -0.510967 11 H 0.193222 12 H 0.193222 13 H 0.193222 14 C -0.510967 15 H 0.193222 16 H 0.193222 17 H 0.193222 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725208 2 C 0.068698 6 C 0.068698 10 C 0.068698 14 C 0.068698 Electronic spatial extent (au): = 603.1289 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= -31.2638 YY= -31.2638 ZZ= -31.2638 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= 1.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8617 YYYY= -246.8617 ZZZZ= -246.8617 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3993 XXZZ= -74.3993 YYZZ= -74.3993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750267902D+02 E-N=-1.693566635928D+03 KE= 4.978534112224D+02 Symmetry A KE= 2.853337857492D+02 Symmetry B1 KE= 7.083987515774D+01 Symmetry B2 KE= 7.083987515774D+01 Symmetry B3 KE= 7.083987515774D+01 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| JP2517|23-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||PR4+ Optimisation||1,1|P,0.,-0.000000001,0.000000001 2|C,0.0000000012,-0.0000000063,1.8164107817|H,0.8901549011,-0.51393117 75,2.1890651609|H,0.0000000008,1.027862334,2.189065166|H,-0.8901548974 ,-0.5139311787,2.1890651621|C,0.0000000007,-1.7125285063,-0.605470264| H,-0.8901548979,-2.2351808183,-0.2451494376|H,0.,-1.7212496427,-1.6987 663001|H,0.8901549006,-2.2351808171,-0.2451494388|C,1.4830931909,0.856 2642553,-0.6054702575|H,1.4906459186,0.8606248284,-1.6987662935|H,1.49 06459189,1.8884871655,-0.2451494271|H,2.3808008192,0.346693654,-0.2451 494322|C,-1.4830931928,0.8562642534,-0.6054702555|H,-1.4906459218,1.88 84871635,-0.245149425|H,-1.4906459221,0.8606248264,-1.6987662915|H,-2. 38080082,0.3466936508,-0.245149429||Version=EM64W-G09RevD.01|State=1-A 1|HF=-500.8270304|RMSD=4.838e-009|RMSF=1.472e-005|Dipole=0.,0.,0.|Quad rupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 11:21:56 2019.