Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7536. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Pionic.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- P ionic liquids --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.77656 0.44088 0. H -2.13321 1.44969 0.00002 H -2.13323 -0.0635 -0.87366 H -2.13323 -0.06354 0.87364 C 0.27678 1.16682 1.2574 H -0.08149 0.66355 2.13105 H 1.34678 1.16511 1.25838 H -0.07827 2.17619 1.25643 C 0.27676 -1.01107 0. H -0.08009 -1.51553 -0.87354 H 1.34676 -1.01108 -0.00022 H -0.07974 -1.51541 0.87376 C 0.27678 1.16682 -1.2574 H 1.34678 1.16695 -1.25732 H -0.07975 0.66232 -2.13106 H -0.08001 2.17558 -1.25749 P -0.23656 0.44086 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4713 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0011 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0011 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9989 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9878 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9877 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0122 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9878 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0122 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9878 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0122 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9878 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9878 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9905 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9905 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0095 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0095 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9905 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9905 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9905 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0095 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9905 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 -1.776559 0.440879 0.000000 2 1 0 -2.133213 1.449689 0.000020 3 1 0 -2.133232 -0.063503 -0.873661 4 1 0 -2.133232 -0.063536 0.873642 5 6 0 0.276783 1.166816 1.257405 6 1 0 -0.081486 0.663548 2.131055 7 1 0 1.346781 1.165110 1.258383 8 1 0 -0.078273 2.176190 1.256428 9 6 0 0.276757 -1.011072 0.000000 10 1 0 -0.080092 -1.515532 -0.873544 11 1 0 1.346757 -1.011085 -0.000215 12 1 0 -0.079740 -1.515408 0.873759 13 6 0 0.276783 1.166816 -1.257405 14 1 0 1.346783 1.166948 -1.257321 15 1 0 -0.079753 0.662321 -2.131056 16 1 0 -0.080008 2.175578 -1.257489 17 15 0 -0.236559 0.440860 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732968 3.444314 2.732986 0.000000 6 H 2.732078 3.060868 3.710334 2.513842 1.070000 7 H 3.444313 3.711445 4.262111 3.710538 1.070000 8 H 2.733878 2.515779 3.711651 3.063618 1.070000 9 C 2.514810 3.444314 2.732986 2.732969 2.514809 10 H 2.732878 3.710924 2.514711 3.062080 3.444314 11 H 3.444314 4.262112 3.710948 3.711037 2.733076 12 H 2.733077 3.711061 3.062407 2.514908 2.732878 13 C 2.514809 2.732986 2.732968 3.444314 2.514810 14 H 3.444314 3.710960 3.711025 4.262112 2.732901 15 H 2.733054 3.062373 2.514883 3.711044 3.444314 16 H 2.732901 2.514735 3.062113 3.710941 2.733056 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733877 2.732077 3.444313 0.000000 10 H 3.711604 3.710380 4.262111 1.070000 0.000000 11 H 3.063753 2.513939 3.710604 1.070000 1.747303 12 H 2.515680 3.060731 3.711379 1.070000 1.747303 13 C 3.444314 2.733878 2.732079 2.514809 2.733076 14 H 3.711395 2.515705 3.060766 2.733054 3.062509 15 H 4.262111 3.711616 3.710370 2.732900 2.514833 16 H 3.710589 3.063721 2.513918 3.444314 3.711026 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732878 3.444314 0.000000 14 H 2.514785 3.710998 1.070000 0.000000 15 H 3.061976 3.710986 1.070000 1.747303 0.000000 16 H 3.710959 4.262112 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582436 1.425611 -0.001607 2 1 0 -0.216540 2.137321 0.000578 3 1 0 1.186659 1.565022 0.870391 4 1 0 1.181869 1.565010 -0.876906 5 6 0 -0.869651 -0.200640 -1.255010 6 1 0 -0.270676 -0.059329 -2.130316 7 1 0 -1.272765 -1.191800 -1.254877 8 1 0 -1.669750 0.509805 -1.251826 9 6 0 1.149928 -1.024332 -0.003173 10 1 0 1.754290 -0.884787 0.868707 11 1 0 0.745248 -2.014853 -0.001841 12 1 0 1.749221 -0.885066 -0.878588 13 6 0 -0.862713 -0.200640 1.259790 14 1 0 -1.267527 -1.191106 1.260823 15 1 0 -0.258436 -0.061397 2.131777 16 1 0 -1.661592 0.511180 1.262078 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684108 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471196086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 9.51D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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 canonical form, NReq=48791934. 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) = -500.625352083 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26878 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92660 -4.92660 -4.92660 -1.09643 Alpha occ. eigenvalues -- -0.93470 -0.93470 -0.93468 -0.73056 -0.68490 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63862 -0.63861 -0.58715 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55762 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07836 -0.07835 -0.07835 -0.04976 Alpha virt. eigenvalues -- -0.04975 -0.03226 -0.03225 -0.03225 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04891 0.04891 Alpha virt. eigenvalues -- 0.14086 0.21230 0.21230 0.21231 0.27820 Alpha virt. eigenvalues -- 0.27821 0.34496 0.42844 0.42845 0.42846 Alpha virt. eigenvalues -- 0.49730 0.49730 0.49731 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63199 0.63200 0.63201 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69103 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79609 Alpha virt. eigenvalues -- 0.79610 1.08406 1.08407 1.08408 1.15482 Alpha virt. eigenvalues -- 1.23949 1.23950 1.23955 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25956 1.41669 1.41670 1.64621 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89004 1.89005 1.89005 1.93952 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16299 Alpha virt. eigenvalues -- 2.16299 2.16300 2.19406 2.19407 2.19407 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35813 2.35814 Alpha virt. eigenvalues -- 2.50144 2.50144 2.50146 2.52014 2.68216 Alpha virt. eigenvalues -- 2.68216 2.69661 2.69662 2.69662 2.77095 Alpha virt. eigenvalues -- 2.77095 2.77095 3.00675 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26424 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36259 3.36259 3.45618 Alpha virt. eigenvalues -- 4.37817 4.37818 4.37819 4.39349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121817 0.380884 0.380898 0.380907 -0.075331 -0.007339 2 H 0.380884 0.474688 -0.010419 -0.010419 -0.007330 -0.000403 3 H 0.380898 -0.010419 0.474699 -0.010420 0.005104 0.000109 4 H 0.380907 -0.010419 -0.010420 0.474706 -0.007339 0.000905 5 C -0.075331 -0.007330 0.005104 -0.007339 5.121843 0.380904 6 H -0.007339 -0.000403 0.000109 0.000905 0.380904 0.474699 7 H 0.005104 0.000108 -0.000137 0.000108 0.380895 -0.010418 8 H -0.007333 0.000899 0.000107 -0.000399 0.380884 -0.010418 9 C -0.075316 0.005104 -0.007340 -0.007332 -0.075272 -0.007330 10 H -0.007333 0.000108 0.000902 -0.000402 0.005104 0.000107 11 H 0.005104 -0.000137 0.000108 0.000108 -0.007342 -0.000398 12 H -0.007337 0.000108 -0.000401 0.000902 -0.007334 0.000899 13 C -0.075331 -0.007338 -0.007329 0.005105 -0.075335 0.005105 14 H 0.005104 0.000108 0.000108 -0.000137 -0.007328 0.000108 15 H -0.007337 -0.000401 0.000902 0.000108 0.005105 -0.000137 16 H -0.007338 0.000902 -0.000402 0.000108 -0.007343 0.000108 17 P 0.422757 -0.024364 -0.024381 -0.024395 0.422748 -0.024402 7 8 9 10 11 12 1 C 0.005104 -0.007333 -0.075316 -0.007333 0.005104 -0.007337 2 H 0.000108 0.000899 0.005104 0.000108 -0.000137 0.000108 3 H -0.000137 0.000107 -0.007340 0.000902 0.000108 -0.000401 4 H 0.000108 -0.000399 -0.007332 -0.000402 0.000108 0.000902 5 C 0.380895 0.380884 -0.075272 0.005104 -0.007342 -0.007334 6 H -0.010418 -0.010418 -0.007330 0.000107 -0.000398 0.000899 7 H 0.474703 -0.010421 -0.007342 0.000109 0.000904 -0.000404 8 H -0.010421 0.474671 0.005103 -0.000137 0.000108 0.000108 9 C -0.007342 0.005103 5.121621 0.380903 0.380918 0.380892 10 H 0.000109 -0.000137 0.380903 0.474749 -0.010423 -0.010431 11 H 0.000904 0.000108 0.380918 -0.010423 0.474733 -0.010423 12 H -0.000404 0.000108 0.380892 -0.010431 -0.010423 0.474746 13 C -0.007326 -0.007344 -0.075276 -0.007344 -0.007336 0.005104 14 H 0.000899 -0.000404 -0.007337 -0.000401 0.000901 0.000108 15 H 0.000107 0.000109 -0.007331 0.000902 -0.000402 0.000108 16 H -0.000399 0.000905 0.005104 0.000108 0.000108 -0.000137 17 P -0.024392 -0.024341 0.422708 -0.024378 -0.024403 -0.024368 13 14 15 16 17 1 C -0.075331 0.005104 -0.007337 -0.007338 0.422757 2 H -0.007338 0.000108 -0.000401 0.000902 -0.024364 3 H -0.007329 0.000108 0.000902 -0.000402 -0.024381 4 H 0.005105 -0.000137 0.000108 0.000108 -0.024395 5 C -0.075335 -0.007328 0.005105 -0.007343 0.422748 6 H 0.005105 0.000108 -0.000137 0.000108 -0.024402 7 H -0.007326 0.000899 0.000107 -0.000399 -0.024392 8 H -0.007344 -0.000404 0.000109 0.000905 -0.024341 9 C -0.075276 -0.007337 -0.007331 0.005104 0.422708 10 H -0.007344 -0.000401 0.000902 0.000108 -0.024378 11 H -0.007336 0.000901 -0.000402 0.000108 -0.024403 12 H 0.005104 0.000108 0.000108 -0.000137 -0.024368 13 C 5.121858 0.380886 0.380901 0.380894 0.422749 14 H 0.380886 0.474695 -0.010418 -0.010420 -0.024380 15 H 0.380901 -0.010418 0.474695 -0.010418 -0.024399 16 H 0.380894 -0.010420 -0.010418 0.474673 -0.024356 17 P 0.422749 -0.024380 -0.024399 -0.024356 13.245945 Mulliken charges: 1 1 C -0.432583 2 H 0.197903 3 H 0.197891 4 H 0.197886 5 C -0.432633 6 H 0.197903 7 H 0.197900 8 H 0.197903 9 C -0.432478 10 H 0.197855 11 H 0.197871 12 H 0.197860 13 C -0.432643 14 H 0.197907 15 H 0.197906 16 H 0.197901 17 P 0.355653 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161096 5 C 0.161073 9 C 0.161107 13 C 0.161071 17 P 0.355653 Electronic spatial extent (au): = 472.0873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8598 YY= -31.8599 ZZ= -31.8597 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0001 ZZ= 0.0001 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1778 YYY= -0.7582 ZZZ= -0.0099 XYY= -0.9679 XXY= 0.4924 XXZ= 0.0081 XZZ= 1.1440 YZZ= 0.2671 YYZ= 0.0019 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.9296 YYYY= -186.0355 ZZZZ= -186.6560 XXXY= -2.6735 XXXZ= 0.0307 YYYX= 1.2259 YYYZ= 0.0035 ZZZX= -0.0141 ZZZY= -0.0198 XXYY= -60.9883 XXZZ= -60.3665 YYZZ= -66.2605 XXYZ= 0.0162 YYXZ= -0.0167 ZZXY= 1.4485 N-N= 3.004471196086D+02 E-N=-1.770961491803D+03 KE= 5.008178031013D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.194290060 -0.000044217 -0.000004304 2 1 -0.014665424 0.012972368 0.000003550 3 1 -0.014661579 -0.006443733 -0.011243528 4 1 -0.014659503 -0.006450778 0.011240964 5 6 0.064737126 0.091625955 0.158588736 6 1 -0.001235755 -0.001768807 0.019493312 7 1 0.017149131 0.004767238 0.008247121 8 1 -0.001238382 0.017722680 0.008279862 9 6 0.064747840 -0.183401199 -0.000001192 10 1 -0.001240197 -0.015851993 -0.011234004 11 1 0.017093030 -0.009489307 -0.000003537 12 1 -0.001238026 -0.015850034 0.011238827 13 6 0.064742057 0.091616045 -0.158578376 14 1 0.017151179 0.004779736 -0.008241499 15 1 -0.001226084 -0.001775970 -0.019495691 16 1 -0.001245979 0.017722706 -0.008295521 17 15 0.000080626 -0.000130692 0.000005280 ------------------------------------------------------------------- Cartesian Forces: Max 0.194290060 RMS 0.055243296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238331783 RMS 0.053287630 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60691454D-01 EMin= 4.60355380D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07364162 RMS(Int)= 0.00007473 Iteration 2 RMS(Cart)= 0.00005990 RMS(Int)= 0.00004430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R2 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R3 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R4 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R5 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R6 2.02201 0.01715 0.00000 0.01493 0.01493 2.03694 R7 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R8 2.91018 0.23833 0.00000 0.14454 0.14454 3.05472 R9 2.02201 0.01706 0.00000 0.01485 0.01485 2.03686 R10 2.02201 0.01709 0.00000 0.01489 0.01489 2.03689 R11 2.02201 0.01706 0.00000 0.01486 0.01486 2.03686 R12 2.91018 0.23820 0.00000 0.14447 0.14447 3.05464 R13 2.02201 0.01715 0.00000 0.01494 0.01494 2.03694 R14 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R15 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R16 2.91018 0.23833 0.00000 0.14454 0.14454 3.05472 A1 1.91063 -0.00962 0.00000 -0.01260 -0.01269 1.89795 A2 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A3 1.91063 0.00960 0.00000 0.01258 0.01249 1.92313 A4 1.91063 -0.00959 0.00000 -0.01256 -0.01264 1.89800 A5 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A6 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A7 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A8 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A9 1.91063 0.00957 0.00000 0.01254 0.01246 1.92309 A10 1.91063 -0.00963 0.00000 -0.01261 -0.01270 1.89794 A11 1.91063 0.00964 0.00000 0.01263 0.01255 1.92318 A12 1.91063 0.00966 0.00000 0.01266 0.01258 1.92321 A13 1.91063 -0.00955 0.00000 -0.01251 -0.01259 1.89804 A14 1.91063 -0.00947 0.00000 -0.01240 -0.01248 1.89815 A15 1.91063 0.00947 0.00000 0.01240 0.01232 1.92295 A16 1.91063 -0.00955 0.00000 -0.01251 -0.01259 1.89804 A17 1.91063 0.00964 0.00000 0.01263 0.01255 1.92318 A18 1.91063 0.00946 0.00000 0.01240 0.01232 1.92295 A19 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A20 1.91063 -0.00964 0.00000 -0.01262 -0.01270 1.89793 A21 1.91063 0.00964 0.00000 0.01263 0.01255 1.92318 A22 1.91063 -0.00963 0.00000 -0.01263 -0.01271 1.89793 A23 1.91063 0.00957 0.00000 0.01254 0.01246 1.92309 A24 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A25 1.91063 -0.00002 0.00000 -0.00003 -0.00003 1.91060 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A27 1.91063 -0.00002 0.00000 -0.00003 -0.00003 1.91061 A28 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A29 1.91063 0.00004 0.00000 0.00006 0.00006 1.91069 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04718 0.00001 0.00000 0.00001 0.00001 1.04719 D2 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D3 -1.04722 -0.00002 0.00000 -0.00002 -0.00002 -1.04724 D4 3.14157 -0.00001 0.00000 -0.00001 -0.00001 3.14156 D5 -1.04722 -0.00002 0.00000 -0.00002 -0.00003 -1.04724 D6 1.04718 -0.00003 0.00000 -0.00005 -0.00005 1.04713 D7 -1.04722 0.00002 0.00000 0.00004 0.00004 -1.04718 D8 1.04718 0.00001 0.00000 0.00002 0.00002 1.04720 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D10 1.04526 0.00003 0.00000 0.00004 0.00004 1.04530 D11 -1.04914 0.00004 0.00000 0.00007 0.00007 -1.04906 D12 3.13965 0.00001 0.00000 0.00003 0.00003 3.13968 D13 3.13965 0.00001 0.00000 0.00003 0.00003 3.13968 D14 1.04526 0.00003 0.00000 0.00006 0.00006 1.04532 D15 -1.04914 0.00000 0.00000 0.00001 0.00001 -1.04913 D16 -1.04914 0.00004 0.00000 0.00006 0.00007 -1.04907 D17 3.13965 0.00005 0.00000 0.00010 0.00010 3.13975 D18 1.04526 0.00003 0.00000 0.00005 0.00005 1.04531 D19 1.04698 0.00000 0.00000 0.00000 0.00000 1.04698 D20 3.14138 -0.00003 0.00000 -0.00005 -0.00005 3.14133 D21 -1.04741 0.00002 0.00000 0.00004 0.00004 -1.04737 D22 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D23 -1.04741 -0.00003 0.00000 -0.00004 -0.00004 -1.04745 D24 1.04698 0.00003 0.00000 0.00004 0.00004 1.04703 D25 -1.04741 0.00000 0.00000 0.00000 0.00000 -1.04741 D26 1.04698 -0.00003 0.00000 -0.00004 -0.00004 1.04694 D27 3.14138 0.00003 0.00000 0.00004 0.00004 3.14142 D28 3.14143 0.00000 0.00000 -0.00001 -0.00001 3.14142 D29 1.04703 0.00001 0.00000 0.00001 0.00001 1.04704 D30 -1.04736 -0.00002 0.00000 -0.00004 -0.00004 -1.04740 D31 -1.04736 -0.00002 0.00000 -0.00003 -0.00003 -1.04739 D32 3.14143 0.00000 0.00000 -0.00001 -0.00001 3.14142 D33 1.04703 -0.00004 0.00000 -0.00006 -0.00006 1.04697 D34 1.04703 -0.00003 0.00000 -0.00005 -0.00005 1.04698 D35 -1.04736 -0.00002 0.00000 -0.00003 -0.00003 -1.04739 D36 3.14143 -0.00005 0.00000 -0.00008 -0.00008 3.14134 Item Value Threshold Converged? Maximum Force 0.238332 0.000450 NO RMS Force 0.053288 0.000300 NO Maximum Displacement 0.173372 0.001800 NO RMS Displacement 0.073648 0.001200 NO Predicted change in Energy=-1.158260D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852990 0.440855 0.000004 2 1 0 -2.224945 1.452532 0.000028 3 1 0 -2.224976 -0.064933 -0.876145 4 1 0 -2.224970 -0.064974 0.876131 5 6 0 0.302266 1.202845 1.319888 6 1 0 -0.052263 0.704795 2.207661 7 1 0 1.380082 1.207944 1.332600 8 1 0 -0.049074 2.221811 1.330687 9 6 0 0.302267 -1.083170 -0.000003 10 1 0 -0.050923 -1.602359 -0.876064 11 1 0 1.380060 -1.096713 -0.000219 12 1 0 -0.050572 -1.602236 0.876274 13 6 0 0.302273 1.202843 -1.319885 14 1 0 1.380091 1.209766 -1.331536 15 1 0 -0.050530 0.703567 -2.207659 16 1 0 -0.050782 2.221205 -1.331762 17 15 0 -0.236518 0.440843 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077888 0.000000 3 H 1.077883 1.752250 0.000000 4 H 1.077883 1.752251 1.752276 0.000000 5 C 2.639669 2.862023 3.580053 2.862029 0.000000 6 H 2.861124 3.186425 3.850068 2.661986 1.077909 7 H 3.580082 3.851207 4.415338 3.850335 1.077902 8 H 2.862977 2.663993 3.851474 3.189127 1.077891 9 C 2.639656 3.580026 2.862060 2.862038 2.639693 10 H 2.861759 3.850490 2.662741 3.187510 3.579961 11 H 3.580045 4.415282 3.850727 3.850806 2.862218 12 H 2.861953 3.850625 3.187837 2.662926 2.861777 13 C 2.639676 2.862053 2.862018 3.580056 2.639773 14 H 3.580089 3.850752 3.850812 4.415339 2.862133 15 H 2.862106 3.187933 2.663032 3.850793 3.580130 16 H 2.862027 2.662989 3.187653 3.850779 2.862332 17 P 1.616472 2.231000 2.231011 2.231008 1.616489 6 7 8 9 10 6 H 0.000000 7 H 1.752285 0.000000 8 H 1.752265 1.752261 0.000000 9 C 2.862917 2.861244 3.580094 0.000000 10 H 3.851276 3.850166 4.415205 1.077861 0.000000 11 H 3.189313 2.662302 3.850499 1.077877 1.752282 12 H 2.663641 3.186238 3.850951 1.077862 1.752338 13 C 3.580130 2.863106 2.861341 2.639686 2.861972 14 H 3.851305 2.664137 3.186563 2.862208 3.187994 15 H 4.415321 3.851556 3.850320 2.861929 2.662789 16 H 3.850587 3.189498 2.662450 3.580100 3.850624 17 P 2.231005 2.231066 2.231077 1.616448 2.230832 11 12 13 14 15 11 H 0.000000 12 H 1.752284 0.000000 13 C 2.862009 3.579955 0.000000 14 H 2.663128 3.850789 1.077904 0.000000 15 H 3.187536 3.850632 1.077910 1.752286 0.000000 16 H 3.850830 4.415214 1.077892 1.752258 1.752261 17 P 2.231009 2.230829 1.616490 2.231067 2.231004 16 17 16 H 0.000000 17 P 2.231094 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061748 1.578135 0.344353 2 1 0 -0.090234 1.725091 1.411797 3 1 0 0.806590 2.079447 -0.051254 4 1 0 -0.944232 2.019327 -0.089701 5 6 0 -1.308947 -0.734155 0.600609 6 1 0 -2.202510 -0.312061 0.170180 7 1 0 -1.280550 -1.787951 0.375707 8 1 0 -1.347514 -0.609252 1.670544 9 6 0 0.042057 -0.200375 -1.603443 10 1 0 0.911215 0.285447 -2.016148 11 1 0 0.083634 -1.249722 -1.846267 12 1 0 -0.839658 0.224954 -2.054508 13 6 0 1.328638 -0.643588 0.658462 14 1 0 1.381353 -1.696940 0.435875 15 1 0 2.209233 -0.161997 0.265383 16 1 0 1.312671 -0.516104 1.728669 17 15 0 0.000000 -0.000023 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0841420 4.0839328 4.0839174 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4800313845 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.41D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Pionic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.679798 -0.196344 -0.670339 -0.223540 Ang= -94.34 deg. 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 canonical form, NReq=48791934. 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) = -500.737359087 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.111757516 0.000007506 0.000005002 2 1 -0.008804288 0.008945279 0.000010666 3 1 -0.008899073 -0.004499740 -0.007795694 4 1 -0.008853430 -0.004499391 0.007747184 5 6 0.037260338 0.052647385 0.091250987 6 1 -0.001266720 -0.001765898 0.012425114 7 1 0.011394132 0.002709313 0.004679207 8 1 -0.001297712 0.011674268 0.004650998 9 6 0.037280884 -0.105325043 -0.000020813 10 1 -0.001279768 -0.009924211 -0.007754072 11 1 0.011468938 -0.005409687 0.000001565 12 1 -0.001234646 -0.009940612 0.007799278 13 6 0.037332452 0.052699394 -0.091300249 14 1 0.011392673 0.002664675 -0.004646831 15 1 -0.001266448 -0.001769450 -0.012411322 16 1 -0.001341704 0.011663457 -0.004687179 17 15 -0.000128112 0.000122756 0.000046159 ------------------------------------------------------------------- Cartesian Forces: Max 0.111757516 RMS 0.031894421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138542241 RMS 0.031018120 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10800294 RMS(Int)= 0.01971189 Iteration 2 RMS(Cart)= 0.03939480 RMS(Int)= 0.00024810 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01144 0.02981 0.00000 0.02981 2.06673 R2 2.03690 0.01151 0.02979 0.00000 0.02979 2.06670 R3 2.03690 0.01146 0.02979 0.00000 0.02979 2.06670 R4 3.05469 0.13831 0.28902 0.00000 0.28902 3.34371 R5 2.03695 0.01147 0.02989 0.00000 0.02989 2.06684 R6 2.03694 0.01147 0.02987 0.00000 0.02987 2.06681 R7 2.03692 0.01150 0.02982 0.00000 0.02982 2.06674 R8 3.05472 0.13840 0.28909 0.00000 0.28909 3.34381 R9 2.03686 0.01151 0.02971 0.00000 0.02971 2.06657 R10 2.03689 0.01153 0.02977 0.00000 0.02977 2.06667 R11 2.03686 0.01153 0.02971 0.00000 0.02971 2.06658 R12 3.05464 0.13854 0.28893 0.00000 0.28893 3.34358 R13 2.03694 0.01146 0.02987 0.00000 0.02987 2.06681 R14 2.03695 0.01145 0.02989 0.00000 0.02989 2.06685 R15 2.03692 0.01151 0.02983 0.00000 0.02983 2.06675 R16 3.05472 0.13844 0.28909 0.00000 0.28909 3.34381 A1 1.89795 -0.00530 -0.02537 0.00000 -0.02581 1.87213 A2 1.89795 -0.00529 -0.02537 0.00000 -0.02581 1.87214 A3 1.92313 0.00509 0.02499 0.00000 0.02451 1.94764 A4 1.89800 -0.00533 -0.02527 0.00000 -0.02572 1.87228 A5 1.92315 0.00524 0.02503 0.00000 0.02455 1.94770 A6 1.92314 0.00519 0.02502 0.00000 0.02454 1.94768 A7 1.89795 -0.00535 -0.02536 0.00000 -0.02581 1.87215 A8 1.89793 -0.00534 -0.02540 0.00000 -0.02584 1.87210 A9 1.92309 0.00522 0.02492 0.00000 0.02444 1.94753 A10 1.89794 -0.00533 -0.02539 0.00000 -0.02584 1.87210 A11 1.92318 0.00523 0.02510 0.00000 0.02462 1.94780 A12 1.92321 0.00517 0.02515 0.00000 0.02467 1.94788 A13 1.89804 -0.00536 -0.02518 0.00000 -0.02562 1.87242 A14 1.89815 -0.00540 -0.02497 0.00000 -0.02540 1.87275 A15 1.92295 0.00523 0.02464 0.00000 0.02418 1.94713 A16 1.89804 -0.00539 -0.02518 0.00000 -0.02562 1.87243 A17 1.92318 0.00523 0.02509 0.00000 0.02462 1.94780 A18 1.92295 0.00527 0.02463 0.00000 0.02416 1.94711 A19 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A20 1.89793 -0.00529 -0.02541 0.00000 -0.02586 1.87207 A21 1.92318 0.00516 0.02509 0.00000 0.02462 1.94780 A22 1.89793 -0.00535 -0.02541 0.00000 -0.02586 1.87207 A23 1.92309 0.00521 0.02491 0.00000 0.02444 1.94753 A24 1.92323 0.00519 0.02519 0.00000 0.02471 1.94794 A25 1.91060 -0.00002 -0.00007 0.00000 -0.00007 1.91053 A26 1.91062 0.00003 -0.00003 0.00000 -0.00003 1.91059 A27 1.91061 -0.00001 -0.00006 0.00000 -0.00006 1.91055 A28 1.91064 0.00000 0.00002 0.00000 0.00002 1.91067 A29 1.91069 0.00001 0.00012 0.00000 0.00012 1.91082 A30 1.91064 -0.00001 0.00001 0.00000 0.00001 1.91064 D1 1.04719 -0.00002 0.00003 0.00000 0.00003 1.04722 D2 3.14157 -0.00001 0.00000 0.00000 0.00000 3.14157 D3 -1.04724 -0.00001 -0.00005 0.00000 -0.00005 -1.04729 D4 3.14156 -0.00002 -0.00002 0.00000 -0.00002 3.14154 D5 -1.04724 -0.00001 -0.00005 0.00000 -0.00005 -1.04729 D6 1.04713 -0.00002 -0.00009 0.00000 -0.00009 1.04704 D7 -1.04718 0.00000 0.00007 0.00000 0.00007 -1.04710 D8 1.04720 0.00001 0.00004 0.00000 0.00005 1.04725 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D10 1.04530 0.00002 0.00009 0.00000 0.00009 1.04539 D11 -1.04906 -0.00001 0.00015 0.00000 0.00015 -1.04891 D12 3.13968 0.00000 0.00005 0.00000 0.00005 3.13973 D13 3.13968 0.00003 0.00005 0.00000 0.00005 3.13973 D14 1.04532 0.00000 0.00011 0.00000 0.00011 1.04543 D15 -1.04913 0.00001 0.00002 0.00000 0.00001 -1.04911 D16 -1.04907 0.00003 0.00013 0.00000 0.00013 -1.04894 D17 3.13975 0.00000 0.00019 0.00000 0.00019 3.13994 D18 1.04531 0.00001 0.00009 0.00000 0.00009 1.04540 D19 1.04698 -0.00002 -0.00001 0.00000 -0.00001 1.04697 D20 3.14133 -0.00002 -0.00009 0.00000 -0.00009 3.14124 D21 -1.04737 -0.00001 0.00008 0.00000 0.00007 -1.04730 D22 3.14138 -0.00001 0.00000 0.00000 0.00000 3.14138 D23 -1.04745 -0.00001 -0.00008 0.00000 -0.00008 -1.04754 D24 1.04703 0.00000 0.00008 0.00000 0.00008 1.04711 D25 -1.04741 -0.00001 0.00001 0.00000 0.00001 -1.04740 D26 1.04694 -0.00001 -0.00008 0.00000 -0.00008 1.04687 D27 3.14142 0.00000 0.00009 0.00000 0.00009 3.14152 D28 3.14142 -0.00001 -0.00002 0.00000 -0.00002 3.14140 D29 1.04704 0.00001 0.00003 0.00000 0.00003 1.04707 D30 -1.04740 0.00001 -0.00008 0.00000 -0.00008 -1.04748 D31 -1.04739 -0.00001 -0.00006 0.00000 -0.00006 -1.04746 D32 3.14142 0.00001 -0.00002 0.00000 -0.00002 3.14140 D33 1.04697 0.00001 -0.00013 0.00000 -0.00013 1.04684 D34 1.04698 -0.00003 -0.00010 0.00000 -0.00010 1.04688 D35 -1.04739 -0.00001 -0.00006 0.00000 -0.00006 -1.04745 D36 3.14134 -0.00001 -0.00016 0.00000 -0.00017 3.14118 Item Value Threshold Converged? Maximum Force 0.138542 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346523 0.001800 NO RMS Displacement 0.147219 0.001200 NO Predicted change in Energy=-4.725123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005840 0.440809 0.000012 2 1 0 -2.408294 1.457733 0.000047 3 1 0 -2.408348 -0.067544 -0.880688 4 1 0 -2.408327 -0.067601 0.880688 5 6 0 0.353228 1.274905 1.444862 6 1 0 0.006371 0.787563 2.360517 7 1 0 1.446174 1.293645 1.481099 8 1 0 0.009510 2.312591 1.479272 9 6 0 0.353294 -1.227361 -0.000011 10 1 0 0.007609 -1.775836 -0.880692 11 1 0 1.446170 -1.268037 -0.000229 12 1 0 0.007957 -1.775712 0.880888 13 6 0 0.353249 1.274896 -1.444853 14 1 0 1.446201 1.295430 -1.480033 15 1 0 0.008105 0.786333 -2.360508 16 1 0 0.007860 2.311992 -1.480374 17 15 0 -0.236425 0.440814 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093665 0.000000 3 H 1.093648 1.761296 0.000000 4 H 1.093649 1.761299 1.761375 0.000000 5 C 2.889379 3.122006 3.851838 3.121987 0.000000 6 H 3.121093 3.442609 4.131281 2.958373 1.093726 7 H 3.851929 4.132477 4.721040 4.131667 1.093707 8 H 3.123046 2.960518 4.132855 3.445222 1.093672 9 C 2.889344 3.851766 3.122089 3.122055 2.889463 10 H 3.121399 4.131375 2.958904 3.443439 3.851581 11 H 3.851822 4.720881 4.132034 4.132095 3.122397 12 H 3.121585 4.131504 3.443766 2.959067 3.121466 13 C 2.889401 3.122065 3.121994 3.851849 2.889715 14 H 3.851947 4.132083 4.132126 4.721043 3.122502 15 H 3.122085 3.444123 2.959429 4.132033 3.852098 16 H 3.122155 2.959595 3.443817 4.132195 3.122792 17 P 1.769416 2.398154 2.398187 2.398177 1.769466 6 7 8 9 10 6 H 0.000000 7 H 1.761399 0.000000 8 H 1.761338 1.761323 0.000000 9 C 3.122878 3.121466 3.851977 0.000000 10 H 4.132367 4.131494 4.720664 1.093582 0.000000 11 H 3.445524 2.959147 4.132047 1.093632 1.761401 12 H 2.959677 3.442336 4.131863 1.093586 1.761581 13 C 3.852098 3.123465 3.121774 2.889439 3.121652 14 H 4.132900 2.961132 3.443280 3.122401 3.444043 15 H 4.721026 4.133202 4.131994 3.121869 2.958811 16 H 4.132351 3.446172 2.959646 3.851989 4.131580 17 P 2.398167 2.398354 2.398388 1.769344 2.397648 11 12 13 14 15 11 H 0.000000 12 H 1.761408 0.000000 13 C 3.122166 3.851559 0.000000 14 H 2.959930 4.132119 1.093711 0.000000 15 H 3.443746 4.131674 1.093729 1.761402 0.000000 16 H 4.132333 4.720687 1.093675 1.761313 1.761327 17 P 2.398186 2.397638 1.769469 2.398355 2.398166 16 17 16 H 0.000000 17 P 2.398437 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068995 1.736775 0.330751 2 1 0 -0.101713 1.940942 1.404692 3 1 0 0.803712 2.258267 -0.072357 4 1 0 -0.956076 2.196314 -0.114197 5 6 0 -1.434502 -0.786251 0.674613 6 1 0 -2.354714 -0.386503 0.239127 7 1 0 -1.428406 -1.863875 0.487835 8 1 0 -1.499621 -0.644846 1.757147 9 6 0 0.050883 -0.265821 -1.748563 10 1 0 0.926457 0.207424 -2.201697 11 1 0 0.094391 -1.330940 -1.992814 12 1 0 -0.833526 0.145109 -2.243425 13 6 0 1.452613 -0.684646 0.743143 14 1 0 1.530031 -1.760101 0.559820 15 1 0 2.362150 -0.221948 0.349576 16 1 0 1.457306 -0.539030 1.827070 17 15 0 0.000001 -0.000077 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4487086 3.4481813 3.4481627 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4186925552 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.81D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Pionic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.013269 0.001363 -0.000125 Ang= 1.53 deg. 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 canonical form, NReq=48791934. 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) = -500.822954006 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.025313383 0.000031977 0.000010730 2 1 0.002227522 0.001402185 -0.000016372 3 1 0.002155323 -0.000717742 -0.001222269 4 1 0.002188214 -0.000720232 0.001199589 5 6 0.008435311 0.011904132 0.020673176 6 1 -0.001381980 -0.001927813 -0.000996383 7 1 0.000577054 -0.001283733 -0.002178175 8 1 -0.001384442 0.000130057 -0.002191824 9 6 0.008469168 -0.023772793 -0.000006462 10 1 -0.001378718 0.001720588 -0.001211446 11 1 0.000609981 0.002556600 -0.000001492 12 1 -0.001379864 0.001715433 0.001228707 13 6 0.008471410 0.011913036 -0.020691006 14 1 0.000570968 -0.001285407 0.002194332 15 1 -0.001353287 -0.001943108 0.001009527 16 1 -0.001436671 0.000138436 0.002188913 17 15 -0.000076608 0.000138384 0.000010457 ------------------------------------------------------------------- Cartesian Forces: Max 0.025313383 RMS 0.007194784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018870162 RMS 0.004369598 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08282 Eigenvalues --- 0.08283 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08285 0.08288 0.08311 0.08312 0.08313 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16258 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37565 0.41182 0.64821 0.64821 0.64821 RFO step: Lambda=-1.76739658D-03 EMin= 4.60355343D-02 Quartic linear search produced a step of 0.22267. Iteration 1 RMS(Cart)= 0.02484813 RMS(Int)= 0.00014142 Iteration 2 RMS(Cart)= 0.00013435 RMS(Int)= 0.00008794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00049 0.00664 -0.00192 0.00471 2.07144 R2 2.06670 0.00052 0.00663 -0.00186 0.00477 2.07147 R3 2.06670 0.00050 0.00663 -0.00191 0.00472 2.07142 R4 3.34371 0.01874 0.06436 0.00855 0.07290 3.41662 R5 2.06684 0.00046 0.00666 -0.00201 0.00464 2.07149 R6 2.06681 0.00049 0.00665 -0.00194 0.00471 2.07152 R7 2.06674 0.00049 0.00664 -0.00196 0.00468 2.07142 R8 3.34381 0.01874 0.06437 0.00852 0.07289 3.41670 R9 2.06657 0.00055 0.00662 -0.00176 0.00485 2.07142 R10 2.06667 0.00051 0.00663 -0.00190 0.00473 2.07139 R11 2.06658 0.00057 0.00662 -0.00173 0.00488 2.07146 R12 3.34358 0.01887 0.06434 0.00871 0.07304 3.41662 R13 2.06681 0.00048 0.00665 -0.00197 0.00468 2.07150 R14 2.06685 0.00045 0.00666 -0.00204 0.00461 2.07146 R15 2.06675 0.00051 0.00664 -0.00188 0.00476 2.07151 R16 3.34381 0.01873 0.06437 0.00850 0.07287 3.41668 A1 1.87213 0.00263 -0.00575 0.02132 0.01541 1.88755 A2 1.87214 0.00266 -0.00575 0.02152 0.01561 1.88775 A3 1.94764 -0.00251 0.00546 -0.02023 -0.01494 1.93270 A4 1.87228 0.00260 -0.00573 0.02121 0.01532 1.88760 A5 1.94770 -0.00240 0.00547 -0.01955 -0.01425 1.93345 A6 1.94768 -0.00244 0.00546 -0.01981 -0.01451 1.93317 A7 1.87215 0.00261 -0.00575 0.02123 0.01533 1.88747 A8 1.87210 0.00261 -0.00575 0.02126 0.01535 1.88744 A9 1.94753 -0.00242 0.00544 -0.01972 -0.01445 1.93308 A10 1.87210 0.00263 -0.00575 0.02140 0.01548 1.88758 A11 1.94780 -0.00245 0.00548 -0.01996 -0.01465 1.93315 A12 1.94788 -0.00244 0.00549 -0.01973 -0.01441 1.93347 A13 1.87242 0.00260 -0.00571 0.02119 0.01533 1.88775 A14 1.87275 0.00251 -0.00565 0.02073 0.01493 1.88769 A15 1.94713 -0.00233 0.00538 -0.01913 -0.01391 1.93322 A16 1.87243 0.00260 -0.00570 0.02125 0.01539 1.88781 A17 1.94780 -0.00252 0.00548 -0.02051 -0.01520 1.93260 A18 1.94711 -0.00233 0.00538 -0.01916 -0.01394 1.93317 A19 1.87214 0.00262 -0.00575 0.02121 0.01531 1.88745 A20 1.87207 0.00266 -0.00576 0.02158 0.01567 1.88774 A21 1.94780 -0.00246 0.00548 -0.01988 -0.01457 1.93323 A22 1.87207 0.00262 -0.00576 0.02132 0.01540 1.88747 A23 1.94753 -0.00242 0.00544 -0.01976 -0.01449 1.93304 A24 1.94794 -0.00247 0.00550 -0.01999 -0.01465 1.93329 A25 1.91053 0.00000 -0.00002 0.00006 0.00004 1.91057 A26 1.91059 0.00006 -0.00001 0.00048 0.00047 1.91107 A27 1.91055 -0.00002 -0.00001 -0.00008 -0.00010 1.91045 A28 1.91067 -0.00003 0.00001 -0.00030 -0.00029 1.91037 A29 1.91082 0.00002 0.00003 0.00003 0.00006 1.91087 A30 1.91064 -0.00002 0.00000 -0.00018 -0.00018 1.91046 D1 1.04722 0.00001 0.00001 0.00008 0.00009 1.04731 D2 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14157 D3 -1.04729 0.00000 -0.00001 0.00006 0.00005 -1.04723 D4 3.14154 0.00000 0.00000 0.00002 0.00001 3.14155 D5 -1.04729 -0.00001 -0.00001 -0.00003 -0.00004 -1.04733 D6 1.04704 -0.00001 -0.00002 -0.00001 -0.00003 1.04701 D7 -1.04710 0.00001 0.00002 0.00008 0.00010 -1.04701 D8 1.04725 0.00000 0.00001 0.00004 0.00005 1.04729 D9 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14155 D10 1.04539 0.00002 0.00002 0.00005 0.00007 1.04546 D11 -1.04891 -0.00003 0.00003 -0.00038 -0.00035 -1.04926 D12 3.13973 0.00000 0.00001 0.00000 0.00001 3.13975 D13 3.13973 0.00001 0.00001 -0.00007 -0.00006 3.13967 D14 1.04543 -0.00004 0.00002 -0.00051 -0.00048 1.04495 D15 -1.04911 0.00000 0.00000 -0.00012 -0.00012 -1.04923 D16 -1.04894 0.00001 0.00003 -0.00001 0.00002 -1.04892 D17 3.13994 -0.00003 0.00004 -0.00044 -0.00040 3.13954 D18 1.04540 0.00000 0.00002 -0.00006 -0.00003 1.04537 D19 1.04697 0.00000 0.00000 0.00008 0.00007 1.04704 D20 3.14124 0.00001 -0.00002 0.00025 0.00023 3.14147 D21 -1.04730 0.00000 0.00002 0.00000 0.00001 -1.04729 D22 3.14138 -0.00001 0.00000 -0.00006 -0.00006 3.14132 D23 -1.04754 0.00000 -0.00002 0.00011 0.00010 -1.04744 D24 1.04711 -0.00001 0.00002 -0.00014 -0.00012 1.04699 D25 -1.04740 -0.00001 0.00000 -0.00014 -0.00014 -1.04753 D26 1.04687 0.00000 -0.00002 0.00003 0.00002 1.04689 D27 3.14152 -0.00001 0.00002 -0.00022 -0.00020 3.14132 D28 3.14140 -0.00001 0.00000 -0.00022 -0.00022 3.14118 D29 1.04707 -0.00001 0.00001 -0.00026 -0.00025 1.04682 D30 -1.04748 0.00003 -0.00002 0.00020 0.00019 -1.04730 D31 -1.04746 -0.00002 -0.00001 -0.00034 -0.00036 -1.04781 D32 3.14140 -0.00002 0.00000 -0.00038 -0.00038 3.14102 D33 1.04684 0.00002 -0.00003 0.00008 0.00005 1.04690 D34 1.04688 -0.00003 -0.00002 -0.00040 -0.00042 1.04645 D35 -1.04745 -0.00003 -0.00001 -0.00044 -0.00045 -1.04790 D36 3.14118 0.00002 -0.00004 0.00002 -0.00001 3.14116 Item Value Threshold Converged? Maximum Force 0.018870 0.000450 NO RMS Force 0.004370 0.000300 NO Maximum Displacement 0.073380 0.001800 NO RMS Displacement 0.024746 0.001200 NO Predicted change in Energy=-1.891450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044671 0.441155 -0.000079 2 1 0 -2.432559 1.466392 -0.000121 3 1 0 -2.433614 -0.071093 -0.887729 4 1 0 -2.433399 -0.071153 0.887600 5 6 0 0.366006 1.292870 1.476387 6 1 0 0.010676 0.793673 2.385321 7 1 0 1.461928 1.303315 1.498858 8 1 0 0.014139 2.330798 1.497240 9 6 0 0.366375 -1.263675 0.000037 10 1 0 0.012784 -1.801032 -0.887524 11 1 0 1.462249 -1.287503 -0.000195 12 1 0 0.013089 -1.800847 0.887856 13 6 0 0.365933 1.292935 -1.476370 14 1 0 1.461841 1.305556 -1.497727 15 1 0 0.012565 0.792317 -2.385272 16 1 0 0.011831 2.330131 -1.498281 17 15 0 -0.236676 0.440783 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096160 0.000000 3 H 1.096174 1.775305 0.000000 4 H 1.096149 1.775413 1.775329 0.000000 5 C 2.952412 3.168936 3.909899 3.169211 0.000000 6 H 3.168415 3.480270 4.175551 2.994093 1.096183 7 H 3.909779 4.176190 4.770749 4.175688 1.096202 8 H 3.170396 2.995934 4.177158 3.483026 1.096148 9 C 2.952895 3.909897 3.170223 3.169954 2.952208 10 H 3.169871 4.176511 2.996256 3.482435 3.909613 11 H 3.909827 4.770060 4.176735 4.176572 3.168654 12 H 3.170075 4.176667 3.482974 2.996188 3.168912 13 C 2.952284 3.168747 3.169312 3.909648 2.952758 14 H 3.909701 4.175529 4.176341 4.770535 3.169601 15 H 3.169335 3.481660 2.995314 4.176124 3.909973 16 H 3.168918 2.994256 3.481214 4.175852 3.170174 17 P 1.807995 2.423588 2.424173 2.423944 1.808037 6 7 8 9 10 6 H 0.000000 7 H 1.775298 0.000000 8 H 1.775233 1.775336 0.000000 9 C 3.169982 3.167987 3.909722 0.000000 10 H 4.176603 4.175142 4.770651 1.096149 0.000000 11 H 3.482678 2.993242 4.175097 1.096133 1.775391 12 H 2.995653 3.479695 4.176342 1.096169 1.775380 13 C 3.910004 3.170693 3.169113 2.952293 3.169241 14 H 4.176837 2.996586 3.480918 3.169273 3.481810 15 H 4.770594 4.177109 4.176221 3.168909 2.994781 16 H 4.176490 3.484247 2.995521 3.909745 4.176067 17 P 2.423937 2.424004 2.424210 1.807995 2.423976 11 12 13 14 15 11 H 0.000000 12 H 1.775449 0.000000 13 C 3.168543 3.909674 0.000000 14 H 2.994421 4.176078 1.096188 0.000000 15 H 3.480780 4.175867 1.096170 1.775260 0.000000 16 H 4.175554 4.770601 1.096196 1.775467 1.775282 17 P 2.423493 2.423959 1.808029 2.424041 2.423885 16 17 16 H 0.000000 17 P 2.424095 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211251 0.983526 -0.913597 2 1 0 1.862256 1.534706 -0.225150 3 1 0 1.841768 0.340967 -1.539027 4 1 0 0.710709 1.709109 -1.565155 5 6 0 -1.019020 1.092854 1.017898 6 1 0 -1.550470 1.821003 0.394219 7 1 0 -1.763417 0.517526 1.580509 8 1 0 -0.400610 1.644757 1.735193 9 6 0 -1.054236 -0.893592 -1.165751 10 1 0 -0.457035 -1.563644 -1.794977 11 1 0 -1.797216 -1.497764 -0.632398 12 1 0 -1.588095 -0.195430 -1.820848 13 6 0 0.861974 -1.182831 1.061469 14 1 0 0.146336 -1.791207 1.626596 15 1 0 1.486638 -1.857260 0.464368 16 1 0 1.508842 -0.662913 1.777634 17 15 0 0.000032 0.000028 -0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3258705 3.3256223 3.3245984 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1504018383 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 3.29D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Pionic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.836901 0.318695 -0.147864 0.419722 Ang= 66.37 deg. 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 canonical form, NReq=48791934. 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) = -500.826598940 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008214407 0.000022752 -0.000040128 2 1 0.002059235 -0.000898736 0.000083006 3 1 0.002141563 0.000411750 0.000808495 4 1 0.002022168 0.000478715 -0.000783506 5 6 0.002841466 0.003972803 0.006874485 6 1 -0.000236966 -0.000422774 -0.002249259 7 1 -0.001597434 -0.000885905 -0.001476804 8 1 -0.000324308 -0.001743994 -0.001504945 9 6 0.002720736 -0.007821412 -0.000039165 10 1 -0.000317974 0.002177837 0.000758918 11 1 -0.001527829 0.001595260 0.000055614 12 1 -0.000208690 0.002073601 -0.000775411 13 6 0.002727105 0.003862181 -0.006746657 14 1 -0.001558797 -0.000772726 0.001370210 15 1 -0.000252142 -0.000407890 0.002234130 16 1 -0.000202890 -0.001726064 0.001438954 17 15 -0.000070836 0.000084602 -0.000007937 ------------------------------------------------------------------- Cartesian Forces: Max 0.008214407 RMS 0.002571104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002083853 RMS 0.001169181 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.64D-03 DEPred=-1.89D-03 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9207D-01 Trust test= 1.93D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08393 0.08394 0.08394 Eigenvalues --- 0.08395 0.08395 0.08395 0.08397 0.08397 Eigenvalues --- 0.14043 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16256 0.16262 0.27784 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38337 0.64821 0.64821 0.64821 RFO step: Lambda=-4.70512701D-04 EMin= 4.60353815D-02 Quartic linear search produced a step of 0.24132. Iteration 1 RMS(Cart)= 0.00541266 RMS(Int)= 0.00008774 Iteration 2 RMS(Cart)= 0.00007492 RMS(Int)= 0.00005499 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07144 -0.00157 0.00114 -0.00513 -0.00400 2.06745 R2 2.07147 -0.00160 0.00115 -0.00524 -0.00409 2.06738 R3 2.07142 -0.00158 0.00114 -0.00515 -0.00401 2.06741 R4 3.41662 0.00199 0.01759 -0.00100 0.01659 3.43321 R5 2.07149 -0.00159 0.00112 -0.00519 -0.00407 2.06742 R6 2.07152 -0.00164 0.00114 -0.00536 -0.00422 2.06730 R7 2.07142 -0.00157 0.00113 -0.00512 -0.00399 2.06743 R8 3.41670 0.00200 0.01759 -0.00097 0.01662 3.43331 R9 2.07142 -0.00159 0.00117 -0.00521 -0.00404 2.06738 R10 2.07139 -0.00156 0.00114 -0.00509 -0.00395 2.06744 R11 2.07146 -0.00158 0.00118 -0.00518 -0.00401 2.06745 R12 3.41662 0.00208 0.01763 -0.00086 0.01676 3.43338 R13 2.07150 -0.00159 0.00113 -0.00519 -0.00406 2.06744 R14 2.07146 -0.00159 0.00111 -0.00515 -0.00404 2.06742 R15 2.07151 -0.00160 0.00115 -0.00523 -0.00408 2.06743 R16 3.41668 0.00208 0.01758 -0.00083 0.01676 3.43344 A1 1.88755 0.00174 0.00372 0.00982 0.01344 1.90099 A2 1.88775 0.00161 0.00377 0.00863 0.01230 1.90005 A3 1.93270 -0.00157 -0.00360 -0.00843 -0.01214 1.92056 A4 1.88760 0.00167 0.00370 0.00913 0.01273 1.90033 A5 1.93345 -0.00171 -0.00344 -0.00969 -0.01323 1.92022 A6 1.93317 -0.00152 -0.00350 -0.00824 -0.01184 1.92133 A7 1.88747 0.00171 0.00370 0.00940 0.01299 1.90046 A8 1.88744 0.00175 0.00370 0.00984 0.01343 1.90088 A9 1.93308 -0.00163 -0.00349 -0.00905 -0.01264 1.92044 A10 1.88758 0.00177 0.00374 0.00998 0.01361 1.90119 A11 1.93315 -0.00166 -0.00353 -0.00923 -0.01288 1.92028 A12 1.93347 -0.00171 -0.00348 -0.00964 -0.01322 1.92025 A13 1.88775 0.00171 0.00370 0.00957 0.01316 1.90091 A14 1.88769 0.00171 0.00360 0.00957 0.01307 1.90076 A15 1.93322 -0.00174 -0.00336 -0.01002 -0.01348 1.91974 A16 1.88781 0.00159 0.00371 0.00853 0.01215 1.89997 A17 1.93260 -0.00152 -0.00367 -0.00806 -0.01182 1.92078 A18 1.93317 -0.00153 -0.00336 -0.00837 -0.01184 1.92134 A19 1.88745 0.00164 0.00369 0.00894 0.01254 1.89999 A20 1.88774 0.00160 0.00378 0.00853 0.01222 1.89996 A21 1.93323 -0.00149 -0.00352 -0.00799 -0.01161 1.92162 A22 1.88747 0.00170 0.00372 0.00948 0.01310 1.90057 A23 1.93304 -0.00166 -0.00350 -0.00923 -0.01283 1.92021 A24 1.93329 -0.00157 -0.00354 -0.00853 -0.01217 1.92112 A25 1.91057 -0.00001 0.00001 -0.00004 -0.00003 1.91054 A26 1.91107 -0.00003 0.00011 -0.00041 -0.00029 1.91077 A27 1.91045 0.00002 -0.00002 0.00010 0.00008 1.91053 A28 1.91037 0.00003 -0.00007 0.00036 0.00029 1.91066 A29 1.91087 0.00001 0.00001 0.00019 0.00020 1.91108 A30 1.91046 -0.00002 -0.00004 -0.00020 -0.00024 1.91022 D1 1.04731 -0.00002 0.00002 -0.00020 -0.00018 1.04713 D2 -3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14159 D3 -1.04723 -0.00003 0.00001 -0.00046 -0.00045 -1.04769 D4 3.14155 0.00001 0.00000 0.00023 0.00023 -3.14140 D5 -1.04733 0.00003 -0.00001 0.00040 0.00039 -1.04694 D6 1.04701 0.00000 -0.00001 -0.00003 -0.00004 1.04697 D7 -1.04701 -0.00001 0.00002 -0.00009 -0.00006 -1.04707 D8 1.04729 0.00001 0.00001 0.00008 0.00009 1.04739 D9 -3.14155 -0.00002 0.00001 -0.00035 -0.00034 3.14130 D10 1.04546 0.00000 0.00002 0.00014 0.00015 1.04561 D11 -1.04926 0.00002 -0.00008 0.00044 0.00035 -1.04891 D12 3.13975 0.00002 0.00000 0.00035 0.00035 3.14010 D13 3.13967 -0.00001 -0.00001 -0.00007 -0.00009 3.13959 D14 1.04495 0.00000 -0.00012 0.00023 0.00011 1.04506 D15 -1.04923 0.00001 -0.00003 0.00014 0.00011 -1.04912 D16 -1.04892 0.00000 0.00001 0.00006 0.00007 -1.04885 D17 3.13954 0.00001 -0.00010 0.00036 0.00027 3.13981 D18 1.04537 0.00002 -0.00001 0.00027 0.00027 1.04563 D19 1.04704 0.00000 0.00002 -0.00005 -0.00004 1.04701 D20 3.14147 -0.00001 0.00005 -0.00013 -0.00008 3.14139 D21 -1.04729 0.00001 0.00000 0.00020 0.00020 -1.04709 D22 3.14132 0.00001 -0.00002 0.00009 0.00008 3.14140 D23 -1.04744 0.00000 0.00002 0.00001 0.00004 -1.04740 D24 1.04699 0.00002 -0.00003 0.00034 0.00031 1.04730 D25 -1.04753 0.00000 -0.00003 0.00002 -0.00002 -1.04755 D26 1.04689 -0.00001 0.00000 -0.00006 -0.00006 1.04683 D27 3.14132 0.00001 -0.00005 0.00027 0.00022 3.14154 D28 3.14118 0.00001 -0.00005 0.00019 0.00013 3.14131 D29 1.04682 0.00001 -0.00006 0.00006 0.00000 1.04682 D30 -1.04730 -0.00002 0.00004 -0.00037 -0.00033 -1.04763 D31 -1.04781 0.00001 -0.00009 0.00010 0.00002 -1.04780 D32 3.14102 0.00000 -0.00009 -0.00003 -0.00012 3.14090 D33 1.04690 -0.00003 0.00001 -0.00046 -0.00045 1.04645 D34 1.04645 0.00002 -0.00010 0.00033 0.00023 1.04669 D35 -1.04790 0.00002 -0.00011 0.00021 0.00010 -1.04780 D36 3.14116 -0.00002 0.00000 -0.00023 -0.00023 3.14093 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.016320 0.001800 NO RMS Displacement 0.005435 0.001200 NO Predicted change in Energy=-3.264753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053307 0.441162 0.000193 2 1 0 -2.428132 1.468995 0.000351 3 1 0 -2.427841 -0.072839 -0.889969 4 1 0 -2.429081 -0.072541 0.890022 5 6 0 0.368908 1.297313 1.483890 6 1 0 0.007847 0.789617 2.383214 7 1 0 1.462821 1.300770 1.494203 8 1 0 0.010624 2.330985 1.492219 9 6 0 0.369199 -1.271894 0.000021 10 1 0 0.009154 -1.795820 -0.890334 11 1 0 1.463186 -1.282921 -0.000126 12 1 0 0.010342 -1.797434 0.889950 13 6 0 0.369063 1.297037 -1.483499 14 1 0 1.463039 1.303268 -1.493808 15 1 0 0.009796 0.787680 -2.382603 16 1 0 0.009409 2.330217 -1.494009 17 15 0 -0.236531 0.441026 0.000285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094045 0.000000 3 H 1.094011 1.780428 0.000000 4 H 1.094026 1.779845 1.779992 0.000000 5 C 2.966729 3.170772 3.915908 3.171423 0.000000 6 H 3.169948 3.474706 4.170148 2.985223 1.094031 7 H 3.915885 4.171259 4.765326 4.171081 1.093967 8 H 3.171338 2.986004 4.171247 3.477317 1.094036 9 C 2.967001 3.916316 3.170686 3.171896 2.966934 10 H 3.170311 4.170456 2.984562 3.476255 3.915845 11 H 3.916400 4.766067 4.170877 4.172185 3.171334 12 H 3.172007 4.172182 3.476648 2.987648 3.171561 13 C 2.966773 3.171069 3.170413 3.916498 2.967389 14 H 3.916626 4.171473 4.171000 4.766980 3.172357 15 H 3.170833 3.476514 2.985050 4.171112 3.916434 16 H 3.171114 2.986037 3.475591 4.171700 3.172383 17 P 1.816776 2.420709 2.420424 2.421293 1.816830 6 7 8 9 10 6 H 0.000000 7 H 1.780047 0.000000 8 H 1.780364 1.780512 0.000000 9 C 3.171752 3.169731 3.916116 0.000000 10 H 4.171403 4.169897 4.765195 1.094013 0.000000 11 H 3.477605 2.984708 4.171013 1.094043 1.780379 12 H 2.987085 3.474721 4.172119 1.094049 1.780286 13 C 3.916557 3.172228 3.170555 2.966520 3.169724 14 H 4.172855 2.988013 3.475927 3.171667 3.475962 15 H 4.765817 4.171830 4.170855 3.169844 2.983511 16 H 4.172087 3.478732 2.986228 3.916220 4.169965 17 P 2.420659 2.420485 2.420516 1.816867 2.420134 11 12 13 14 15 11 H 0.000000 12 H 1.779807 0.000000 13 C 3.170755 3.916337 0.000000 14 H 2.986547 4.172168 1.094042 0.000000 15 H 3.475043 4.170421 1.094032 1.779804 0.000000 16 H 4.171322 4.766630 1.094039 1.779793 1.780174 17 P 2.420957 2.421395 1.816897 2.421634 2.420537 16 17 16 H 0.000000 17 P 2.421248 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654931 1.384746 -0.976823 2 1 0 -1.022881 2.171741 -0.311853 3 1 0 0.131945 1.798343 -1.614494 4 1 0 -1.479267 1.041812 -1.609089 5 6 0 -1.318299 -0.675220 1.052455 6 1 0 -2.147283 -1.030478 0.433196 7 1 0 -0.934129 -1.511651 1.643690 8 1 0 -1.689002 0.098541 1.731269 9 6 0 0.606226 -1.297151 -1.118282 10 1 0 1.400747 -0.899355 -1.756530 11 1 0 1.003168 -2.136253 -0.539252 12 1 0 -0.209422 -1.658794 -1.751430 13 6 0 1.366981 0.587543 1.042603 14 1 0 1.769208 -0.238806 1.636143 15 1 0 2.166400 0.995575 0.417028 16 1 0 1.012942 1.370126 1.720203 17 15 0 -0.000153 -0.000020 0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3063709 3.3057452 3.3050791 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5438022729 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Pionic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.789960 0.016491 -0.012925 -0.612800 Ang= 75.64 deg. Keep R1 ints in memory in canonical form, NReq=48791934. 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) = -500.827048818 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000986175 -0.000016566 0.000027687 2 1 0.000398268 -0.000345095 -0.000096134 3 1 0.000392718 0.000189700 0.000259040 4 1 0.000526972 0.000146939 -0.000248982 5 6 0.000279455 0.000403718 0.000699943 6 1 0.000008019 0.000033846 -0.000507094 7 1 -0.000427021 -0.000081771 -0.000261341 8 1 0.000038610 -0.000495124 -0.000258941 9 6 0.000273300 -0.000852414 -0.000025524 10 1 0.000070112 0.000453262 0.000312549 11 1 -0.000440232 0.000329310 -0.000086380 12 1 -0.000044598 0.000503028 -0.000290923 13 6 0.000277152 0.000494676 -0.000800064 14 1 -0.000444889 -0.000161849 0.000356504 15 1 -0.000028888 0.000032278 0.000493954 16 1 -0.000058445 -0.000503188 0.000316724 17 15 0.000165643 -0.000130750 0.000108980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986175 RMS 0.000374975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493748 RMS 0.000261769 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.50D-04 DEPred=-3.26D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 8.4853D-01 2.1596D-01 Trust test= 1.38D+00 RLast= 7.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08307 Eigenvalues --- 0.08311 0.08315 0.08484 0.08488 0.08489 Eigenvalues --- 0.08491 0.08492 0.08492 0.08493 0.08493 Eigenvalues --- 0.11429 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16064 0.16259 0.16270 0.28932 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37558 0.64821 0.64821 0.64825 RFO step: Lambda=-1.28055055D-05 EMin= 4.60317289D-02 Quartic linear search produced a step of 0.09348. Iteration 1 RMS(Cart)= 0.00181936 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06745 -0.00045 -0.00037 -0.00082 -0.00119 2.06626 R2 2.06738 -0.00044 -0.00038 -0.00076 -0.00115 2.06624 R3 2.06741 -0.00046 -0.00038 -0.00085 -0.00123 2.06618 R4 3.43321 -0.00033 0.00155 -0.00225 -0.00070 3.43251 R5 2.06742 -0.00044 -0.00038 -0.00077 -0.00115 2.06627 R6 2.06730 -0.00043 -0.00039 -0.00073 -0.00113 2.06617 R7 2.06743 -0.00048 -0.00037 -0.00091 -0.00129 2.06614 R8 3.43331 -0.00037 0.00155 -0.00231 -0.00076 3.43255 R9 2.06738 -0.00049 -0.00038 -0.00094 -0.00132 2.06607 R10 2.06744 -0.00046 -0.00037 -0.00084 -0.00121 2.06624 R11 2.06745 -0.00045 -0.00037 -0.00082 -0.00120 2.06626 R12 3.43338 -0.00046 0.00157 -0.00247 -0.00090 3.43248 R13 2.06744 -0.00044 -0.00038 -0.00078 -0.00116 2.06628 R14 2.06742 -0.00041 -0.00038 -0.00070 -0.00108 2.06634 R15 2.06743 -0.00047 -0.00038 -0.00087 -0.00125 2.06619 R16 3.43344 -0.00045 0.00157 -0.00246 -0.00090 3.43254 A1 1.90099 0.00023 0.00126 -0.00035 0.00090 1.90189 A2 1.90005 0.00036 0.00115 0.00091 0.00205 1.90211 A3 1.92056 -0.00025 -0.00113 -0.00012 -0.00126 1.91930 A4 1.90033 0.00035 0.00119 0.00074 0.00192 1.90225 A5 1.92022 -0.00024 -0.00124 0.00010 -0.00115 1.91907 A6 1.92133 -0.00043 -0.00111 -0.00126 -0.00238 1.91896 A7 1.90046 0.00029 0.00121 0.00040 0.00161 1.90207 A8 1.90088 0.00028 0.00126 0.00015 0.00140 1.90228 A9 1.92044 -0.00025 -0.00118 0.00007 -0.00112 1.91932 A10 1.90119 0.00026 0.00127 -0.00016 0.00111 1.90230 A11 1.92028 -0.00026 -0.00120 -0.00007 -0.00128 1.91899 A12 1.92025 -0.00031 -0.00124 -0.00039 -0.00164 1.91862 A13 1.90091 0.00026 0.00123 -0.00001 0.00121 1.90212 A14 1.90076 0.00031 0.00122 0.00032 0.00153 1.90229 A15 1.91974 -0.00023 -0.00126 0.00021 -0.00106 1.91867 A16 1.89997 0.00039 0.00114 0.00110 0.00223 1.90220 A17 1.92078 -0.00032 -0.00111 -0.00054 -0.00166 1.91912 A18 1.92134 -0.00039 -0.00111 -0.00104 -0.00216 1.91918 A19 1.89999 0.00036 0.00117 0.00091 0.00208 1.90206 A20 1.89996 0.00040 0.00114 0.00095 0.00208 1.90204 A21 1.92162 -0.00043 -0.00108 -0.00135 -0.00245 1.91917 A22 1.90057 0.00032 0.00122 0.00041 0.00162 1.90219 A23 1.92021 -0.00022 -0.00120 0.00028 -0.00093 1.91928 A24 1.92112 -0.00040 -0.00114 -0.00115 -0.00229 1.91883 A25 1.91054 0.00004 0.00000 0.00025 0.00025 1.91079 A26 1.91077 -0.00004 -0.00003 -0.00012 -0.00015 1.91062 A27 1.91053 -0.00002 0.00001 -0.00028 -0.00027 1.91026 A28 1.91066 0.00003 0.00003 0.00034 0.00036 1.91103 A29 1.91108 -0.00007 0.00002 -0.00060 -0.00058 1.91049 A30 1.91022 0.00005 -0.00002 0.00042 0.00039 1.91061 D1 1.04713 -0.00001 -0.00002 0.00019 0.00017 1.04730 D2 3.14159 0.00004 0.00000 0.00068 0.00068 -3.14092 D3 -1.04769 0.00007 -0.00004 0.00094 0.00090 -1.04679 D4 -3.14140 -0.00004 0.00002 -0.00026 -0.00024 3.14155 D5 -1.04694 0.00001 0.00004 0.00023 0.00027 -1.04667 D6 1.04697 0.00004 0.00000 0.00050 0.00049 1.04746 D7 -1.04707 -0.00003 -0.00001 -0.00007 -0.00008 -1.04715 D8 1.04739 0.00002 0.00001 0.00042 0.00043 1.04782 D9 3.14130 0.00005 -0.00003 0.00068 0.00065 -3.14124 D10 1.04561 0.00000 0.00001 0.00006 0.00007 1.04569 D11 -1.04891 0.00000 0.00003 -0.00015 -0.00012 -1.04903 D12 3.14010 -0.00004 0.00003 -0.00050 -0.00047 3.13963 D13 3.13959 0.00004 -0.00001 0.00056 0.00055 3.14013 D14 1.04506 0.00004 0.00001 0.00034 0.00036 1.04541 D15 -1.04912 0.00000 0.00001 0.00000 0.00001 -1.04911 D16 -1.04885 0.00000 0.00001 0.00007 0.00008 -1.04877 D17 3.13981 0.00000 0.00003 -0.00014 -0.00012 3.13969 D18 1.04563 -0.00004 0.00002 -0.00049 -0.00046 1.04517 D19 1.04701 -0.00002 0.00000 -0.00024 -0.00025 1.04676 D20 3.14139 0.00003 -0.00001 0.00020 0.00019 3.14158 D21 -1.04709 -0.00001 0.00002 -0.00008 -0.00006 -1.04715 D22 3.14140 -0.00004 0.00001 -0.00047 -0.00046 3.14094 D23 -1.04740 0.00001 0.00000 -0.00003 -0.00003 -1.04743 D24 1.04730 -0.00002 0.00003 -0.00031 -0.00028 1.04702 D25 -1.04755 -0.00001 0.00000 -0.00011 -0.00011 -1.04766 D26 1.04683 0.00004 -0.00001 0.00033 0.00033 1.04716 D27 3.14154 0.00000 0.00002 0.00005 0.00008 -3.14158 D28 3.14131 -0.00002 0.00001 -0.00044 -0.00042 3.14089 D29 1.04682 -0.00002 0.00000 -0.00020 -0.00020 1.04662 D30 -1.04763 -0.00005 -0.00003 -0.00050 -0.00053 -1.04816 D31 -1.04780 0.00002 0.00000 0.00002 0.00002 -1.04778 D32 3.14090 0.00002 -0.00001 0.00025 0.00024 3.14114 D33 1.04645 -0.00001 -0.00004 -0.00005 -0.00009 1.04636 D34 1.04669 0.00002 0.00002 -0.00003 -0.00001 1.04668 D35 -1.04780 0.00002 0.00001 0.00020 0.00021 -1.04759 D36 3.14093 -0.00001 -0.00002 -0.00009 -0.00012 3.14082 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.006082 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-1.213675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052844 0.440902 -0.000093 2 1 0 -2.426109 1.468633 -0.000572 3 1 0 -2.425863 -0.073146 -0.890119 4 1 0 -2.426130 -0.072646 0.890073 5 6 0 0.369079 1.297248 1.483229 6 1 0 0.007652 0.789379 2.381569 7 1 0 1.462410 1.300302 1.491992 8 1 0 0.010286 2.330035 1.489657 9 6 0 0.368793 -1.271911 -0.000050 10 1 0 0.008270 -1.794437 -0.890180 11 1 0 1.462157 -1.281337 -0.000485 12 1 0 0.008859 -1.795192 0.889996 13 6 0 0.368826 1.297026 -1.482831 14 1 0 1.462214 1.302391 -1.490669 15 1 0 0.009236 0.787540 -2.381037 16 1 0 0.008100 2.329156 -1.490790 17 15 0 -0.236439 0.440678 0.000311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093416 0.000000 3 H 1.093405 1.779993 0.000000 4 H 1.093375 1.780109 1.780192 0.000000 5 C 2.966359 3.169246 3.914391 3.168854 0.000000 6 H 3.168500 3.472632 4.167719 2.981768 1.093423 7 H 3.914319 4.168532 4.762297 4.167497 1.093370 8 H 3.169335 2.983088 4.168144 3.473974 1.093355 9 C 2.966151 3.914340 3.168494 3.168935 2.966596 10 H 3.168152 4.167161 2.981249 3.472775 3.914303 11 H 3.914248 4.762452 4.167478 4.168069 3.169436 12 H 3.169068 4.168301 3.473056 2.982673 3.169363 13 C 2.965796 3.168313 3.168432 3.913880 2.966061 14 H 3.914028 4.167383 4.167721 4.762129 3.168445 15 H 3.168789 3.472954 2.982167 4.167864 3.914313 16 H 3.167834 2.981045 3.472180 4.166850 3.168585 17 P 1.816405 2.418956 2.418771 2.418662 1.816428 6 7 8 9 10 6 H 0.000000 7 H 1.780088 0.000000 8 H 1.780206 1.780174 0.000000 9 C 3.170402 3.168354 3.914303 0.000000 10 H 4.168987 4.167335 4.761817 1.093317 0.000000 11 H 3.475289 2.982004 4.167788 1.093405 1.780061 12 H 2.984091 3.472361 4.168584 1.093415 1.780176 13 C 3.914300 3.169465 3.167230 2.966155 3.168340 14 H 4.168112 2.982661 3.470805 3.169313 3.473454 15 H 4.762607 4.168332 4.166721 3.168551 2.981487 16 H 4.167263 3.474269 2.980448 3.914088 4.167104 17 P 2.419000 2.418709 2.418407 1.816388 2.418387 11 12 13 14 15 11 H 0.000000 12 H 1.780190 0.000000 13 C 3.168703 3.914293 0.000000 14 H 2.982667 4.168312 1.093429 0.000000 15 H 3.472501 4.167752 1.093460 1.780161 0.000000 16 H 4.167847 4.762183 1.093379 1.780082 1.780202 17 P 2.418794 2.418848 1.816422 2.418882 2.418985 16 17 16 H 0.000000 17 P 2.418580 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450208 1.325061 -1.157830 2 1 0 -0.319848 2.101308 -1.154544 3 1 0 1.404538 1.769864 -0.862977 4 1 0 0.543486 0.920901 -2.169475 5 6 0 -1.586190 -0.729614 -0.501567 6 1 0 -1.504571 -1.143539 -1.510318 7 1 0 -1.863988 -1.529822 0.189775 8 1 0 -2.367417 0.035260 -0.492938 9 6 0 1.287903 -1.280946 -0.015441 10 1 0 2.246304 -0.849364 0.285468 11 1 0 1.025021 -2.082907 0.679746 12 1 0 1.386100 -1.699558 -1.020766 13 6 0 -0.151891 0.685690 1.674948 14 1 0 -0.423617 -0.105506 2.379050 15 1 0 0.799236 1.126837 1.985435 16 1 0 -0.925132 1.458516 1.692749 17 15 0 -0.000020 -0.000209 -0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090032 3.3085830 3.3081459 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6619268491 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Pionic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.876707 0.022409 0.480054 -0.020740 Ang= 57.50 deg. Keep R1 ints in memory in canonical form, NReq=48791934. 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) = -500.827024866 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000179608 -0.000001874 0.000027694 2 1 0.000121401 -0.000052028 0.000033897 3 1 0.000097243 0.000020009 0.000039949 4 1 0.000060920 -0.000007117 -0.000050005 5 6 0.000089269 0.000062157 0.000149846 6 1 -0.000015478 0.000009987 -0.000117594 7 1 -0.000053892 -0.000009985 -0.000072706 8 1 -0.000013045 -0.000030855 -0.000017437 9 6 0.000116835 -0.000146849 0.000056205 10 1 -0.000021190 0.000025993 0.000014402 11 1 -0.000092011 0.000085299 0.000004410 12 1 0.000008557 0.000041683 -0.000062879 13 6 0.000107263 0.000074002 -0.000193496 14 1 -0.000091814 -0.000042982 0.000070366 15 1 -0.000013019 -0.000015567 0.000127500 16 1 0.000007194 -0.000043134 0.000012575 17 15 -0.000128627 0.000031261 -0.000022730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193496 RMS 0.000076076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117155 RMS 0.000049882 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= 2.40D-05 DEPred=-1.21D-05 R=-1.97D+00 Trust test=-1.97D+00 RLast= 9.71D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04624 0.08275 Eigenvalues --- 0.08314 0.08348 0.08488 0.08502 0.08502 Eigenvalues --- 0.08503 0.08503 0.08504 0.08504 0.08535 Eigenvalues --- 0.12834 0.15852 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16212 0.16250 0.16873 0.25808 Eigenvalues --- 0.35219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37499 0.64819 0.64821 0.64941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.92476569D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16935 -0.16935 Iteration 1 RMS(Cart)= 0.00056266 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06626 -0.00009 -0.00020 -0.00010 -0.00031 2.06595 R2 2.06624 -0.00007 -0.00019 -0.00007 -0.00026 2.06598 R3 2.06618 -0.00006 -0.00021 -0.00002 -0.00022 2.06596 R4 3.43251 -0.00010 -0.00012 0.00002 -0.00010 3.43241 R5 2.06627 -0.00009 -0.00019 -0.00012 -0.00032 2.06595 R6 2.06617 -0.00006 -0.00019 -0.00001 -0.00020 2.06597 R7 2.06614 -0.00003 -0.00022 0.00010 -0.00012 2.06602 R8 3.43255 -0.00003 -0.00013 0.00016 0.00003 3.43258 R9 2.06607 -0.00001 -0.00022 0.00015 -0.00008 2.06599 R10 2.06624 -0.00010 -0.00020 -0.00013 -0.00033 2.06591 R11 2.06626 -0.00007 -0.00020 -0.00006 -0.00026 2.06599 R12 3.43248 0.00000 -0.00015 0.00023 0.00008 3.43255 R13 2.06628 -0.00009 -0.00020 -0.00011 -0.00031 2.06597 R14 2.06634 -0.00010 -0.00018 -0.00015 -0.00033 2.06601 R15 2.06619 -0.00004 -0.00021 0.00005 -0.00016 2.06602 R16 3.43254 -0.00002 -0.00015 0.00019 0.00004 3.43258 A1 1.90189 0.00010 0.00015 0.00055 0.00070 1.90259 A2 1.90211 0.00007 0.00035 0.00022 0.00057 1.90268 A3 1.91930 -0.00012 -0.00021 -0.00065 -0.00086 1.91844 A4 1.90225 0.00005 0.00033 0.00008 0.00041 1.90266 A5 1.91907 -0.00008 -0.00019 -0.00041 -0.00060 1.91847 A6 1.91896 -0.00002 -0.00040 0.00022 -0.00019 1.91877 A7 1.90207 0.00008 0.00027 0.00036 0.00064 1.90271 A8 1.90228 0.00004 0.00024 0.00002 0.00026 1.90254 A9 1.91932 -0.00009 -0.00019 -0.00044 -0.00063 1.91869 A10 1.90230 0.00004 0.00019 0.00014 0.00033 1.90262 A11 1.91899 -0.00007 -0.00022 -0.00030 -0.00051 1.91848 A12 1.91862 -0.00001 -0.00028 0.00022 -0.00006 1.91856 A13 1.90212 0.00006 0.00020 0.00024 0.00045 1.90257 A14 1.90229 0.00001 0.00026 -0.00016 0.00010 1.90239 A15 1.91867 -0.00002 -0.00018 0.00001 -0.00017 1.91850 A16 1.90220 0.00005 0.00038 0.00005 0.00043 1.90263 A17 1.91912 -0.00011 -0.00028 -0.00055 -0.00083 1.91829 A18 1.91918 0.00001 -0.00037 0.00040 0.00004 1.91922 A19 1.90206 0.00009 0.00035 0.00025 0.00061 1.90267 A20 1.90204 0.00005 0.00035 0.00007 0.00043 1.90247 A21 1.91917 -0.00011 -0.00041 -0.00044 -0.00085 1.91832 A22 1.90219 0.00005 0.00027 0.00018 0.00045 1.90264 A23 1.91928 -0.00010 -0.00016 -0.00060 -0.00076 1.91852 A24 1.91883 0.00002 -0.00039 0.00055 0.00016 1.91899 A25 1.91079 -0.00001 0.00004 -0.00003 0.00002 1.91080 A26 1.91062 0.00001 -0.00003 0.00012 0.00010 1.91072 A27 1.91026 0.00004 -0.00005 0.00041 0.00036 1.91062 A28 1.91103 0.00001 0.00006 -0.00006 0.00000 1.91103 A29 1.91049 -0.00001 -0.00010 -0.00001 -0.00011 1.91038 A30 1.91061 -0.00004 0.00007 -0.00044 -0.00037 1.91024 D1 1.04730 -0.00001 0.00003 -0.00035 -0.00032 1.04698 D2 -3.14092 0.00000 0.00011 -0.00036 -0.00025 -3.14117 D3 -1.04679 -0.00002 0.00015 -0.00057 -0.00042 -1.04721 D4 3.14155 -0.00002 -0.00004 -0.00033 -0.00037 3.14118 D5 -1.04667 0.00000 0.00005 -0.00035 -0.00030 -1.04697 D6 1.04746 -0.00003 0.00008 -0.00055 -0.00047 1.04699 D7 -1.04715 -0.00002 -0.00001 -0.00035 -0.00036 -1.04751 D8 1.04782 0.00000 0.00007 -0.00036 -0.00029 1.04753 D9 -3.14124 -0.00003 0.00011 -0.00057 -0.00046 3.14149 D10 1.04569 -0.00001 0.00001 -0.00008 -0.00006 1.04563 D11 -1.04903 -0.00002 -0.00002 -0.00017 -0.00019 -1.04922 D12 3.13963 0.00003 -0.00008 0.00041 0.00033 3.13996 D13 3.14013 -0.00001 0.00009 -0.00009 0.00000 3.14014 D14 1.04541 -0.00002 0.00006 -0.00019 -0.00013 1.04529 D15 -1.04911 0.00003 0.00000 0.00039 0.00039 -1.04872 D16 -1.04877 0.00000 0.00001 0.00003 0.00005 -1.04873 D17 3.13969 -0.00001 -0.00002 -0.00006 -0.00008 3.13961 D18 1.04517 0.00003 -0.00008 0.00052 0.00044 1.04561 D19 1.04676 0.00001 -0.00004 0.00018 0.00014 1.04690 D20 3.14158 0.00001 0.00003 0.00018 0.00021 -3.14139 D21 -1.04715 -0.00001 -0.00001 -0.00013 -0.00014 -1.04730 D22 3.14094 0.00001 -0.00008 0.00014 0.00006 3.14100 D23 -1.04743 0.00001 0.00000 0.00014 0.00014 -1.04729 D24 1.04702 -0.00002 -0.00005 -0.00017 -0.00022 1.04680 D25 -1.04766 0.00001 -0.00002 0.00012 0.00010 -1.04756 D26 1.04716 0.00001 0.00006 0.00012 0.00017 1.04733 D27 -3.14158 -0.00002 0.00001 -0.00020 -0.00018 3.14143 D28 3.14089 0.00001 -0.00007 0.00024 0.00017 3.14106 D29 1.04662 0.00000 -0.00003 0.00003 0.00000 1.04662 D30 -1.04816 0.00002 -0.00009 0.00038 0.00029 -1.04787 D31 -1.04778 -0.00001 0.00000 -0.00010 -0.00009 -1.04787 D32 3.14114 -0.00002 0.00004 -0.00031 -0.00027 3.14087 D33 1.04636 0.00000 -0.00002 0.00004 0.00002 1.04638 D34 1.04668 0.00000 0.00000 0.00008 0.00008 1.04676 D35 -1.04759 0.00000 0.00004 -0.00013 -0.00009 -1.04768 D36 3.14082 0.00001 -0.00002 0.00022 0.00020 3.14102 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002336 0.001800 NO RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-6.317708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053091 0.440892 0.000149 2 1 0 -2.425475 1.468770 0.000038 3 1 0 -2.425523 -0.072903 -0.890099 4 1 0 -2.426005 -0.072973 0.890142 5 6 0 0.368946 1.297392 1.483172 6 1 0 0.007341 0.789162 2.381031 7 1 0 1.462175 1.300223 1.491295 8 1 0 0.010051 2.330077 1.489613 9 6 0 0.368776 -1.271756 -0.000216 10 1 0 0.008264 -1.794070 -0.890424 11 1 0 1.461975 -1.280101 -0.000722 12 1 0 0.009019 -1.795146 0.889666 13 6 0 0.368925 1.296899 -1.482805 14 1 0 1.462160 1.301509 -1.489712 15 1 0 0.009187 0.786828 -2.380406 16 1 0 0.008508 2.329042 -1.491051 17 15 0 -0.236737 0.440776 0.000328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093254 0.000000 3 H 1.093267 1.780197 0.000000 4 H 1.093256 1.780241 1.780242 0.000000 5 C 2.966347 3.168256 3.913973 3.168806 0.000000 6 H 3.167850 3.471252 4.166807 2.981141 1.093255 7 H 3.913958 4.167263 4.761377 4.167133 1.093263 8 H 3.169240 2.982025 4.167657 3.473958 1.093291 9 C 2.966244 3.913863 3.168162 3.168694 2.966641 10 H 3.168180 4.166790 2.980896 3.472501 3.914229 11 H 3.913758 4.761151 4.166648 4.167395 3.168616 12 H 3.169133 4.167895 3.472850 2.982486 3.169478 13 C 2.966153 3.168128 3.168059 3.913957 2.965977 14 H 3.913737 4.166658 4.166848 4.761379 3.167518 15 H 3.168550 3.472627 2.981269 4.167242 3.913737 16 H 3.168436 2.981223 3.472030 4.167327 3.168630 17 P 1.816355 2.418129 2.418163 2.418389 1.816444 6 7 8 9 10 6 H 0.000000 7 H 1.780268 0.000000 8 H 1.780183 1.780244 0.000000 9 C 3.169914 3.167839 3.914266 0.000000 10 H 4.168395 4.166665 4.761636 1.093276 0.000000 11 H 3.474271 2.980636 4.166842 1.093230 1.780171 12 H 2.983760 3.472021 4.168622 1.093276 1.780091 13 C 3.913792 3.168672 3.167257 2.965815 3.167820 14 H 4.166731 2.981007 3.470295 3.167930 3.472113 15 H 4.761438 4.167112 4.166373 3.167393 2.980114 16 H 4.167043 3.473615 2.980664 3.913838 4.166630 17 P 2.418407 2.418250 2.418333 1.816428 2.418264 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.167374 3.913936 0.000000 14 H 2.980235 4.166813 1.093266 0.000000 15 H 3.470689 4.166529 1.093285 1.780270 0.000000 16 H 4.166480 4.762010 1.093292 1.780148 1.780275 17 P 2.418065 2.418815 1.816441 2.418125 2.418290 16 17 16 H 0.000000 17 P 2.418658 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071313 1.800649 0.228286 2 1 0 -0.765410 2.130689 0.849713 3 1 0 1.009068 2.077151 0.717568 4 1 0 0.014226 2.302051 -0.741532 5 6 0 -1.562132 -0.445919 -0.812866 6 1 0 -1.628728 0.045050 -1.787403 7 1 0 -1.611975 -1.528714 -0.955331 8 1 0 -2.407029 -0.128608 -0.195818 9 6 0 1.394982 -0.535049 -1.033069 10 1 0 2.339303 -0.270035 -0.550080 11 1 0 1.359221 -1.618476 -1.174703 12 1 0 1.345330 -0.046342 -2.009773 13 6 0 0.095864 -0.819775 1.617833 14 1 0 0.052947 -1.904537 1.488681 15 1 0 1.034144 -0.556925 2.113627 16 1 0 -0.740317 -0.502786 2.246807 17 15 0 -0.000063 0.000136 -0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3094066 3.3090274 3.3083288 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6778683725 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Pionic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.904443 -0.411892 -0.064340 -0.090487 Ang= -50.50 deg. Keep R1 ints in memory in canonical form, NReq=48791934. 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) = -500.827028182 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000029388 0.000012957 -0.000024222 2 1 -0.000025350 0.000024766 -0.000009176 3 1 -0.000028798 -0.000011038 -0.000025397 4 1 0.000004149 -0.000015079 0.000046595 5 6 -0.000013039 0.000005108 0.000006300 6 1 -0.000030258 -0.000044226 -0.000026836 7 1 0.000024172 0.000022273 0.000007924 8 1 -0.000001485 -0.000005923 -0.000021718 9 6 -0.000006768 0.000015501 0.000024965 10 1 0.000014295 -0.000017969 -0.000017448 11 1 0.000045967 -0.000010740 -0.000008678 12 1 -0.000019597 0.000042032 0.000027590 13 6 0.000028384 -0.000015285 -0.000085353 14 1 0.000038089 0.000026710 -0.000014460 15 1 -0.000029085 -0.000032221 0.000079404 16 1 -0.000033565 -0.000008904 0.000017110 17 15 0.000003499 0.000012038 0.000023401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085353 RMS 0.000028179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113280 RMS 0.000031189 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.32D-06 DEPred=-6.32D-07 R= 5.25D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-03 DXNew= 4.2426D-01 9.4304D-03 Trust test= 5.25D+00 RLast= 3.14D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 1 0 Eigenvalues --- 0.04486 0.04604 0.04604 0.04641 0.07333 Eigenvalues --- 0.08313 0.08370 0.08458 0.08504 0.08506 Eigenvalues --- 0.08507 0.08507 0.08508 0.08514 0.08785 Eigenvalues --- 0.09371 0.15314 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16167 0.16221 0.16448 0.21876 0.26279 Eigenvalues --- 0.36174 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37541 0.41648 0.64820 0.64849 0.65556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.79239192D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72362 0.37854 -0.10215 Iteration 1 RMS(Cart)= 0.00034110 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06595 0.00004 -0.00004 0.00003 0.00000 2.06595 R2 2.06598 0.00003 -0.00005 0.00005 0.00000 2.06598 R3 2.06596 0.00004 -0.00006 0.00009 0.00002 2.06598 R4 3.43241 0.00002 -0.00005 0.00005 0.00000 3.43242 R5 2.06595 0.00001 -0.00003 -0.00002 -0.00005 2.06590 R6 2.06597 0.00003 -0.00006 0.00006 0.00000 2.06597 R7 2.06602 -0.00001 -0.00010 0.00004 -0.00006 2.06596 R8 3.43258 -0.00005 -0.00009 0.00004 -0.00004 3.43254 R9 2.06599 0.00002 -0.00011 0.00013 0.00002 2.06601 R10 2.06591 0.00004 -0.00003 0.00004 0.00000 2.06591 R11 2.06599 0.00001 -0.00005 0.00000 -0.00005 2.06594 R12 3.43255 -0.00002 -0.00011 0.00011 0.00000 3.43255 R13 2.06597 0.00004 -0.00003 0.00004 0.00000 2.06598 R14 2.06601 -0.00005 -0.00002 -0.00014 -0.00016 2.06585 R15 2.06602 0.00001 -0.00008 0.00005 -0.00003 2.06599 R16 3.43258 -0.00001 -0.00010 0.00010 -0.00001 3.43257 A1 1.90259 -0.00002 -0.00010 0.00017 0.00006 1.90266 A2 1.90268 0.00000 0.00005 0.00006 0.00012 1.90279 A3 1.91844 0.00001 0.00011 -0.00024 -0.00013 1.91831 A4 1.90266 0.00001 0.00008 0.00005 0.00014 1.90280 A5 1.91847 0.00003 0.00005 -0.00002 0.00003 1.91849 A6 1.91877 -0.00003 -0.00019 -0.00002 -0.00021 1.91856 A7 1.90271 0.00003 -0.00001 0.00025 0.00024 1.90295 A8 1.90254 0.00004 0.00007 0.00016 0.00023 1.90277 A9 1.91869 -0.00010 0.00006 -0.00063 -0.00057 1.91812 A10 1.90262 -0.00001 0.00002 0.00006 0.00008 1.90270 A11 1.91848 0.00004 0.00001 0.00007 0.00008 1.91856 A12 1.91856 -0.00001 -0.00015 0.00009 -0.00006 1.91850 A13 1.90257 -0.00002 0.00000 0.00002 0.00002 1.90259 A14 1.90239 0.00003 0.00013 0.00001 0.00014 1.90252 A15 1.91850 0.00002 -0.00006 0.00012 0.00006 1.91856 A16 1.90263 0.00002 0.00011 0.00009 0.00020 1.90282 A17 1.91829 0.00003 0.00006 -0.00011 -0.00005 1.91824 A18 1.91922 -0.00008 -0.00023 -0.00012 -0.00035 1.91886 A19 1.90267 0.00003 0.00004 0.00028 0.00032 1.90299 A20 1.90247 0.00000 0.00010 0.00007 0.00016 1.90263 A21 1.91832 0.00007 -0.00001 0.00016 0.00015 1.91847 A22 1.90264 0.00005 0.00004 0.00021 0.00025 1.90289 A23 1.91852 -0.00011 0.00012 -0.00079 -0.00067 1.91784 A24 1.91899 -0.00004 -0.00028 0.00008 -0.00020 1.91879 A25 1.91080 -0.00002 0.00002 -0.00014 -0.00012 1.91069 A26 1.91072 0.00003 -0.00004 0.00016 0.00012 1.91083 A27 1.91062 -0.00003 -0.00013 0.00008 -0.00005 1.91057 A28 1.91103 -0.00004 0.00004 -0.00021 -0.00017 1.91086 A29 1.91038 0.00006 -0.00003 0.00029 0.00026 1.91064 A30 1.91024 0.00000 0.00014 -0.00017 -0.00003 1.91021 D1 1.04698 0.00002 0.00011 -0.00004 0.00006 1.04705 D2 -3.14117 -0.00002 0.00014 -0.00029 -0.00015 -3.14132 D3 -1.04721 -0.00001 0.00021 -0.00035 -0.00015 -1.04735 D4 3.14118 0.00003 0.00008 0.00000 0.00008 3.14126 D5 -1.04697 -0.00001 0.00011 -0.00024 -0.00013 -1.04710 D6 1.04699 -0.00001 0.00018 -0.00031 -0.00013 1.04686 D7 -1.04751 0.00003 0.00009 0.00004 0.00013 -1.04738 D8 1.04753 -0.00001 0.00012 -0.00021 -0.00008 1.04744 D9 3.14149 -0.00001 0.00019 -0.00027 -0.00008 3.14141 D10 1.04563 0.00001 0.00003 -0.00004 -0.00001 1.04561 D11 -1.04922 0.00000 0.00004 -0.00002 0.00002 -1.04920 D12 3.13996 -0.00001 -0.00014 0.00015 0.00001 3.13997 D13 3.14014 0.00000 0.00006 -0.00008 -0.00002 3.14011 D14 1.04529 0.00000 0.00007 -0.00006 0.00001 1.04530 D15 -1.04872 -0.00001 -0.00011 0.00011 0.00000 -1.04872 D16 -1.04873 0.00002 -0.00001 0.00010 0.00009 -1.04863 D17 3.13961 0.00001 0.00001 0.00012 0.00013 3.13974 D18 1.04561 0.00000 -0.00017 0.00028 0.00011 1.04572 D19 1.04690 0.00000 -0.00006 0.00011 0.00005 1.04694 D20 -3.14139 -0.00003 -0.00004 -0.00009 -0.00013 -3.14152 D21 -1.04730 0.00002 0.00003 0.00002 0.00006 -1.04724 D22 3.14100 0.00001 -0.00006 0.00014 0.00007 3.14107 D23 -1.04729 -0.00002 -0.00004 -0.00007 -0.00011 -1.04739 D24 1.04680 0.00002 0.00003 0.00005 0.00008 1.04689 D25 -1.04756 0.00000 -0.00004 0.00010 0.00006 -1.04750 D26 1.04733 -0.00002 -0.00001 -0.00010 -0.00012 1.04722 D27 3.14143 0.00002 0.00006 0.00001 0.00007 3.14150 D28 3.14106 -0.00001 -0.00009 0.00002 -0.00007 3.14099 D29 1.04662 0.00000 -0.00002 -0.00003 -0.00005 1.04656 D30 -1.04787 0.00001 -0.00013 0.00015 0.00002 -1.04785 D31 -1.04787 0.00000 0.00003 -0.00003 -0.00001 -1.04788 D32 3.14087 0.00001 0.00010 -0.00008 0.00001 3.14088 D33 1.04638 0.00002 -0.00001 0.00010 0.00009 1.04647 D34 1.04676 -0.00003 -0.00002 -0.00022 -0.00024 1.04652 D35 -1.04768 -0.00002 0.00005 -0.00027 -0.00022 -1.04790 D36 3.14102 -0.00001 -0.00007 -0.00008 -0.00015 3.14087 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-2.092607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 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) 109.0105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0152 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9183 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0144 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9201 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9374 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0171 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0074 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9329 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 109.0122 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9208 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9255 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0092 -DE/DX = 0.0 ! ! A14 A(10,9,12) 108.9987 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9222 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0126 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9098 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9631 -DE/DX = -0.0001 ! ! A19 A(14,13,15) 109.0149 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0034 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9116 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 109.0134 -DE/DX = 0.0001 ! ! A23 A(15,13,17) 109.9228 -DE/DX = -0.0001 ! ! A24 A(16,13,17) 109.9497 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.481 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4761 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4706 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4938 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.457 -DE/DX = 0.0001 ! ! A30 A(9,17,13) 109.4488 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9876 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9757 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0005 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9765 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9868 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9883 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0179 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0188 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9939 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9099 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.1159 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9064 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9165 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.8906 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.087 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0876 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.8865 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9089 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9827 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9885 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0058 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9659 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0052 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9775 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.021 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0079 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9905 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9696 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9667 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0386 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0387 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9584 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9532 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9752 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0277 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053091 0.440892 0.000149 2 1 0 -2.425475 1.468770 0.000038 3 1 0 -2.425523 -0.072903 -0.890099 4 1 0 -2.426005 -0.072973 0.890142 5 6 0 0.368946 1.297392 1.483172 6 1 0 0.007341 0.789162 2.381031 7 1 0 1.462175 1.300223 1.491295 8 1 0 0.010051 2.330077 1.489613 9 6 0 0.368776 -1.271756 -0.000216 10 1 0 0.008264 -1.794070 -0.890424 11 1 0 1.461975 -1.280101 -0.000722 12 1 0 0.009019 -1.795146 0.889666 13 6 0 0.368925 1.296899 -1.482805 14 1 0 1.462160 1.301509 -1.489712 15 1 0 0.009187 0.786828 -2.380406 16 1 0 0.008508 2.329042 -1.491051 17 15 0 -0.236737 0.440776 0.000328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093254 0.000000 3 H 1.093267 1.780197 0.000000 4 H 1.093256 1.780241 1.780242 0.000000 5 C 2.966347 3.168256 3.913973 3.168806 0.000000 6 H 3.167850 3.471252 4.166807 2.981141 1.093255 7 H 3.913958 4.167263 4.761377 4.167133 1.093263 8 H 3.169240 2.982025 4.167657 3.473958 1.093291 9 C 2.966244 3.913863 3.168162 3.168694 2.966641 10 H 3.168180 4.166790 2.980896 3.472501 3.914229 11 H 3.913758 4.761151 4.166648 4.167395 3.168616 12 H 3.169133 4.167895 3.472850 2.982486 3.169478 13 C 2.966153 3.168128 3.168059 3.913957 2.965977 14 H 3.913737 4.166658 4.166848 4.761379 3.167518 15 H 3.168550 3.472627 2.981269 4.167242 3.913737 16 H 3.168436 2.981223 3.472030 4.167327 3.168630 17 P 1.816355 2.418129 2.418163 2.418389 1.816444 6 7 8 9 10 6 H 0.000000 7 H 1.780268 0.000000 8 H 1.780183 1.780244 0.000000 9 C 3.169914 3.167839 3.914266 0.000000 10 H 4.168395 4.166665 4.761636 1.093276 0.000000 11 H 3.474271 2.980636 4.166842 1.093230 1.780171 12 H 2.983760 3.472021 4.168622 1.093276 1.780091 13 C 3.913792 3.168672 3.167257 2.965815 3.167820 14 H 4.166731 2.981007 3.470295 3.167930 3.472113 15 H 4.761438 4.167112 4.166373 3.167393 2.980114 16 H 4.167043 3.473615 2.980664 3.913838 4.166630 17 P 2.418407 2.418250 2.418333 1.816428 2.418264 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.167374 3.913936 0.000000 14 H 2.980235 4.166813 1.093266 0.000000 15 H 3.470689 4.166529 1.093285 1.780270 0.000000 16 H 4.166480 4.762010 1.093292 1.780148 1.780275 17 P 2.418065 2.418815 1.816441 2.418125 2.418290 16 17 16 H 0.000000 17 P 2.418658 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071313 1.800649 0.228286 2 1 0 -0.765410 2.130689 0.849713 3 1 0 1.009068 2.077151 0.717568 4 1 0 0.014226 2.302051 -0.741532 5 6 0 -1.562132 -0.445919 -0.812866 6 1 0 -1.628728 0.045050 -1.787403 7 1 0 -1.611975 -1.528714 -0.955331 8 1 0 -2.407029 -0.128608 -0.195818 9 6 0 1.394982 -0.535049 -1.033069 10 1 0 2.339303 -0.270035 -0.550080 11 1 0 1.359221 -1.618476 -1.174703 12 1 0 1.345330 -0.046342 -2.009773 13 6 0 0.095864 -0.819775 1.617833 14 1 0 0.052947 -1.904537 1.488681 15 1 0 1.034144 -0.556925 2.113627 16 1 0 -0.740317 -0.502786 2.246807 17 15 0 -0.000063 0.000136 -0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3094066 3.3090274 3.3083288 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89087 -0.89087 -0.89083 -0.73301 -0.63377 Alpha occ. eigenvalues -- -0.63376 -0.63373 -0.60228 -0.60226 -0.57878 Alpha occ. eigenvalues -- -0.57877 -0.57875 -0.53931 -0.53928 -0.53926 Alpha virt. eigenvalues -- -0.11009 -0.11005 -0.11001 -0.10153 -0.05101 Alpha virt. eigenvalues -- -0.04128 -0.04126 -0.03826 -0.03825 -0.03820 Alpha virt. eigenvalues -- 0.00636 0.00638 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02560 0.19718 0.19723 0.19726 0.24758 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43573 0.43581 0.43583 Alpha virt. eigenvalues -- 0.46732 0.46737 0.46745 0.47403 0.56966 Alpha virt. eigenvalues -- 0.56969 0.57676 0.57689 0.57699 0.68544 Alpha virt. eigenvalues -- 0.68547 0.68553 0.69735 0.69740 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71615 0.71620 0.71624 0.74110 Alpha virt. eigenvalues -- 0.74111 0.81612 0.81617 0.81619 1.09555 Alpha virt. eigenvalues -- 1.09565 1.09589 1.22824 1.22825 1.22826 Alpha virt. eigenvalues -- 1.23839 1.30721 1.30725 1.50548 1.50583 Alpha virt. eigenvalues -- 1.50594 1.75109 1.85231 1.85232 1.85234 Alpha virt. eigenvalues -- 1.85330 1.87434 1.87437 1.88007 1.88009 Alpha virt. eigenvalues -- 1.88013 1.93274 1.93277 1.93279 1.96533 Alpha virt. eigenvalues -- 1.96537 1.96543 2.14679 2.14685 2.14686 Alpha virt. eigenvalues -- 2.19106 2.19106 2.19115 2.19409 2.19413 Alpha virt. eigenvalues -- 2.41968 2.47508 2.47510 2.47519 2.61139 Alpha virt. eigenvalues -- 2.61142 2.65369 2.65372 2.65374 2.67388 Alpha virt. eigenvalues -- 2.67391 2.67398 2.95835 3.00659 3.00661 Alpha virt. eigenvalues -- 3.00665 3.22463 3.22464 3.22467 3.24338 Alpha virt. eigenvalues -- 3.24339 3.25160 3.25163 3.25165 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27338 4.27344 4.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135659 0.377520 0.377514 0.377537 -0.032252 -0.001796 2 H 0.377520 0.484068 -0.016363 -0.016356 -0.001795 -0.000138 3 H 0.377514 -0.016363 0.484066 -0.016361 0.001668 0.000006 4 H 0.377537 -0.016356 -0.016361 0.484035 -0.001794 0.000786 5 C -0.032252 -0.001795 0.001668 -0.001794 5.135622 0.377530 6 H -0.001796 -0.000138 0.000006 0.000786 0.377530 0.484058 7 H 0.001668 0.000006 -0.000029 0.000006 0.377508 -0.016357 8 H -0.001791 0.000783 0.000005 -0.000137 0.377515 -0.016365 9 C -0.032269 0.001669 -0.001799 -0.001790 -0.032236 -0.001785 10 H -0.001797 0.000006 0.000785 -0.000137 0.001667 0.000005 11 H 0.001669 -0.000029 0.000006 0.000006 -0.001798 -0.000137 12 H -0.001788 0.000006 -0.000137 0.000783 -0.001787 0.000781 13 C -0.032266 -0.001796 -0.001797 0.001668 -0.032274 0.001669 14 H 0.001669 0.000006 0.000006 -0.000029 -0.001798 0.000006 15 H -0.001794 -0.000137 0.000785 0.000006 0.001669 -0.000029 16 H -0.001793 0.000785 -0.000138 0.000006 -0.001793 0.000006 17 P 0.345266 -0.021438 -0.021426 -0.021453 0.345275 -0.021463 7 8 9 10 11 12 1 C 0.001668 -0.001791 -0.032269 -0.001797 0.001669 -0.001788 2 H 0.000006 0.000783 0.001669 0.000006 -0.000029 0.000006 3 H -0.000029 0.000005 -0.001799 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001790 -0.000137 0.000006 0.000783 5 C 0.377508 0.377515 -0.032236 0.001667 -0.001798 -0.001787 6 H -0.016357 -0.016365 -0.001785 0.000005 -0.000137 0.000781 7 H 0.484057 -0.016361 -0.001801 0.000006 0.000786 -0.000138 8 H -0.016361 0.484051 0.001667 -0.000029 0.000006 0.000006 9 C -0.001801 0.001667 5.135723 0.377506 0.377508 0.377543 10 H 0.000006 -0.000029 0.377506 0.484062 -0.016366 -0.016370 11 H 0.000786 0.000006 0.377508 -0.016366 0.484083 -0.016357 12 H -0.000138 0.000006 0.377543 -0.016370 -0.016357 0.484006 13 C -0.001794 -0.001801 -0.032288 -0.001798 -0.001797 0.001667 14 H 0.000785 -0.000138 -0.001795 -0.000137 0.000787 0.000006 15 H 0.000006 0.000006 -0.001797 0.000788 -0.000138 0.000006 16 H -0.000137 0.000786 0.001668 0.000006 0.000006 -0.000029 17 P -0.021431 -0.021429 0.345261 -0.021416 -0.021435 -0.021442 13 14 15 16 17 1 C -0.032266 0.001669 -0.001794 -0.001793 0.345266 2 H -0.001796 0.000006 -0.000137 0.000785 -0.021438 3 H -0.001797 0.000006 0.000785 -0.000138 -0.021426 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021453 5 C -0.032274 -0.001798 0.001669 -0.001793 0.345275 6 H 0.001669 0.000006 -0.000029 0.000006 -0.021463 7 H -0.001794 0.000785 0.000006 -0.000137 -0.021431 8 H -0.001801 -0.000138 0.000006 0.000786 -0.021429 9 C -0.032288 -0.001795 -0.001797 0.001668 0.345261 10 H -0.001798 -0.000137 0.000788 0.000006 -0.021416 11 H -0.001797 0.000787 -0.000138 0.000006 -0.021435 12 H 0.001667 0.000006 0.000006 -0.000029 -0.021442 13 C 5.135738 0.377501 0.377520 0.377520 0.345297 14 H 0.377501 0.484085 -0.016356 -0.016367 -0.021441 15 H 0.377520 -0.016356 0.484063 -0.016356 -0.021441 16 H 0.377520 -0.016367 -0.016356 0.484033 -0.021438 17 P 0.345297 -0.021441 -0.021441 -0.021438 13.150953 Mulliken charges: 1 1 C -0.510955 2 H 0.193206 3 H 0.193210 4 H 0.193225 5 C -0.510926 6 H 0.193224 7 H 0.193222 8 H 0.193227 9 C -0.510985 10 H 0.193221 11 H 0.193203 12 H 0.193245 13 C -0.510969 14 H 0.193215 15 H 0.193200 16 H 0.193235 17 P 0.725203 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068685 5 C 0.068747 9 C 0.068684 13 C 0.068681 17 P 0.725203 Electronic spatial extent (au): = 603.1211 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0003 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2609 YY= -31.2645 ZZ= -31.2656 XY= 0.0004 XZ= -0.0008 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0028 YY= -0.0008 ZZ= -0.0019 XY= 0.0004 XZ= -0.0008 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4709 YYY= 2.1740 ZZZ= 1.1221 XYY= 0.1648 XXY= -0.9164 XXZ= -1.7141 XZZ= 0.3050 YZZ= -1.2524 YYZ= 0.5850 XYZ= 0.0472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.9335 YYYY= -231.6029 ZZZZ= -237.9923 XXXY= 0.6104 XXXZ= 0.7211 YYYX= 0.7055 YYYZ= 1.6431 ZZZX= -0.7330 ZZZY= -6.4095 XXYY= -83.6462 XXZZ= -77.1300 YYZZ= -80.4362 XXYZ= 4.7601 YYXZ= -0.0035 ZZXY= -1.3092 N-N= 2.626778683725D+02 E-N=-1.693573027098D+03 KE= 4.978544565953D+02 1|1| IMPERIAL COLLEGE-SKCH-135-026|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| DS5517|16-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity||P ioni c liquids||1,1|C,-2.0530913682,0.4408915331,0.0001492058|H,-2.42547532 83,1.4687699526,0.0000382425|H,-2.4255233421,-0.0729029347,-0.89009925 58|H,-2.4260050972,-0.0729730485,0.8901424536|C,0.3689456701,1.2973921 855,1.4831717008|H,0.007341107,0.7891624159,2.3810311761|H,1.462175296 6,1.3002232512,1.4912951393|H,0.0100508591,2.3300773146,1.4896128293|C ,0.36877613,-1.2717559939,-0.0002158487|H,0.0082644889,-1.794070259,-0 .8904243192|H,1.4619745641,-1.2801010998,-0.0007221558|H,0.00901926,-1 .7951461535,0.8896662019|C,0.3689249352,1.2968988948,-1.4828050486|H,1 .4621595089,1.3015089402,-1.4897117246|H,0.0091870389,0.786827792,-2.3 804059824|H,0.0085084831,2.3290421282,-1.4910507775|P,-0.2367366658,0. 4407757112,0.0003282452||Version=EM64W-G09RevD.01|State=1-A|HF=-500.82 70282|RMSD=7.552e-009|RMSF=2.818e-005|Dipole=-0.0000861,-0.0001006,0.0 001157|Quadrupole=-0.0006605,0.0015512,-0.0008906,0.0004494,-0.000113, 0.001352|PG=C01 [X(C4H12P1)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:21:23 2019.