Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5860. 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-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_PCH34_O PT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- PCH34 ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.06112 0.74335 1.2574 H -0.29394 1.75272 1.25643 H -0.29715 0.24008 2.13105 H 1.13112 0.74164 1.25838 C 0.06109 -1.43454 0. H -0.29527 -1.93883 0.87384 H -0.29589 -1.93905 -0.87346 H 1.13109 -1.43455 -0.00038 C -1.99222 0.01741 0. H -2.34888 1.02622 0.00026 H -2.3489 -0.48677 -0.87378 H -2.3489 -0.48721 0.87352 C 0.06112 0.74335 -1.2574 H 1.13112 0.74351 -1.25731 H -0.29539 0.23884 -2.13106 H -0.2957 1.7521 -1.2575 P -0.45222 0.01739 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) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061119 0.743349 1.257405 2 1 0 -0.293937 1.752723 1.256427 3 1 0 -0.297150 0.240081 2.131055 4 1 0 1.131118 0.741643 1.258384 5 6 0 0.061093 -1.434539 0.000000 6 1 0 -0.295272 -1.938828 0.873840 7 1 0 -0.295888 -1.939046 -0.873463 8 1 0 1.131093 -1.434552 -0.000378 9 6 0 -1.992223 0.017412 0.000000 10 1 0 -2.348877 1.026222 0.000255 11 1 0 -2.348895 -0.486765 -0.873779 12 1 0 -2.348896 -0.487207 0.873524 13 6 0 0.061119 0.743349 -1.257405 14 1 0 1.131119 0.743507 -1.257306 15 1 0 -0.295393 0.238837 -2.131056 16 1 0 -0.295696 1.752103 -1.257504 17 15 0 -0.452223 0.017393 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 3.444313 2.733877 2.732078 0.000000 6 H 2.732803 3.711323 2.515599 3.060618 1.070000 7 H 3.444314 4.262111 3.711566 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514022 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514810 10 H 2.732860 2.515661 3.060704 3.711365 3.444314 11 H 3.444314 3.711595 3.710390 4.262112 2.733095 12 H 2.733095 3.063782 2.513960 3.710618 2.732861 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 2.733068 15 H 3.444314 3.710377 4.262111 3.711610 2.732886 16 H 2.733069 2.513932 3.710599 3.063742 3.444314 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 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514809 2.733095 14 H 3.710970 3.062642 2.514719 3.444314 3.711032 15 H 3.711014 2.514899 3.061843 2.733068 3.062558 16 H 4.262112 3.711074 3.710911 2.732887 2.514839 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 2.732860 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061928 3.710986 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 -0.885088 -0.183867 -1.246761 2 1 0 -1.671254 0.541896 -1.236241 3 1 0 -0.291726 -0.054191 -2.127673 4 1 0 -1.307246 -1.167059 -1.242624 5 6 0 1.129854 -1.046347 -0.013714 6 1 0 1.723396 -0.918823 -0.894819 7 1 0 1.745037 -0.918355 0.852350 8 1 0 0.706156 -2.028869 -0.008203 9 6 0 0.609814 1.414098 -0.007389 10 1 0 -0.175218 2.141104 0.001884 11 1 0 1.224577 1.541937 0.858997 12 1 0 1.203786 1.541774 -0.888182 13 6 0 -0.854580 -0.183884 1.267864 14 1 0 -1.278441 -1.166338 1.272901 15 1 0 -0.239575 -0.056325 2.134119 16 1 0 -1.639492 0.543249 1.277491 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 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 300.4471190790 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.625341737 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 -- -77.26879 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76736 -4.92661 -4.92661 -4.92661 -1.09642 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04974 Alpha virt. eigenvalues -- -0.04974 -0.03226 -0.03226 -0.03225 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04890 0.04890 Alpha virt. eigenvalues -- 0.14086 0.21231 0.21231 0.21231 0.27822 Alpha virt. eigenvalues -- 0.27822 0.34495 0.42845 0.42846 0.42846 Alpha virt. eigenvalues -- 0.49731 0.49731 0.49732 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79611 Alpha virt. eigenvalues -- 0.79611 1.08408 1.08408 1.08408 1.15484 Alpha virt. eigenvalues -- 1.23951 1.23951 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19406 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35814 2.35814 Alpha virt. eigenvalues -- 2.50144 2.50145 2.50145 2.52014 2.68217 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77096 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00676 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36260 3.36260 3.45621 Alpha virt. eigenvalues -- 4.37820 4.37820 4.37820 4.39352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121784 0.380900 0.380901 0.380899 -0.075332 -0.007331 2 H 0.380900 0.474701 -0.010418 -0.010419 0.005104 0.000108 3 H 0.380901 -0.010418 0.474705 -0.010419 -0.007330 0.000898 4 H 0.380899 -0.010419 -0.010419 0.474704 -0.007340 -0.000404 5 C -0.075332 0.005104 -0.007330 -0.007340 5.121742 0.380894 6 H -0.007331 0.000108 0.000898 -0.000404 0.380894 0.474708 7 H 0.005104 -0.000137 0.000107 0.000109 0.380902 -0.010420 8 H -0.007341 0.000108 -0.000398 0.000904 0.380911 -0.010420 9 C -0.075335 -0.007331 -0.007341 0.005104 -0.075335 -0.007337 10 H -0.007330 0.000898 -0.000404 0.000108 0.005104 0.000108 11 H 0.005104 0.000107 0.000109 -0.000137 -0.007340 -0.000400 12 H -0.007340 -0.000398 0.000904 0.000108 -0.007334 0.000901 13 C -0.075335 -0.007341 0.005104 -0.007330 -0.075337 0.005104 14 H -0.007330 -0.000404 0.000108 0.000898 -0.007337 0.000108 15 H 0.005104 0.000109 -0.000137 0.000107 -0.007330 0.000108 16 H -0.007341 0.000904 0.000108 -0.000398 0.005104 -0.000137 17 P 0.422696 -0.024383 -0.024389 -0.024387 0.422689 -0.024376 7 8 9 10 11 12 1 C 0.005104 -0.007341 -0.075335 -0.007330 0.005104 -0.007340 2 H -0.000137 0.000108 -0.007331 0.000898 0.000107 -0.000398 3 H 0.000107 -0.000398 -0.007341 -0.000404 0.000109 0.000904 4 H 0.000109 0.000904 0.005104 0.000108 -0.000137 0.000108 5 C 0.380902 0.380911 -0.075335 0.005104 -0.007340 -0.007334 6 H -0.010420 -0.010420 -0.007337 0.000108 -0.000400 0.000901 7 H 0.474714 -0.010420 -0.007332 0.000108 0.000901 -0.000402 8 H -0.010420 0.474717 0.005104 -0.000137 0.000108 0.000108 9 C -0.007332 0.005104 5.121773 0.380891 0.380902 0.380909 10 H 0.000108 -0.000137 0.380891 0.474701 -0.010419 -0.010419 11 H 0.000901 0.000108 0.380902 -0.010419 0.474706 -0.010419 12 H -0.000402 0.000108 0.380909 -0.010419 -0.010419 0.474711 13 C -0.007339 -0.007335 -0.075334 -0.007338 -0.007331 0.005104 14 H -0.000400 0.000901 0.005104 0.000108 0.000108 -0.000137 15 H 0.000901 -0.000402 -0.007340 -0.000400 0.000901 0.000108 16 H 0.000108 0.000108 -0.007334 0.000901 -0.000401 0.000108 17 P -0.024387 -0.024396 0.422696 -0.024373 -0.024388 -0.024397 13 14 15 16 17 1 C -0.075335 -0.007330 0.005104 -0.007341 0.422696 2 H -0.007341 -0.000404 0.000109 0.000904 -0.024383 3 H 0.005104 0.000108 -0.000137 0.000108 -0.024389 4 H -0.007330 0.000898 0.000107 -0.000398 -0.024387 5 C -0.075337 -0.007337 -0.007330 0.005104 0.422689 6 H 0.005104 0.000108 0.000108 -0.000137 -0.024376 7 H -0.007339 -0.000400 0.000901 0.000108 -0.024387 8 H -0.007335 0.000901 -0.000402 0.000108 -0.024396 9 C -0.075334 0.005104 -0.007340 -0.007334 0.422696 10 H -0.007338 0.000108 -0.000400 0.000901 -0.024373 11 H -0.007331 0.000108 0.000901 -0.000401 -0.024388 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024397 13 C 5.121784 0.380892 0.380900 0.380909 0.422695 14 H 0.380892 0.474699 -0.010419 -0.010419 -0.024376 15 H 0.380900 -0.010419 0.474705 -0.010419 -0.024386 16 H 0.380909 -0.010419 -0.010419 0.474708 -0.024396 17 P 0.422695 -0.024376 -0.024386 -0.024396 13.246664 Mulliken charges: 1 1 C -0.432478 2 H 0.197891 3 H 0.197891 4 H 0.197893 5 C -0.432436 6 H 0.197887 7 H 0.197882 8 H 0.197878 9 C -0.432467 10 H 0.197893 11 H 0.197889 12 H 0.197885 13 C -0.432474 14 H 0.197895 15 H 0.197890 16 H 0.197886 17 P 0.355192 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161197 5 C 0.161212 9 C 0.161201 13 C 0.161199 17 P 0.355192 Electronic spatial extent (au): = 472.0873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8598 YY= -31.8598 ZZ= -31.8598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1488 YYY= -0.7014 ZZZ= -0.0421 XYY= -1.0001 XXY= 0.4571 XXZ= 0.0306 XZZ= 1.1486 YZZ= 0.2445 YYZ= 0.0115 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1257 YYYY= -186.1278 ZZZZ= -186.6553 XXXY= -2.4934 XXXZ= 0.1363 YYYX= 1.1612 YYYZ= -0.0083 ZZZX= -0.0683 ZZZY= -0.0549 XXYY= -60.8430 XXZZ= -60.3153 YYZZ= -66.3134 XXYZ= 0.0631 YYXZ= -0.0679 ZZXY= 1.3324 N-N= 3.004471190790D+02 E-N=-1.770961502967D+03 KE= 5.008178121707D+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 0.064750961 0.091592807 0.158619018 2 1 -0.001213829 0.017724637 0.008230354 3 1 -0.001232400 -0.001721317 0.019468070 4 1 0.017118547 0.004747564 0.008244850 5 6 0.064753180 -0.183132531 0.000000734 6 1 -0.001220557 -0.015986095 0.011234295 7 1 -0.001230670 -0.015987563 -0.011225659 8 1 0.017109723 -0.009502274 -0.000004493 9 6 -0.194263045 0.000005462 -0.000001133 10 1 -0.014667708 0.012973895 0.000003548 11 1 -0.014672786 -0.006480722 -0.011233798 12 1 -0.014673096 -0.006488043 0.011228101 13 6 0.064752680 0.091581045 -0.158612465 14 1 0.017120849 0.004761208 -0.008236827 15 1 -0.001218033 -0.001731930 -0.019466828 16 1 -0.001226346 0.017722027 -0.008241585 17 15 0.000012530 -0.000078169 -0.000006183 ------------------------------------------------------------------- Cartesian Forces: Max 0.194263045 RMS 0.055226682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238293198 RMS 0.053285781 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=-2.60685739D-01 EMin= 4.60355369D-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)= 0.07365142 RMS(Int)= 0.00007498 Iteration 2 RMS(Cart)= 0.00006004 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23829 0.00000 0.14452 0.14452 3.05470 R5 2.02201 0.01712 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R7 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R8 2.91018 0.23823 0.00000 0.14448 0.14448 3.05466 R9 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R12 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R13 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R14 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R15 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R16 2.91018 0.23829 0.00000 0.14451 0.14451 3.05469 A1 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A2 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A3 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A4 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A5 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A6 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A7 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A8 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A9 1.91063 0.00961 0.00000 0.01259 0.01250 1.92314 A10 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89797 A11 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A12 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A13 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A14 1.91063 -0.00961 0.00000 -0.01259 -0.01268 1.89796 A15 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A16 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A17 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A18 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A19 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A20 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A21 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A22 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A23 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A24 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 3.13965 0.00001 0.00000 0.00001 0.00001 3.13967 D2 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04911 D3 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D4 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D5 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D6 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D7 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D8 3.13965 0.00001 0.00000 0.00002 0.00002 3.13968 D9 -1.04914 0.00000 0.00000 0.00001 0.00001 -1.04913 D10 1.04682 0.00000 0.00000 0.00000 0.00000 1.04682 D11 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D12 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D13 3.14122 0.00000 0.00000 0.00000 0.00000 3.14121 D14 1.04682 0.00000 0.00000 0.00000 0.00000 1.04682 D15 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D16 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D17 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D18 1.04682 0.00000 0.00000 0.00000 0.00000 1.04682 D19 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04694 D20 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D21 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D22 3.14134 -0.00001 0.00000 -0.00001 -0.00001 3.14133 D23 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D24 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D25 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D26 1.04694 0.00000 0.00000 0.00000 0.00000 1.04695 D27 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D28 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D29 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D30 3.14140 -0.00001 0.00000 -0.00001 -0.00001 3.14139 D31 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D32 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D33 -1.04739 -0.00001 0.00000 -0.00001 -0.00001 -1.04740 D34 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D35 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D36 1.04700 -0.00001 0.00000 -0.00001 -0.00001 1.04699 Item Value Threshold Converged? Maximum Force 0.238293 0.000450 NO RMS Force 0.053286 0.000300 NO Maximum Displacement 0.173467 0.001800 NO RMS Displacement 0.073658 0.001200 NO Predicted change in Energy=-1.158212D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086608 0.779394 1.319846 2 1 0 -0.264703 1.798367 1.330551 3 1 0 -0.267897 0.281436 2.207656 4 1 0 1.164410 0.784447 1.332511 5 6 0 0.086584 -1.506634 -0.000001 6 1 0 -0.266027 -2.025835 0.876319 7 1 0 -0.266649 -2.026049 -0.875943 8 1 0 1.164383 -1.520127 -0.000381 9 6 0 -2.068690 0.017410 0.000001 10 1 0 -2.440640 1.029092 0.000258 11 1 0 -2.440689 -0.488190 -0.876257 12 1 0 -2.440691 -0.488635 0.876000 13 6 0 0.086610 0.779390 -1.319844 14 1 0 1.164415 0.786299 -1.331432 15 1 0 -0.266142 0.280189 -2.207654 16 1 0 -0.266450 1.797747 -1.331630 17 15 0 -0.452220 0.017381 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077887 0.000000 3 H 1.077888 1.752257 0.000000 4 H 1.077889 1.752256 1.752257 0.000000 5 C 2.639682 3.580056 2.862971 2.861179 0.000000 6 H 2.861883 3.851084 2.663825 3.186211 1.077887 7 H 3.580054 4.415289 3.851373 3.850205 1.077886 8 H 2.862236 3.850463 3.189433 2.662266 1.077884 9 C 2.639681 2.862960 2.861172 3.580064 2.639680 10 H 2.861930 2.663863 3.186285 3.851122 3.580051 11 H 3.580065 3.851397 3.850178 4.415314 2.862195 12 H 2.862190 3.189344 2.662207 3.850440 2.861960 13 C 2.639690 2.861176 3.580069 2.862982 2.639676 14 H 2.861991 3.186348 3.851175 2.663943 2.862162 15 H 3.580069 3.850163 4.415311 3.851431 2.861972 16 H 2.862170 2.662181 3.850422 3.189324 3.580056 17 P 1.616475 2.231017 2.231019 2.231024 1.616456 6 7 8 9 10 6 H 0.000000 7 H 1.752262 0.000000 8 H 1.752260 1.752260 0.000000 9 C 2.862233 2.861879 3.580053 0.000000 10 H 3.850845 3.850695 4.415282 1.077890 0.000000 11 H 3.188264 2.662980 3.850792 1.077888 1.752262 12 H 2.663108 3.187382 3.850789 1.077888 1.752262 13 C 3.580052 2.862224 2.861880 2.639682 2.862169 14 H 3.850769 3.188215 2.662949 3.580066 3.850814 15 H 3.850797 2.663116 3.187412 2.862161 3.188130 16 H 4.415294 3.850853 3.850688 2.861976 2.663054 17 P 2.230993 2.230990 2.230994 1.616470 2.231003 11 12 13 14 15 11 H 0.000000 12 H 1.752257 0.000000 13 C 2.861952 3.580065 0.000000 14 H 3.850751 4.415314 1.077890 0.000000 15 H 2.663020 3.850802 1.077888 1.752258 0.000000 16 H 3.187505 3.850779 1.077888 1.752257 1.752256 17 P 2.231017 2.231019 1.616473 2.231021 2.231015 16 17 16 H 0.000000 17 P 2.231021 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 -1.338065 -0.704787 0.570823 2 1 0 -1.527408 -0.380228 1.581095 3 1 0 -2.185995 -0.444017 -0.041433 4 1 0 -1.224551 -1.776675 0.566888 5 6 0 0.269010 -0.500550 -1.513287 6 1 0 -0.564525 -0.239853 -2.145028 7 1 0 1.159406 -0.036836 -1.905721 8 1 0 0.397861 -1.570508 -1.533811 9 6 0 -0.189960 1.605231 0.010834 10 1 0 -0.370465 1.951658 1.015450 11 1 0 0.696677 2.087305 -0.367746 12 1 0 -1.027234 1.884923 -0.607702 13 6 0 1.259013 -0.399892 0.931637 14 1 0 1.396138 -1.469023 0.932855 15 1 0 2.158413 0.064258 0.560846 16 1 0 1.091675 -0.070984 1.944385 17 15 0 0.000001 -0.000002 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0840201 4.0840031 4.0839936 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 288.4803432734 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: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_PCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.731419 -0.098425 -0.645345 -0.197149 Ang= -85.99 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=48791656. 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) = -500.737348251 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.037265830 0.052690803 0.091267811 2 1 -0.001270026 0.011668250 0.004651907 3 1 -0.001279157 -0.001794729 0.012435990 4 1 0.011425939 0.002682055 0.004660823 5 6 0.037253478 -0.105404793 -0.000003097 6 1 -0.001269456 -0.009866410 0.007779876 7 1 -0.001275567 -0.009874676 -0.007775392 8 1 0.011427539 -0.005377335 -0.000002952 9 6 -0.111782389 0.000006740 -0.000002372 10 1 -0.008880140 0.008979817 0.000006943 11 1 -0.008878766 -0.004486761 -0.007777791 12 1 -0.008874363 -0.004492449 0.007775963 13 6 0.037265529 0.052693318 -0.091271102 14 1 0.011431140 0.002687838 -0.004654274 15 1 -0.001270981 -0.001799384 -0.012432862 16 1 -0.001273641 0.011666868 -0.004658265 17 15 -0.000014970 0.000020850 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.111782389 RMS 0.031899853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138437132 RMS 0.031017747 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)= 0.10803215 RMS(Int)= 0.01970693 Iteration 2 RMS(Cart)= 0.03938438 RMS(Int)= 0.00024897 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R2 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R3 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R4 3.05470 0.13842 0.28903 0.00000 0.28903 3.34373 R5 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R6 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R7 2.03690 0.01149 0.02980 0.00000 0.02980 2.06670 R8 3.05466 0.13844 0.28896 0.00000 0.28896 3.34362 R9 2.03692 0.01149 0.02982 0.00000 0.02982 2.06674 R10 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R11 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R12 3.05469 0.13842 0.28901 0.00000 0.28901 3.34370 R13 2.03692 0.01150 0.02982 0.00000 0.02982 2.06674 R14 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R15 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R16 3.05469 0.13842 0.28903 0.00000 0.28903 3.34372 A1 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A2 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A3 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A4 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87214 A5 1.92315 0.00520 0.02503 0.00000 0.02455 1.94770 A6 1.92315 0.00519 0.02504 0.00000 0.02456 1.94772 A7 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A8 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A9 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A10 1.89797 -0.00533 -0.02533 0.00000 -0.02578 1.87219 A11 1.92313 0.00520 0.02500 0.00000 0.02453 1.94766 A12 1.92314 0.00519 0.02502 0.00000 0.02454 1.94768 A13 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A14 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87216 A15 1.92313 0.00520 0.02500 0.00000 0.02452 1.94765 A16 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A17 1.92315 0.00519 0.02504 0.00000 0.02456 1.94771 A18 1.92315 0.00519 0.02504 0.00000 0.02457 1.94772 A19 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87214 A20 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A21 1.92315 0.00519 0.02504 0.00000 0.02456 1.94771 A22 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A23 1.92315 0.00520 0.02503 0.00000 0.02455 1.94770 A24 1.92315 0.00520 0.02504 0.00000 0.02456 1.94772 A25 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A26 1.91063 0.00000 -0.00002 0.00000 -0.00002 1.91061 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00002 0.00000 0.00002 1.91066 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91063 0.00001 -0.00001 0.00000 -0.00001 1.91062 D1 3.13967 0.00001 0.00003 0.00000 0.00003 3.13970 D2 -1.04911 0.00000 0.00005 0.00000 0.00005 -1.04907 D3 1.04527 0.00001 0.00002 0.00000 0.00002 1.04529 D4 -1.04912 0.00001 0.00003 0.00000 0.00003 -1.04910 D5 1.04528 0.00000 0.00004 0.00000 0.00004 1.04532 D6 3.13966 0.00001 0.00002 0.00000 0.00002 3.13968 D7 1.04527 0.00001 0.00003 0.00000 0.00003 1.04530 D8 3.13968 0.00000 0.00004 0.00000 0.00004 3.13972 D9 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04911 D10 1.04682 0.00000 0.00000 0.00000 0.00000 1.04682 D11 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D12 3.14122 -0.00001 0.00000 0.00000 0.00000 3.14122 D13 3.14121 0.00000 -0.00001 0.00000 -0.00001 3.14120 D14 1.04682 0.00000 -0.00001 0.00000 -0.00001 1.04681 D15 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04758 D16 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04758 D17 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D18 1.04682 0.00000 0.00000 0.00000 0.00000 1.04682 D19 1.04694 0.00000 -0.00001 0.00000 -0.00001 1.04693 D20 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D21 -1.04745 0.00000 0.00001 0.00000 0.00001 -1.04744 D22 3.14133 0.00000 -0.00002 0.00000 -0.00002 3.14131 D23 -1.04745 0.00000 -0.00001 0.00000 -0.00001 -1.04746 D24 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D25 -1.04745 0.00000 -0.00001 0.00000 -0.00001 -1.04746 D26 1.04695 0.00000 0.00001 0.00000 0.00001 1.04695 D27 3.14135 0.00000 0.00001 0.00000 0.00001 3.14136 D28 1.04701 0.00000 0.00001 0.00000 0.00001 1.04702 D29 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04740 D30 3.14139 0.00000 -0.00002 0.00000 -0.00002 3.14137 D31 3.14140 0.00000 0.00001 0.00000 0.00001 3.14141 D32 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04699 D33 -1.04740 0.00000 -0.00002 0.00000 -0.00002 -1.04742 D34 -1.04739 0.00000 0.00001 0.00000 0.00001 -1.04738 D35 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14139 D36 1.04699 0.00000 -0.00002 0.00000 -0.00002 1.04697 Item Value Threshold Converged? Maximum Force 0.138437 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346730 0.001800 NO RMS Displacement 0.147237 0.001200 NO Predicted change in Energy=-4.724335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137583 0.851482 1.444728 2 1 0 -0.206042 1.889196 1.478853 3 1 0 -0.209197 0.364422 2.360489 4 1 0 1.230495 0.870087 1.480818 5 6 0 0.137567 -1.650825 -0.000005 6 1 0 -0.207340 -2.199667 0.880851 7 1 0 -0.207972 -2.199874 -0.880480 8 1 0 1.230467 -1.691342 -0.000388 9 6 0 -2.221622 0.017407 0.000003 10 1 0 -2.624060 1.034344 0.000263 11 1 0 -2.624168 -0.490792 -0.880787 12 1 0 -2.624172 -0.491244 0.880529 13 6 0 0.137590 0.851471 -1.444722 14 1 0 1.230508 0.871914 -1.479738 15 1 0 -0.207447 0.363171 -2.360479 16 1 0 -0.207764 1.888577 -1.479935 17 15 0 -0.452213 0.017354 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093660 0.000000 3 H 1.093665 1.761314 0.000000 4 H 1.093666 1.761314 1.761316 0.000000 5 C 2.889428 3.851861 3.123043 3.121270 0.000000 6 H 3.121929 4.132361 2.960386 3.442488 1.093662 7 H 3.851853 4.720905 4.132734 4.131534 1.093659 8 H 3.122293 4.131823 3.445655 2.958866 1.093651 9 C 2.889422 3.123004 3.121245 3.851882 2.889424 10 H 3.121953 2.960374 3.442532 4.132387 3.851846 11 H 3.851881 4.132745 4.131507 4.720975 3.122281 12 H 3.122263 3.445553 2.958809 4.131831 3.122046 13 C 2.889450 3.121257 3.851897 3.123071 2.889410 14 H 3.122083 3.442644 4.132511 2.960557 3.122233 15 H 3.851895 4.131491 4.720968 4.132821 3.122027 16 H 3.122256 2.958788 4.131817 3.445573 3.851859 17 P 1.769425 2.398206 2.398212 2.398225 1.769368 6 7 8 9 10 6 H 0.000000 7 H 1.761331 0.000000 8 H 1.761326 1.761328 0.000000 9 C 3.122282 3.121918 3.851850 0.000000 10 H 4.132166 4.131991 4.720884 1.093671 0.000000 11 H 3.444515 2.959555 4.132147 1.093664 1.761331 12 H 2.959694 3.443630 4.132130 1.093663 1.761330 13 C 3.851845 3.122257 3.121919 2.889425 3.122200 14 H 4.132118 3.444447 2.959519 3.851885 4.132128 15 H 4.132113 2.959661 3.443639 3.122231 3.444357 16 H 4.720917 4.132164 4.131996 3.122038 2.959593 17 P 2.398134 2.398124 2.398136 1.769409 2.398163 11 12 13 14 15 11 H 0.000000 12 H 1.761316 0.000000 13 C 3.122019 3.851883 0.000000 14 H 4.132098 4.720976 1.093670 0.000000 15 H 2.959608 4.132156 1.093663 1.761317 0.000000 16 H 3.443746 4.132114 1.093663 1.761315 1.761313 17 P 2.398206 2.398209 1.769418 2.398218 2.398200 16 17 16 H 0.000000 17 P 2.398216 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 -1.459715 -0.739638 0.673052 2 1 0 -1.710500 -0.318094 1.650548 3 1 0 -2.325147 -0.587037 0.022019 4 1 0 -1.339707 -1.818548 0.805933 5 6 0 0.355023 -0.723206 -1.575336 6 1 0 -0.466078 -0.572164 -2.281788 7 1 0 1.253227 -0.289615 -2.024020 8 1 0 0.520190 -1.801342 -1.495236 9 6 0 -0.256203 1.739969 -0.194052 10 1 0 -0.479088 2.222984 0.761528 11 1 0 0.627451 2.233176 -0.608783 12 1 0 -1.091825 1.951198 -0.867266 13 6 0 1.360889 -0.277118 1.096355 14 1 0 1.550013 -1.344493 1.241461 15 1 0 2.283788 0.166843 0.712617 16 1 0 1.177638 0.157174 2.083223 17 15 0 0.000005 -0.000008 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4484043 3.4483642 3.4483444 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 267.4194978737 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: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_PCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998182 0.057048 0.013019 -0.014456 Ang= 6.91 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=48791656. 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) = -500.822928259 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.008434186 0.011917420 0.020649216 2 1 -0.001384399 0.000143399 -0.002172958 3 1 -0.001380999 -0.001953809 -0.000965666 4 1 0.000591064 -0.001257122 -0.002180198 5 6 0.008422676 -0.023859927 0.000005432 6 1 -0.001382320 0.001814600 0.001210575 7 1 -0.001380137 0.001805456 -0.001210253 8 1 0.000602419 0.002505475 -0.000004447 9 6 -0.025299104 0.000010248 -0.000002938 10 1 0.002167081 0.001390102 0.000000676 11 1 0.002170138 -0.000696946 -0.001211559 12 1 0.002167781 -0.000697649 0.001210901 13 6 0.008440745 0.011920397 -0.020655020 14 1 0.000592783 -0.001259494 0.002176884 15 1 -0.001380016 -0.001957117 0.000966949 16 1 -0.001381943 0.000140776 0.002175535 17 15 0.000000044 0.000034188 0.000006872 ------------------------------------------------------------------- Cartesian Forces: Max 0.025299104 RMS 0.007194355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018807694 RMS 0.004372242 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16259 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.41176 0.64821 0.64821 0.64821 RFO step: Lambda=-1.75585632D-03 EMin= 4.60355369D-02 Quartic linear search produced a step of 0.22331. Iteration 1 RMS(Cart)= 0.02494736 RMS(Int)= 0.00013990 Iteration 2 RMS(Cart)= 0.00013264 RMS(Int)= 0.00008745 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 0.00050 0.00666 -0.00191 0.00475 2.07146 R2 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07146 R3 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R4 3.34373 0.01878 0.06455 0.00851 0.07305 3.41678 R5 2.06672 0.00050 0.00666 -0.00192 0.00473 2.07145 R6 2.06672 0.00050 0.00666 -0.00191 0.00475 2.07146 R7 2.06670 0.00051 0.00665 -0.00189 0.00476 2.07146 R8 3.34362 0.01881 0.06453 0.00856 0.07308 3.41670 R9 2.06674 0.00049 0.00666 -0.00194 0.00472 2.07146 R10 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R11 2.06672 0.00050 0.00666 -0.00191 0.00474 2.07147 R12 3.34370 0.01879 0.06454 0.00854 0.07308 3.41678 R13 2.06674 0.00050 0.00666 -0.00193 0.00473 2.07147 R14 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R15 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R16 3.34372 0.01878 0.06454 0.00852 0.07306 3.41678 A1 1.87215 0.00261 -0.00576 0.02120 0.01528 1.88743 A2 1.87215 0.00261 -0.00576 0.02122 0.01530 1.88745 A3 1.94770 -0.00242 0.00548 -0.01970 -0.01438 1.93332 A4 1.87214 0.00261 -0.00576 0.02122 0.01530 1.88745 A5 1.94770 -0.00243 0.00548 -0.01972 -0.01441 1.93330 A6 1.94772 -0.00243 0.00549 -0.01978 -0.01446 1.93326 A7 1.87218 0.00261 -0.00576 0.02120 0.01528 1.88746 A8 1.87218 0.00261 -0.00576 0.02121 0.01530 1.88748 A9 1.94767 -0.00243 0.00548 -0.01975 -0.01444 1.93323 A10 1.87219 0.00260 -0.00576 0.02115 0.01524 1.88743 A11 1.94766 -0.00242 0.00548 -0.01969 -0.01437 1.93329 A12 1.94768 -0.00242 0.00548 -0.01969 -0.01437 1.93331 A13 1.87216 0.00261 -0.00576 0.02119 0.01527 1.88743 A14 1.87216 0.00261 -0.00576 0.02118 0.01526 1.88742 A15 1.94765 -0.00242 0.00548 -0.01967 -0.01436 1.93329 A16 1.87215 0.00261 -0.00576 0.02120 0.01528 1.88743 A17 1.94771 -0.00243 0.00549 -0.01975 -0.01443 1.93329 A18 1.94772 -0.00243 0.00549 -0.01971 -0.01439 1.93333 A19 1.87214 0.00261 -0.00576 0.02121 0.01529 1.88743 A20 1.87214 0.00261 -0.00576 0.02123 0.01530 1.88744 A21 1.94771 -0.00243 0.00548 -0.01974 -0.01442 1.93329 A22 1.87215 0.00261 -0.00576 0.02123 0.01530 1.88745 A23 1.94770 -0.00243 0.00548 -0.01974 -0.01443 1.93327 A24 1.94772 -0.00243 0.00549 -0.01973 -0.01441 1.93331 A25 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A26 1.91061 0.00000 0.00000 0.00003 0.00002 1.91063 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 A28 1.91066 0.00000 0.00000 -0.00002 -0.00001 1.91064 A29 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91061 A30 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 D1 3.13970 0.00000 0.00001 0.00006 0.00007 3.13976 D2 -1.04907 0.00000 0.00001 0.00005 0.00006 -1.04901 D3 1.04529 0.00001 0.00000 0.00009 0.00010 1.04539 D4 -1.04910 0.00000 0.00001 0.00007 0.00008 -1.04902 D5 1.04532 0.00000 0.00001 0.00006 0.00007 1.04539 D6 3.13968 0.00001 0.00000 0.00011 0.00011 3.13979 D7 1.04530 0.00000 0.00001 0.00006 0.00006 1.04536 D8 3.13972 0.00000 0.00001 0.00005 0.00006 3.13977 D9 -1.04911 0.00001 0.00000 0.00009 0.00009 -1.04901 D10 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04682 D11 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04759 D12 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D13 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14120 D14 1.04681 0.00000 0.00000 -0.00002 -0.00002 1.04679 D15 -1.04758 0.00000 0.00000 -0.00002 -0.00002 -1.04760 D16 -1.04758 0.00000 0.00000 -0.00002 -0.00002 -1.04760 D17 3.14122 0.00000 0.00000 -0.00004 -0.00004 3.14118 D18 1.04682 0.00000 0.00000 -0.00004 -0.00004 1.04679 D19 1.04693 0.00000 0.00000 0.00001 0.00001 1.04694 D20 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D21 -1.04744 0.00000 0.00000 -0.00002 -0.00002 -1.04746 D22 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D23 -1.04746 0.00000 0.00000 0.00000 0.00000 -1.04746 D24 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04692 D25 -1.04746 0.00000 0.00000 0.00000 0.00000 -1.04746 D26 1.04695 0.00000 0.00000 -0.00001 0.00000 1.04695 D27 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14133 D28 1.04702 0.00000 0.00000 -0.00002 -0.00002 1.04700 D29 -1.04740 0.00000 0.00000 0.00000 0.00000 -1.04739 D30 3.14137 0.00000 0.00000 0.00002 0.00002 3.14139 D31 3.14141 0.00000 0.00000 -0.00004 -0.00004 3.14137 D32 1.04699 0.00000 0.00000 -0.00002 -0.00002 1.04697 D33 -1.04742 0.00000 0.00000 0.00001 0.00000 -1.04742 D34 -1.04738 0.00000 0.00000 -0.00003 -0.00003 -1.04741 D35 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14138 D36 1.04697 0.00000 0.00000 0.00001 0.00001 1.04698 Item Value Threshold Converged? Maximum Force 0.018808 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.073099 0.001800 NO RMS Displacement 0.024846 0.001200 NO Predicted change in Energy=-1.884575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150478 0.869720 1.476301 2 1 0 -0.201561 1.907619 1.496904 3 1 0 -0.204632 0.370751 2.385432 4 1 0 1.246365 0.880486 1.498715 5 6 0 0.150447 -1.687259 -0.000006 6 1 0 -0.202851 -2.224399 0.887824 7 1 0 -0.203484 -2.224668 -0.887426 8 1 0 1.246337 -1.712124 -0.000425 9 6 0 -2.260305 0.017416 -0.000001 10 1 0 -2.648998 1.042357 0.000260 11 1 0 -2.649017 -0.494805 -0.887766 12 1 0 -2.649067 -0.495270 0.887474 13 6 0 0.150497 0.869699 -1.476285 14 1 0 1.246389 0.882274 -1.497684 15 1 0 -0.202919 0.369500 -2.385396 16 1 0 -0.203245 1.906999 -1.497930 17 15 0 -0.452222 0.017384 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096171 0.000000 3 H 1.096171 1.775234 0.000000 4 H 1.096169 1.775245 1.775243 0.000000 5 C 2.952562 3.909961 3.170457 3.168677 0.000000 6 H 3.169340 4.176668 2.996270 3.480477 1.096166 7 H 3.909952 4.770831 4.177055 4.175848 1.096170 8 H 3.169786 4.176235 3.483674 2.994836 1.096172 9 C 2.952586 3.170492 3.168742 3.909958 2.952565 10 H 3.169475 2.996426 3.480665 4.176772 3.909948 11 H 3.909976 4.177120 4.175886 4.770819 3.169710 12 H 3.169758 3.483614 2.994851 4.176208 3.169501 13 C 2.952586 3.168765 3.909977 3.170436 2.952530 14 H 3.169506 3.480725 4.176805 2.996400 3.169641 15 H 3.909964 4.175891 4.770828 4.177063 3.169418 16 H 3.169719 2.994834 4.176189 3.483530 3.909931 17 P 1.808083 2.424153 2.424131 2.424101 1.808042 6 7 8 9 10 6 H 0.000000 7 H 1.775250 0.000000 8 H 1.775262 1.775233 0.000000 9 C 3.169714 3.169381 3.909967 0.000000 10 H 4.176494 4.176359 4.770828 1.096169 0.000000 11 H 3.482520 2.995506 4.176484 1.096172 1.775234 12 H 2.995641 3.481661 4.176514 1.096173 1.775231 13 C 3.909899 3.169726 3.169359 2.952586 3.169727 14 H 4.176405 3.482475 2.995444 3.909978 4.176542 15 H 4.176396 2.995601 3.481607 3.169686 3.482441 16 H 4.770772 4.176528 4.176345 3.169512 2.995644 17 P 2.424045 2.424089 2.424108 1.808082 2.424128 11 12 13 14 15 11 H 0.000000 12 H 1.775240 0.000000 13 C 3.169464 3.909995 0.000000 14 H 4.176425 4.770868 1.096173 0.000000 15 H 2.995549 4.176500 1.096169 1.775236 0.000000 16 H 3.481775 4.176493 1.096171 1.775246 1.775246 17 P 2.424126 2.424157 1.808080 2.424128 2.424107 16 17 16 H 0.000000 17 P 2.424139 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 -0.630269 -1.668209 0.298341 2 1 0 -1.030590 -1.756483 1.314973 3 1 0 -1.433067 -1.912356 -0.406994 4 1 0 0.166376 -2.411719 0.179441 5 6 0 0.653323 0.105475 -1.682582 6 1 0 -0.129456 -0.113902 -2.417913 7 1 0 1.041419 1.110138 -1.886602 8 1 0 1.469349 -0.611762 -1.828410 9 6 0 -1.340919 1.195957 0.201956 10 1 0 -1.753434 1.149780 1.216493 11 1 0 -0.981440 2.216415 0.025791 12 1 0 -2.152727 0.993051 -0.506135 13 6 0 1.317868 0.366772 1.182298 14 1 0 2.143205 -0.347078 1.078228 15 1 0 1.716153 1.375041 1.019973 16 1 0 0.944231 0.308920 2.211200 17 15 0 -0.000003 -0.000001 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3250977 3.3250861 3.3250182 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 263.1402480761 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: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_PCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931342 -0.134596 0.017163 -0.337922 Ang= -42.71 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=48791656. 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) = -500.826595818 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.002776871 0.003922886 0.006797456 2 1 -0.000288858 -0.001744584 -0.001463677 3 1 -0.000276520 -0.000403220 -0.002242063 4 1 -0.001547585 -0.000839990 -0.001467351 5 6 0.002776400 -0.007858198 0.000001022 6 1 -0.000279709 0.002133112 -0.000775929 7 1 -0.000284864 0.002140615 0.000778379 8 1 -0.001550081 0.001691673 0.000004293 9 6 -0.008331278 -0.000003071 0.000000919 10 1 0.002115810 -0.000894146 -0.000001209 11 1 0.002111625 0.000447403 0.000775751 12 1 0.002116007 0.000449675 -0.000776476 13 6 0.002771546 0.003922468 -0.006795646 14 1 -0.001550099 -0.000847682 0.001466924 15 1 -0.000280409 -0.000396583 0.002237092 16 1 -0.000280575 -0.001745090 0.001466451 17 15 0.000001721 0.000024732 -0.000005935 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331278 RMS 0.002584210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005129 RMS 0.001176752 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= -3.67D-03 DEPred=-1.88D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9222D-01 Trust test= 1.95D+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 0.08312 Eigenvalues --- 0.08312 0.08312 0.08394 0.08394 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14005 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 0.27851 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 0.38336 0.64821 0.64821 0.64821 RFO step: Lambda=-4.77229850D-04 EMin= 4.60354862D-02 Quartic linear search produced a step of 0.23154. Iteration 1 RMS(Cart)= 0.00543155 RMS(Int)= 0.00008648 Iteration 2 RMS(Cart)= 0.00007414 RMS(Int)= 0.00005406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R2 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R3 2.07146 -0.00159 0.00109 -0.00514 -0.00404 2.06742 R4 3.41678 0.00199 0.01691 -0.00088 0.01603 3.43282 R5 2.07145 -0.00158 0.00110 -0.00513 -0.00404 2.06742 R6 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R7 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06742 R8 3.41670 0.00201 0.01692 -0.00086 0.01606 3.43277 R9 2.07146 -0.00159 0.00109 -0.00514 -0.00404 2.06741 R10 2.07147 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R11 2.07147 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R12 3.41678 0.00199 0.01692 -0.00089 0.01603 3.43281 R13 2.07147 -0.00159 0.00110 -0.00515 -0.00405 2.06742 R14 2.07146 -0.00158 0.00110 -0.00513 -0.00404 2.06742 R15 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R16 3.41678 0.00199 0.01692 -0.00089 0.01603 3.43281 A1 1.88743 0.00172 0.00354 0.00944 0.01288 1.90031 A2 1.88745 0.00171 0.00354 0.00944 0.01289 1.90033 A3 1.93332 -0.00164 -0.00333 -0.00904 -0.01247 1.92085 A4 1.88745 0.00171 0.00354 0.00943 0.01287 1.90032 A5 1.93330 -0.00164 -0.00334 -0.00904 -0.01247 1.92082 A6 1.93326 -0.00163 -0.00335 -0.00897 -0.01242 1.92083 A7 1.88746 0.00171 0.00354 0.00940 0.01284 1.90030 A8 1.88748 0.00171 0.00354 0.00940 0.01284 1.90032 A9 1.93323 -0.00163 -0.00334 -0.00894 -0.01238 1.92085 A10 1.88743 0.00172 0.00353 0.00947 0.01290 1.90033 A11 1.93329 -0.00164 -0.00333 -0.00905 -0.01248 1.92081 A12 1.93331 -0.00164 -0.00333 -0.00902 -0.01245 1.92087 A13 1.88743 0.00172 0.00354 0.00945 0.01289 1.90032 A14 1.88742 0.00172 0.00353 0.00947 0.01290 1.90033 A15 1.93329 -0.00164 -0.00332 -0.00907 -0.01250 1.92080 A16 1.88743 0.00172 0.00354 0.00945 0.01289 1.90033 A17 1.93329 -0.00164 -0.00334 -0.00899 -0.01244 1.92085 A18 1.93333 -0.00164 -0.00333 -0.00904 -0.01248 1.92085 A19 1.88743 0.00171 0.00354 0.00942 0.01287 1.90030 A20 1.88744 0.00172 0.00354 0.00944 0.01288 1.90033 A21 1.93329 -0.00164 -0.00334 -0.00904 -0.01248 1.92081 A22 1.88745 0.00171 0.00354 0.00942 0.01287 1.90032 A23 1.93327 -0.00163 -0.00334 -0.00895 -0.01239 1.92088 A24 1.93331 -0.00164 -0.00334 -0.00903 -0.01246 1.92085 A25 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91063 0.00000 0.00001 -0.00001 -0.00001 1.91062 A27 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A28 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A29 1.91061 0.00000 -0.00001 0.00003 0.00002 1.91064 A30 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91063 D1 3.13976 0.00001 0.00002 0.00013 0.00014 3.13991 D2 -1.04901 0.00000 0.00001 0.00009 0.00010 -1.04890 D3 1.04539 0.00000 0.00002 0.00009 0.00011 1.04550 D4 -1.04902 0.00000 0.00002 0.00011 0.00012 -1.04889 D5 1.04539 0.00000 0.00002 0.00007 0.00008 1.04548 D6 3.13979 0.00000 0.00003 0.00006 0.00009 3.13988 D7 1.04536 0.00001 0.00001 0.00011 0.00013 1.04549 D8 3.13977 0.00000 0.00001 0.00007 0.00009 3.13986 D9 -1.04901 0.00000 0.00002 0.00007 0.00009 -1.04892 D10 1.04682 0.00000 0.00000 -0.00001 -0.00002 1.04680 D11 -1.04759 0.00000 0.00000 0.00002 0.00001 -1.04757 D12 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D13 3.14120 0.00000 0.00000 -0.00003 -0.00003 3.14116 D14 1.04679 0.00000 -0.00001 0.00000 0.00000 1.04679 D15 -1.04760 0.00000 -0.00001 0.00000 0.00000 -1.04760 D16 -1.04760 0.00000 -0.00001 -0.00001 -0.00002 -1.04762 D17 3.14118 0.00000 -0.00001 0.00002 0.00001 3.14119 D18 1.04679 0.00000 -0.00001 0.00002 0.00001 1.04680 D19 1.04694 0.00000 0.00000 0.00002 0.00002 1.04696 D20 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D21 -1.04746 0.00000 0.00000 0.00001 0.00001 -1.04746 D22 3.14132 0.00000 0.00000 0.00002 0.00002 3.14134 D23 -1.04746 0.00000 0.00000 -0.00001 -0.00001 -1.04747 D24 1.04692 0.00000 -0.00001 0.00001 0.00000 1.04692 D25 -1.04746 0.00000 0.00000 0.00004 0.00004 -1.04743 D26 1.04695 0.00000 0.00000 0.00000 0.00000 1.04695 D27 3.14133 0.00000 -0.00001 0.00003 0.00002 3.14134 D28 1.04700 0.00000 0.00000 0.00000 -0.00001 1.04699 D29 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D30 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14139 D31 3.14137 0.00000 -0.00001 0.00001 0.00000 3.14136 D32 1.04697 0.00000 0.00000 -0.00001 -0.00002 1.04696 D33 -1.04742 0.00000 0.00000 0.00000 0.00000 -1.04742 D34 -1.04741 0.00000 -0.00001 0.00003 0.00002 -1.04740 D35 3.14138 0.00000 0.00000 0.00001 0.00000 3.14138 D36 1.04698 0.00000 0.00000 0.00002 0.00002 1.04700 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.016013 0.001800 NO RMS Displacement 0.005456 0.001200 NO Predicted change in Energy=-3.339394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153305 0.873723 1.483226 2 1 0 -0.204643 1.907502 1.492033 3 1 0 -0.207552 0.366469 2.382881 4 1 0 1.247276 0.877753 1.493791 5 6 0 0.153261 -1.695270 0.000015 6 1 0 -0.205824 -2.220157 0.890215 7 1 0 -0.206504 -2.220376 -0.889776 8 1 0 1.247232 -1.706491 -0.000396 9 6 0 -2.268779 0.017421 -0.000005 10 1 0 -2.643905 1.045127 0.000246 11 1 0 -2.643983 -0.496182 -0.890141 12 1 0 -2.643982 -0.496623 0.889870 13 6 0 0.153321 0.873705 -1.483234 14 1 0 1.247294 0.879439 -1.492769 15 1 0 -0.205871 0.365328 -2.382923 16 1 0 -0.206222 1.906916 -1.493025 17 15 0 -0.452212 0.017397 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094031 0.000000 3 H 1.094031 1.780001 0.000000 4 H 1.094030 1.780015 1.780005 0.000000 5 C 2.966418 3.915887 3.171593 3.169965 0.000000 6 H 3.170604 4.171302 2.986418 3.474601 1.094031 7 H 3.915872 4.765752 4.171577 4.170524 1.094028 8 H 3.171012 4.170879 3.477582 2.985115 1.094029 9 C 2.966431 3.171631 3.169959 3.915896 2.966409 10 H 3.170645 2.986489 3.474672 4.171328 3.915853 11 H 3.915907 4.171670 4.170496 4.765787 3.170924 12 H 3.170920 3.477469 2.984996 4.170794 3.170673 13 C 2.966460 3.170029 3.915912 3.171661 2.966422 14 H 3.170708 3.474777 4.171376 2.986560 3.170874 15 H 3.915940 4.170562 4.765805 4.171706 3.170715 16 H 3.170934 2.985059 4.170807 3.477486 3.915883 17 P 1.816568 2.420736 2.420714 2.420722 1.816542 6 7 8 9 10 6 H 0.000000 7 H 1.779991 0.000000 8 H 1.780004 1.780007 0.000000 9 C 3.170967 3.170553 3.915892 0.000000 10 H 4.171134 4.170919 4.765748 1.094029 0.000000 11 H 3.476547 2.985657 4.171097 1.094033 1.780006 12 H 2.985831 3.475596 4.171080 1.094028 1.780006 13 C 3.915894 3.170963 3.170625 2.966438 3.170894 14 H 4.171050 3.476490 2.985668 3.915889 4.171088 15 H 4.171111 2.985859 3.475684 3.170950 3.476439 16 H 4.765771 4.171145 4.170993 3.170716 2.985772 17 P 2.420713 2.420681 2.420724 1.816567 2.420691 11 12 13 14 15 11 H 0.000000 12 H 1.780011 0.000000 13 C 3.170687 3.915907 0.000000 14 H 4.171035 4.765768 1.094030 0.000000 15 H 2.985797 4.171153 1.094033 1.779993 0.000000 16 H 3.475778 4.171075 1.094026 1.780005 1.780004 17 P 2.420737 2.420734 1.816563 2.420698 2.420751 16 17 16 H 0.000000 17 P 2.420723 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 -1.325012 -1.124956 0.527954 2 1 0 -1.310055 -1.237783 1.616049 3 1 0 -2.298138 -0.725937 0.226765 4 1 0 -1.187845 -2.108150 0.068153 5 6 0 -0.037539 0.173540 -1.807844 6 1 0 -1.002305 0.579775 -2.125813 7 1 0 0.757017 0.850040 -2.136364 8 1 0 0.109418 -0.801616 -2.281526 9 6 0 -0.244638 1.627146 0.769698 10 1 0 -0.223959 1.533541 1.859519 11 1 0 0.548979 2.312719 0.458137 12 1 0 -1.210500 2.043335 0.468379 13 6 0 1.607181 -0.675719 0.510197 14 1 0 1.764334 -1.656582 0.051819 15 1 0 2.412760 -0.005226 0.196529 16 1 0 1.640267 -0.784062 1.598342 17 15 0 0.000005 -0.000008 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3065706 3.3065318 3.3065119 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 262.5714224979 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: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_PCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931120 -0.069535 -0.207974 0.291422 Ang= -42.78 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827002723 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000324165 0.000458331 0.000791509 2 1 0.000008816 -0.000471779 -0.000253330 3 1 0.000013882 0.000013648 -0.000535236 4 1 -0.000447319 -0.000144347 -0.000255790 5 6 0.000323273 -0.000926128 0.000000991 6 1 0.000010610 0.000455067 -0.000280754 7 1 0.000012524 0.000453065 0.000277710 8 1 -0.000446689 0.000296845 0.000001523 9 6 -0.000964610 0.000003763 -0.000007182 10 1 0.000425342 -0.000323298 -0.000002047 11 1 0.000428262 0.000162409 0.000281146 12 1 0.000422720 0.000162139 -0.000278338 13 6 0.000333275 0.000457241 -0.000798431 14 1 -0.000445806 -0.000147215 0.000253816 15 1 0.000008930 0.000016043 0.000536567 16 1 0.000014111 -0.000464479 0.000253728 17 15 -0.000021485 -0.000001308 0.000014119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964610 RMS 0.000376232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452293 RMS 0.000244129 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= -4.07D-04 DEPred=-3.34D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 8.4853D-01 2.1374D-01 Trust test= 1.22D+00 RLast= 7.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08489 0.08489 Eigenvalues --- 0.11718 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 0.28805 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 0.37486 0.64821 0.64821 0.64821 RFO step: Lambda=-8.63487878D-06 EMin= 4.60351041D-02 Quartic linear search produced a step of 0.14251. Iteration 1 RMS(Cart)= 0.00167307 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06742 -0.00045 -0.00058 -0.00072 -0.00130 2.06612 R2 2.06742 -0.00045 -0.00058 -0.00072 -0.00130 2.06612 R3 2.06742 -0.00045 -0.00058 -0.00072 -0.00129 2.06612 R4 3.43282 -0.00031 0.00228 -0.00216 0.00012 3.43294 R5 2.06742 -0.00045 -0.00058 -0.00072 -0.00130 2.06612 R6 2.06741 -0.00045 -0.00058 -0.00071 -0.00129 2.06613 R7 2.06742 -0.00045 -0.00058 -0.00071 -0.00129 2.06612 R8 3.43277 -0.00030 0.00229 -0.00215 0.00014 3.43291 R9 2.06741 -0.00045 -0.00058 -0.00072 -0.00129 2.06612 R10 2.06742 -0.00045 -0.00058 -0.00073 -0.00130 2.06612 R11 2.06741 -0.00045 -0.00058 -0.00071 -0.00128 2.06613 R12 3.43281 -0.00031 0.00228 -0.00217 0.00011 3.43293 R13 2.06742 -0.00045 -0.00058 -0.00072 -0.00129 2.06612 R14 2.06742 -0.00045 -0.00058 -0.00072 -0.00130 2.06612 R15 2.06741 -0.00045 -0.00058 -0.00070 -0.00128 2.06613 R16 3.43281 -0.00030 0.00228 -0.00214 0.00014 3.43295 A1 1.90031 0.00030 0.00184 0.00031 0.00214 1.90245 A2 1.90033 0.00030 0.00184 0.00030 0.00212 1.90246 A3 1.92085 -0.00029 -0.00178 -0.00030 -0.00209 1.91876 A4 1.90032 0.00030 0.00183 0.00031 0.00213 1.90245 A5 1.92082 -0.00029 -0.00178 -0.00028 -0.00208 1.91875 A6 1.92083 -0.00029 -0.00177 -0.00032 -0.00210 1.91873 A7 1.90030 0.00030 0.00183 0.00032 0.00213 1.90243 A8 1.90032 0.00030 0.00183 0.00031 0.00213 1.90245 A9 1.92085 -0.00029 -0.00176 -0.00029 -0.00207 1.91878 A10 1.90033 0.00030 0.00184 0.00030 0.00213 1.90245 A11 1.92081 -0.00029 -0.00178 -0.00026 -0.00206 1.91876 A12 1.92087 -0.00030 -0.00177 -0.00036 -0.00214 1.91872 A13 1.90032 0.00030 0.00184 0.00031 0.00213 1.90245 A14 1.90033 0.00030 0.00184 0.00030 0.00212 1.90245 A15 1.92080 -0.00029 -0.00178 -0.00028 -0.00208 1.91872 A16 1.90033 0.00030 0.00184 0.00030 0.00213 1.90246 A17 1.92085 -0.00030 -0.00177 -0.00032 -0.00211 1.91874 A18 1.92085 -0.00029 -0.00178 -0.00028 -0.00207 1.91878 A19 1.90030 0.00030 0.00183 0.00032 0.00214 1.90243 A20 1.90033 0.00030 0.00184 0.00029 0.00211 1.90243 A21 1.92081 -0.00029 -0.00178 -0.00029 -0.00208 1.91873 A22 1.90032 0.00030 0.00183 0.00031 0.00213 1.90245 A23 1.92088 -0.00030 -0.00177 -0.00033 -0.00211 1.91876 A24 1.92085 -0.00029 -0.00178 -0.00027 -0.00206 1.91878 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91062 0.00000 0.00000 0.00003 0.00003 1.91066 A27 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A28 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 A29 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.13991 0.00000 0.00002 -0.00002 0.00000 3.13991 D2 -1.04890 0.00000 0.00001 0.00004 0.00005 -1.04885 D3 1.04550 0.00000 0.00002 0.00004 0.00005 1.04555 D4 -1.04889 0.00000 0.00002 0.00000 0.00002 -1.04888 D5 1.04548 0.00000 0.00001 0.00006 0.00007 1.04555 D6 3.13988 0.00000 0.00001 0.00005 0.00007 3.13995 D7 1.04549 0.00000 0.00002 0.00000 0.00002 1.04550 D8 3.13986 0.00000 0.00001 0.00006 0.00007 3.13993 D9 -1.04892 0.00000 0.00001 0.00005 0.00006 -1.04886 D10 1.04680 0.00000 0.00000 0.00003 0.00003 1.04683 D11 -1.04757 0.00000 0.00000 -0.00003 -0.00002 -1.04760 D12 3.14122 0.00000 0.00000 -0.00003 -0.00003 3.14119 D13 3.14116 0.00000 0.00000 0.00007 0.00007 3.14123 D14 1.04679 0.00000 0.00000 0.00001 0.00001 1.04680 D15 -1.04760 0.00000 0.00000 0.00001 0.00001 -1.04760 D16 -1.04762 0.00000 0.00000 0.00005 0.00005 -1.04757 D17 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D18 1.04680 0.00000 0.00000 -0.00001 -0.00001 1.04679 D19 1.04696 0.00000 0.00000 0.00000 0.00000 1.04696 D20 3.14134 0.00000 0.00000 0.00004 0.00003 3.14137 D21 -1.04746 0.00000 0.00000 0.00003 0.00003 -1.04743 D22 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D23 -1.04747 0.00000 0.00000 0.00003 0.00003 -1.04745 D24 1.04692 0.00000 0.00000 0.00002 0.00002 1.04694 D25 -1.04743 0.00000 0.00001 -0.00001 -0.00001 -1.04743 D26 1.04695 0.00000 0.00000 0.00002 0.00002 1.04698 D27 3.14134 0.00000 0.00000 0.00002 0.00002 3.14136 D28 1.04699 0.00000 0.00000 0.00002 0.00001 1.04701 D29 -1.04741 0.00000 0.00000 0.00006 0.00005 -1.04736 D30 3.14139 0.00000 0.00000 0.00003 0.00003 3.14142 D31 3.14136 0.00000 0.00000 0.00002 0.00002 3.14138 D32 1.04696 0.00000 0.00000 0.00006 0.00006 1.04702 D33 -1.04742 0.00000 0.00000 0.00003 0.00003 -1.04739 D34 -1.04740 0.00000 0.00000 0.00001 0.00002 -1.04738 D35 3.14138 0.00000 0.00000 0.00005 0.00005 3.14144 D36 1.04700 0.00000 0.00000 0.00003 0.00003 1.04703 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.004376 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-1.112897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153336 0.873751 1.483272 2 1 0 -0.205488 1.906515 1.490105 3 1 0 -0.208316 0.365280 2.381083 4 1 0 1.246644 0.876659 1.491793 5 6 0 0.153278 -1.695343 0.000018 6 1 0 -0.206640 -2.218035 0.890330 7 1 0 -0.207297 -2.218249 -0.889905 8 1 0 1.246588 -1.704197 -0.000381 9 6 0 -2.268874 0.017428 -0.000013 10 1 0 -2.641618 1.045272 0.000212 11 1 0 -2.641667 -0.496253 -0.890271 12 1 0 -2.641736 -0.496670 0.889980 13 6 0 0.153343 0.873733 -1.483260 14 1 0 1.246653 0.878287 -1.490821 15 1 0 -0.206739 0.364158 -2.381080 16 1 0 -0.207008 1.905962 -1.491074 17 15 0 -0.452247 0.017384 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093345 0.000000 3 H 1.093344 1.780240 0.000000 4 H 1.093345 1.780250 1.780240 0.000000 5 C 2.966527 3.914391 3.169604 3.167970 0.000000 6 H 3.168643 4.167930 2.982593 3.471444 1.093345 7 H 3.914395 4.762156 4.168211 4.167119 1.093347 8 H 3.168950 4.167412 3.474314 2.981175 1.093346 9 C 2.966568 3.169647 3.168047 3.914413 2.966548 10 H 3.168699 2.982658 3.471584 4.167951 3.914386 11 H 3.914417 4.168268 4.167157 4.762150 3.168935 12 H 3.168986 3.474299 2.981254 4.167458 3.168746 13 C 2.966532 3.168012 3.914393 3.169583 2.966525 14 H 3.168689 3.471583 4.167943 2.982614 3.168854 15 H 3.914403 4.167126 4.762163 4.168227 3.168719 16 H 3.168918 2.981179 4.167410 3.474199 3.914404 17 P 1.816631 2.418694 2.418683 2.418675 1.816617 6 7 8 9 10 6 H 0.000000 7 H 1.780235 0.000000 8 H 1.780243 1.780248 0.000000 9 C 3.169040 3.168637 3.914393 0.000000 10 H 4.167805 4.167588 4.762114 1.093344 0.000000 11 H 3.473389 2.981850 4.167681 1.093345 1.780241 12 H 2.982078 3.472509 4.167725 1.093348 1.780245 13 C 3.914403 3.168988 3.168571 2.966549 3.168899 14 H 4.167631 3.473270 2.981717 3.914398 4.167698 15 H 4.167714 2.982017 3.472460 3.168927 3.473197 16 H 4.762188 4.167796 4.167536 3.168772 2.981953 17 P 2.418695 2.418680 2.418654 1.816627 2.418656 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168688 3.914427 0.000000 14 H 4.167619 4.762172 1.093345 0.000000 15 H 2.981894 4.167741 1.093346 1.780235 0.000000 16 H 3.472631 4.167728 1.093349 1.780238 1.780245 17 P 2.418675 2.418709 1.816638 2.418677 2.418704 16 17 16 H 0.000000 17 P 2.418720 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 -1.007348 1.180453 0.944419 2 1 0 -0.763247 1.111620 2.007941 3 1 0 -0.810012 2.198877 0.599062 4 1 0 -2.068968 0.957600 0.807666 5 6 0 -0.417500 0.122916 -1.763713 6 1 0 -0.218741 1.135807 -2.124198 7 1 0 0.185119 -0.584573 -2.339663 8 1 0 -1.475940 -0.106837 -1.913124 9 6 0 1.760307 0.383246 0.233734 10 1 0 2.019878 0.311683 1.293404 11 1 0 2.373929 -0.323339 -0.331605 12 1 0 1.970831 1.397302 -0.116665 13 6 0 -0.335469 -1.686622 0.585566 14 1 0 -1.393612 -1.925258 0.448487 15 1 0 0.267143 -2.403797 0.021719 16 1 0 -0.086519 -1.769210 1.646987 17 15 0 0.000013 0.000012 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081130 3.3080720 3.3080648 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 262.6466031594 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: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_PCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.730936 0.094785 -0.132762 0.662663 Ang= 86.07 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827009609 A.U. after 7 cycles NFock= 7 Conv=0.13D-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 -0.000004245 -0.000006320 -0.000007573 2 1 -0.000004317 -0.000038916 -0.000019864 3 1 0.000002512 -0.000005562 -0.000042179 4 1 -0.000034995 -0.000006100 -0.000025435 5 6 -0.000000683 0.000006796 -0.000006106 6 1 -0.000000161 0.000034978 -0.000017369 7 1 -0.000000998 0.000041549 0.000020441 8 1 -0.000035277 0.000029914 -0.000004237 9 6 0.000012791 0.000003899 -0.000002883 10 1 0.000032856 -0.000019773 -0.000001343 11 1 0.000032326 0.000011147 0.000020311 12 1 0.000042607 0.000009456 -0.000022667 13 6 0.000001706 -0.000000433 0.000001644 14 1 -0.000030432 -0.000011085 0.000020382 15 1 -0.000001843 -0.000000355 0.000042538 16 1 -0.000008542 -0.000041164 0.000029619 17 15 -0.000003306 -0.000008030 0.000014721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042607 RMS 0.000021493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120580 RMS 0.000032878 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= -6.89D-06 DEPred=-1.11D-05 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.3781D-02 Trust test= 6.19D-01 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08312 0.08505 0.08505 0.08505 Eigenvalues --- 0.08505 0.08505 0.08505 0.08505 0.08505 Eigenvalues --- 0.12035 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16259 0.16259 0.26209 Eigenvalues --- 0.36440 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.64820 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.74828563D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09330 -0.09330 Iteration 1 RMS(Cart)= 0.00030630 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 -0.00003 -0.00012 0.00001 -0.00011 2.06601 R2 2.06612 -0.00003 -0.00012 0.00002 -0.00011 2.06601 R3 2.06612 -0.00004 -0.00012 0.00001 -0.00011 2.06601 R4 3.43294 -0.00012 0.00001 -0.00042 -0.00041 3.43253 R5 2.06612 -0.00003 -0.00012 0.00003 -0.00009 2.06603 R6 2.06613 -0.00004 -0.00012 0.00001 -0.00011 2.06601 R7 2.06612 -0.00004 -0.00012 0.00001 -0.00011 2.06601 R8 3.43291 -0.00012 0.00001 -0.00042 -0.00041 3.43250 R9 2.06612 -0.00003 -0.00012 0.00003 -0.00009 2.06603 R10 2.06612 -0.00003 -0.00012 0.00002 -0.00010 2.06602 R11 2.06613 -0.00004 -0.00012 0.00000 -0.00012 2.06601 R12 3.43293 -0.00012 0.00001 -0.00042 -0.00041 3.43251 R13 2.06612 -0.00003 -0.00012 0.00003 -0.00009 2.06603 R14 2.06612 -0.00003 -0.00012 0.00002 -0.00011 2.06602 R15 2.06613 -0.00004 -0.00012 0.00000 -0.00012 2.06601 R16 3.43295 -0.00011 0.00001 -0.00042 -0.00040 3.43254 A1 1.90245 0.00003 0.00020 -0.00004 0.00016 1.90260 A2 1.90246 0.00003 0.00020 -0.00006 0.00014 1.90260 A3 1.91876 -0.00003 -0.00020 0.00003 -0.00016 1.91860 A4 1.90245 0.00003 0.00020 -0.00003 0.00016 1.90261 A5 1.91875 -0.00003 -0.00019 0.00005 -0.00015 1.91860 A6 1.91873 -0.00002 -0.00020 0.00005 -0.00014 1.91859 A7 1.90243 0.00003 0.00020 -0.00003 0.00016 1.90260 A8 1.90245 0.00003 0.00020 -0.00003 0.00017 1.90262 A9 1.91878 -0.00002 -0.00019 0.00006 -0.00014 1.91864 A10 1.90245 0.00003 0.00020 -0.00003 0.00016 1.90262 A11 1.91876 -0.00003 -0.00019 0.00002 -0.00018 1.91858 A12 1.91872 -0.00003 -0.00020 0.00002 -0.00018 1.91855 A13 1.90245 0.00002 0.00020 -0.00006 0.00014 1.90258 A14 1.90245 0.00003 0.00020 -0.00002 0.00018 1.90263 A15 1.91872 -0.00002 -0.00019 0.00006 -0.00014 1.91858 A16 1.90246 0.00003 0.00020 -0.00004 0.00015 1.90261 A17 1.91874 -0.00002 -0.00020 0.00008 -0.00011 1.91863 A18 1.91878 -0.00003 -0.00019 -0.00002 -0.00021 1.91857 A19 1.90243 0.00003 0.00020 -0.00005 0.00015 1.90259 A20 1.90243 0.00003 0.00020 0.00000 0.00019 1.90263 A21 1.91873 -0.00002 -0.00019 0.00009 -0.00011 1.91862 A22 1.90245 0.00003 0.00020 -0.00003 0.00017 1.90261 A23 1.91876 -0.00003 -0.00020 0.00005 -0.00015 1.91862 A24 1.91878 -0.00004 -0.00019 -0.00006 -0.00025 1.91853 A25 1.91063 0.00000 0.00000 0.00003 0.00003 1.91065 A26 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A27 1.91061 0.00000 0.00000 0.00001 0.00000 1.91062 A28 1.91065 0.00000 0.00000 0.00003 0.00003 1.91068 A29 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A30 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91059 D1 3.13991 0.00000 0.00000 0.00005 0.00005 3.13996 D2 -1.04885 0.00001 0.00001 0.00010 0.00010 -1.04875 D3 1.04555 0.00000 0.00000 0.00005 0.00005 1.04560 D4 -1.04888 0.00000 0.00000 0.00005 0.00005 -1.04883 D5 1.04555 0.00001 0.00001 0.00010 0.00010 1.04565 D6 3.13995 0.00000 0.00001 0.00004 0.00005 3.14000 D7 1.04550 0.00000 0.00000 0.00007 0.00007 1.04558 D8 3.13993 0.00001 0.00001 0.00012 0.00012 3.14005 D9 -1.04886 0.00000 0.00001 0.00006 0.00007 -1.04879 D10 1.04683 0.00000 0.00000 -0.00002 -0.00001 1.04682 D11 -1.04760 0.00000 0.00000 -0.00004 -0.00004 -1.04764 D12 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D13 3.14123 0.00000 0.00001 -0.00001 -0.00001 3.14122 D14 1.04680 0.00000 0.00000 -0.00004 -0.00003 1.04677 D15 -1.04760 0.00000 0.00000 0.00000 0.00000 -1.04760 D16 -1.04757 0.00000 0.00000 -0.00003 -0.00003 -1.04760 D17 3.14119 0.00000 0.00000 -0.00005 -0.00005 3.14113 D18 1.04679 0.00000 0.00000 -0.00002 -0.00002 1.04677 D19 1.04696 0.00000 0.00000 -0.00002 -0.00002 1.04694 D20 3.14137 0.00000 0.00000 0.00002 0.00002 3.14139 D21 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04742 D22 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D23 -1.04745 0.00000 0.00000 0.00003 0.00003 -1.04741 D24 1.04694 0.00000 0.00000 0.00001 0.00001 1.04696 D25 -1.04743 0.00000 0.00000 -0.00002 -0.00003 -1.04746 D26 1.04698 0.00000 0.00000 0.00002 0.00002 1.04700 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 1.04701 0.00000 0.00000 0.00000 0.00000 1.04701 D29 -1.04736 0.00000 0.00001 -0.00003 -0.00003 -1.04738 D30 3.14142 0.00000 0.00000 -0.00003 -0.00003 3.14139 D31 3.14138 0.00000 0.00000 0.00003 0.00003 3.14141 D32 1.04702 0.00000 0.00001 0.00000 0.00000 1.04702 D33 -1.04739 0.00000 0.00000 -0.00001 0.00000 -1.04740 D34 -1.04738 0.00000 0.00000 -0.00002 -0.00001 -1.04740 D35 3.14144 0.00000 0.00001 -0.00004 -0.00004 3.14140 D36 1.04703 0.00000 0.00000 -0.00005 -0.00005 1.04699 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.751249D-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) 1.8166 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8166 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8166 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8166 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0021 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0029 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9368 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0021 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9361 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9354 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0013 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0022 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9379 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0025 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9366 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9348 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0022 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0022 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9344 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0027 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9358 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9381 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0014 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0015 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9351 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0021 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9371 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9382 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4708 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4726 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4701 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4721 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4704 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4713 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9036 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0947 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9056 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0963 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9054 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.9057 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9029 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9046 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0951 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9789 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.023 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9769 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9792 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9772 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0229 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0212 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9769 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9767 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9864 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9873 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0131 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9849 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0142 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9854 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0136 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9873 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9869 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.989 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0093 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9901 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9879 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9896 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0111 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0106 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9911 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153336 0.873751 1.483272 2 1 0 -0.205488 1.906515 1.490105 3 1 0 -0.208316 0.365280 2.381083 4 1 0 1.246644 0.876659 1.491793 5 6 0 0.153278 -1.695343 0.000018 6 1 0 -0.206640 -2.218035 0.890330 7 1 0 -0.207297 -2.218249 -0.889905 8 1 0 1.246588 -1.704197 -0.000381 9 6 0 -2.268874 0.017428 -0.000013 10 1 0 -2.641618 1.045272 0.000212 11 1 0 -2.641667 -0.496253 -0.890271 12 1 0 -2.641736 -0.496670 0.889980 13 6 0 0.153343 0.873733 -1.483260 14 1 0 1.246653 0.878287 -1.490821 15 1 0 -0.206739 0.364158 -2.381080 16 1 0 -0.207008 1.905962 -1.491074 17 15 0 -0.452247 0.017384 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093345 0.000000 3 H 1.093344 1.780240 0.000000 4 H 1.093345 1.780250 1.780240 0.000000 5 C 2.966527 3.914391 3.169604 3.167970 0.000000 6 H 3.168643 4.167930 2.982593 3.471444 1.093345 7 H 3.914395 4.762156 4.168211 4.167119 1.093347 8 H 3.168950 4.167412 3.474314 2.981175 1.093346 9 C 2.966568 3.169647 3.168047 3.914413 2.966548 10 H 3.168699 2.982658 3.471584 4.167951 3.914386 11 H 3.914417 4.168268 4.167157 4.762150 3.168935 12 H 3.168986 3.474299 2.981254 4.167458 3.168746 13 C 2.966532 3.168012 3.914393 3.169583 2.966525 14 H 3.168689 3.471583 4.167943 2.982614 3.168854 15 H 3.914403 4.167126 4.762163 4.168227 3.168719 16 H 3.168918 2.981179 4.167410 3.474199 3.914404 17 P 1.816631 2.418694 2.418683 2.418675 1.816617 6 7 8 9 10 6 H 0.000000 7 H 1.780235 0.000000 8 H 1.780243 1.780248 0.000000 9 C 3.169040 3.168637 3.914393 0.000000 10 H 4.167805 4.167588 4.762114 1.093344 0.000000 11 H 3.473389 2.981850 4.167681 1.093345 1.780241 12 H 2.982078 3.472509 4.167725 1.093348 1.780245 13 C 3.914403 3.168988 3.168571 2.966549 3.168899 14 H 4.167631 3.473270 2.981717 3.914398 4.167698 15 H 4.167714 2.982017 3.472460 3.168927 3.473197 16 H 4.762188 4.167796 4.167536 3.168772 2.981953 17 P 2.418695 2.418680 2.418654 1.816627 2.418656 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168688 3.914427 0.000000 14 H 4.167619 4.762172 1.093345 0.000000 15 H 2.981894 4.167741 1.093346 1.780235 0.000000 16 H 3.472631 4.167728 1.093349 1.780238 1.780245 17 P 2.418675 2.418709 1.816638 2.418677 2.418704 16 17 16 H 0.000000 17 P 2.418720 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 -1.007348 1.180453 0.944419 2 1 0 -0.763247 1.111620 2.007941 3 1 0 -0.810012 2.198877 0.599062 4 1 0 -2.068968 0.957600 0.807666 5 6 0 -0.417500 0.122916 -1.763713 6 1 0 -0.218741 1.135807 -2.124198 7 1 0 0.185119 -0.584573 -2.339663 8 1 0 -1.475940 -0.106837 -1.913124 9 6 0 1.760307 0.383246 0.233734 10 1 0 2.019878 0.311683 1.293404 11 1 0 2.373929 -0.323339 -0.331605 12 1 0 1.970831 1.397302 -0.116665 13 6 0 -0.335469 -1.686622 0.585566 14 1 0 -1.393612 -1.925258 0.448487 15 1 0 0.267143 -2.403797 0.021719 16 1 0 -0.086519 -1.769210 1.646987 17 15 0 0.000013 0.000012 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081130 3.3080720 3.3080648 ********************************************************************** 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 -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60221 -0.60221 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53928 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10150 -0.05115 Alpha virt. eigenvalues -- -0.04130 -0.04129 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19718 0.19718 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43581 0.43581 0.43582 Alpha virt. eigenvalues -- 0.46746 0.46746 0.46746 0.47403 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57684 0.57684 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71608 0.71608 0.71609 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81600 0.81601 0.81601 1.09557 Alpha virt. eigenvalues -- 1.09558 1.09559 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23851 1.30713 1.30714 1.50563 1.50564 Alpha virt. eigenvalues -- 1.50566 1.75090 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85334 1.87435 1.87435 1.88011 1.88011 Alpha virt. eigenvalues -- 1.88012 1.93271 1.93271 1.93271 1.96514 Alpha virt. eigenvalues -- 1.96515 1.96515 2.14668 2.14668 2.14668 Alpha virt. eigenvalues -- 2.19082 2.19082 2.19083 2.19383 2.19383 Alpha virt. eigenvalues -- 2.41976 2.47520 2.47520 2.47521 2.61125 Alpha virt. eigenvalues -- 2.61125 2.65355 2.65356 2.65356 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95806 3.00634 3.00634 Alpha virt. eigenvalues -- 3.00634 3.22454 3.22454 3.22454 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25157 3.25157 3.25157 3.34964 Alpha virt. eigenvalues -- 4.26246 4.27334 4.27334 4.27334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135794 0.377501 0.377501 0.377500 -0.032238 -0.001791 2 H 0.377501 0.484072 -0.016371 -0.016370 0.001666 0.000006 3 H 0.377501 -0.016371 0.484074 -0.016371 -0.001788 0.000783 4 H 0.377500 -0.016370 -0.016371 0.484074 -0.001797 -0.000138 5 C -0.032238 0.001666 -0.001788 -0.001797 5.135801 0.377502 6 H -0.001791 0.000006 0.000783 -0.000138 0.377502 0.484070 7 H 0.001666 -0.000029 0.000005 0.000006 0.377501 -0.016371 8 H -0.001793 0.000006 -0.000137 0.000786 0.377499 -0.016371 9 C -0.032236 -0.001787 -0.001796 0.001666 -0.032240 -0.001791 10 H -0.001791 0.000782 -0.000138 0.000006 0.001666 0.000006 11 H 0.001666 0.000005 0.000006 -0.000029 -0.001792 -0.000137 12 H -0.001793 -0.000137 0.000786 0.000006 -0.001792 0.000784 13 C -0.032239 -0.001796 0.001666 -0.001788 -0.032238 0.001666 14 H -0.001791 -0.000138 0.000006 0.000783 -0.001792 0.000006 15 H 0.001666 0.000006 -0.000029 0.000005 -0.001792 0.000006 16 H -0.001793 0.000786 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345257 -0.021421 -0.021422 -0.021421 0.345252 -0.021423 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032236 -0.001791 0.001666 -0.001793 2 H -0.000029 0.000006 -0.001787 0.000782 0.000005 -0.000137 3 H 0.000005 -0.000137 -0.001796 -0.000138 0.000006 0.000786 4 H 0.000006 0.000786 0.001666 0.000006 -0.000029 0.000006 5 C 0.377501 0.377499 -0.032240 0.001666 -0.001792 -0.001792 6 H -0.016371 -0.016371 -0.001791 0.000006 -0.000137 0.000784 7 H 0.484072 -0.016370 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016370 0.484077 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135797 0.377501 0.377501 0.377501 10 H 0.000006 -0.000029 0.377501 0.484077 -0.016370 -0.016371 11 H 0.000784 0.000006 0.377501 -0.016370 0.484072 -0.016371 12 H -0.000137 0.000006 0.377501 -0.016371 -0.016371 0.484073 13 C -0.001792 -0.001793 -0.032239 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021421 -0.021420 0.345249 -0.021423 -0.021420 -0.021420 13 14 15 16 17 1 C -0.032239 -0.001791 0.001666 -0.001793 0.345257 2 H -0.001796 -0.000138 0.000006 0.000786 -0.021421 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021422 4 H -0.001788 0.000783 0.000005 -0.000137 -0.021421 5 C -0.032238 -0.001792 -0.001792 0.001666 0.345252 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021423 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021421 8 H -0.001793 0.000784 -0.000137 0.000006 -0.021420 9 C -0.032239 0.001666 -0.001792 -0.001792 0.345249 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021423 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021420 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021420 13 C 5.135810 0.377499 0.377499 0.377500 0.345256 14 H 0.377499 0.484076 -0.016371 -0.016371 -0.021422 15 H 0.377499 -0.016371 0.484072 -0.016371 -0.021420 16 H 0.377500 -0.016371 -0.016371 0.484070 -0.021420 17 P 0.345256 -0.021422 -0.021420 -0.021420 13.150334 Mulliken charges: 1 1 C -0.511084 2 H 0.193220 3 H 0.193220 4 H 0.193220 5 C -0.511085 6 H 0.193223 7 H 0.193220 8 H 0.193216 9 C -0.511081 10 H 0.193218 11 H 0.193220 12 H 0.193218 13 C -0.511094 14 H 0.193221 15 H 0.193222 16 H 0.193220 17 P 0.725706 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068575 5 C 0.068575 9 C 0.068576 13 C 0.068568 17 P 0.725706 Electronic spatial extent (au): = 603.2575 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2617 YY= -31.2617 ZZ= -31.2617 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8664 YYY= -1.3356 ZZZ= -1.9120 XYY= -0.9077 XXY= 0.9586 XXZ= 0.6199 XZZ= -0.9583 YZZ= 0.3771 YYZ= 1.2921 XYZ= -0.2352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.6357 YYYY= -234.1397 ZZZZ= -232.8237 XXXY= 2.2909 XXXZ= 1.0246 YYYX= 0.1311 YYYZ= -3.0440 ZZZX= 3.4104 ZZZY= -0.0405 XXYY= -80.8866 XXZZ= -82.2019 YYZZ= -80.6902 XXYZ= 3.0833 YYXZ= -4.4361 ZZXY= -2.4219 N-N= 2.626466031594D+02 E-N=-1.693509006242D+03 KE= 4.978519115067D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JLS1 2|16-Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||PCH34||1,1|C,0.1533356036,0.8737506479,1.4832718245|H,-0. 2054880847,1.9065149119,1.4901053157|H,-0.2083162868,0.3652796338,2.38 10833403|H,1.2466436374,0.8766594055,1.4917925198|C,0.1532783391,-1.69 53431894,0.0000179899|H,-0.2066397742,-2.2180350025,0.8903296965|H,-0. 2072970659,-2.2182490481,-0.8899047652|H,1.2465880074,-1.7041974996,-0 .000381246|C,-2.2688740655,0.0174282011,-0.0000134295|H,-2.6416176406, 1.0452718185,0.0002116761|H,-2.6416670625,-0.4962533305,-0.8902712166| H,-2.6417358324,-0.4966698147,0.8899796686|C,0.1533430627,0.8737331269 ,-1.4832604962|H,1.2466526282,0.8782867382,-1.4908207181|H,-0.20673885 26,0.364157764,-2.3810795612|H,-0.2070080345,1.9059623894,-1.491073641 1|P,-0.4522470788,0.0173844876,0.0000130845||Version=EM64W-G09RevD.01| State=1-A|HF=-500.8270096|RMSD=1.293e-009|RMSF=2.149e-005|Dipole=-0.00 00091,-0.000005,0.0000058|Quadrupole=0.0000102,0.0000117,-0.0000219,0. 0000573,0.0000161,-0.0000449|PG=C01 [X(C4H12P1)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 13:05:43 2014.