Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3696. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\project\[N(Me)3]+\sc_p(ch3)4+_631G.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- [p(ch3)4]+ 631G --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50941 H -0.8931 -0.51563 1.86233 H 0.8931 -0.51563 1.86233 H 0. 1.03127 1.86233 C 0. -1.42309 -0.50314 H -0.8931 -1.9277 -0.13463 H 0. -1.41207 -1.59306 H 0.8931 -1.9277 -0.13463 C 1.23243 0.71154 -0.50314 H 1.22289 0.70603 -1.59306 H 1.22289 1.7373 -0.13463 H 2.11599 0.1904 -0.13463 C -1.23243 0.71154 -0.50314 H -2.11599 0.1904 -0.13463 H -1.22289 1.7373 -0.13463 H -1.22289 0.70603 -1.59306 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.09 estimate D2E/DX2 ! ! R6 R(5,7) 1.09 estimate D2E/DX2 ! ! R7 R(5,8) 1.09 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.09 estimate D2E/DX2 ! ! R10 R(9,11) 1.09 estimate D2E/DX2 ! ! R11 R(9,12) 1.09 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.09 estimate D2E/DX2 ! ! R14 R(13,15) 1.09 estimate D2E/DX2 ! ! R15 R(13,16) 1.09 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0441 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0441 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8921 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0441 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8921 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8921 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0441 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0441 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8921 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0441 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8921 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8921 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0441 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0441 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8921 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0441 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8921 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8921 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0441 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0441 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8921 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0441 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8921 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8921 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 180.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 180.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509412 2 1 0 -0.893102 -0.515633 1.862333 3 1 0 0.893102 -0.515633 1.862333 4 1 0 0.000000 1.031266 1.862333 5 6 0 0.000000 -1.423087 -0.503137 6 1 0 -0.893102 -1.927702 -0.134634 7 1 0 0.000000 -1.412069 -1.593064 8 1 0 0.893102 -1.927702 -0.134634 9 6 0 1.232429 0.711543 -0.503137 10 1 0 1.222888 0.706035 -1.593064 11 1 0 1.222888 1.737300 -0.134634 12 1 0 2.115990 0.190402 -0.134634 13 6 0 -1.232429 0.711543 -0.503137 14 1 0 -2.115990 0.190402 -0.134634 15 1 0 -1.222888 1.737300 -0.134634 16 1 0 -1.222888 0.706035 -1.593064 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089983 0.000000 3 H 1.089983 1.786204 0.000000 4 H 1.089983 1.786204 1.786204 0.000000 5 C 2.464859 2.686364 2.686364 3.408709 0.000000 6 H 2.686364 2.445776 3.028588 3.679810 1.089983 7 H 3.408709 3.679810 3.679810 4.231980 1.089983 8 H 2.686364 3.028588 2.445776 3.679810 1.089983 9 C 2.464859 3.408709 2.686364 2.686364 2.464859 10 H 3.408709 4.231980 3.679810 3.679810 2.686364 11 H 2.686364 3.679810 3.028588 2.445776 3.408709 12 H 2.686364 3.679810 2.445776 3.028588 2.686364 13 C 2.464859 2.686364 3.408709 2.686364 2.464859 14 H 2.686364 2.445776 3.679810 3.028588 2.686364 15 H 2.686364 3.028588 3.679810 2.445776 3.408709 16 H 3.408709 3.679810 4.231980 3.679810 2.686364 17 P 1.509412 2.128801 2.128801 2.128801 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786204 0.000000 8 H 1.786204 1.786204 0.000000 9 C 3.408709 2.686364 2.686364 0.000000 10 H 3.679810 2.445776 3.028588 1.089983 0.000000 11 H 4.231980 3.679810 3.679810 1.089983 1.786204 12 H 3.679810 3.028588 2.445776 1.089983 1.786204 13 C 2.686364 2.686364 3.408709 2.464859 2.686364 14 H 2.445776 3.028588 3.679810 3.408709 3.679810 15 H 3.679810 3.679810 4.231980 2.686364 3.028588 16 H 3.028588 2.445776 3.679810 2.686364 2.445776 17 P 2.128801 2.128801 2.128801 1.509412 2.128801 11 12 13 14 15 11 H 0.000000 12 H 1.786204 0.000000 13 C 2.686364 3.408709 0.000000 14 H 3.679810 4.231980 1.089983 0.000000 15 H 2.445776 3.679810 1.089983 1.786204 0.000000 16 H 3.028588 3.679810 1.089983 1.786204 1.786204 17 P 2.128801 2.128801 1.509412 2.128801 2.128801 16 17 16 H 0.000000 17 P 2.128801 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871459 -0.871459 0.871459 2 1 0 1.496231 -0.233194 1.496231 3 1 0 0.233194 -1.496231 1.496231 4 1 0 1.496231 -1.496231 0.233194 5 6 0 -0.871459 0.871459 0.871459 6 1 0 -0.233194 1.496231 1.496231 7 1 0 -1.496231 1.496231 0.233194 8 1 0 -1.496231 0.233194 1.496231 9 6 0 -0.871459 -0.871459 -0.871459 10 1 0 -1.496231 -0.233194 -1.496231 11 1 0 -0.233194 -1.496231 -1.496231 12 1 0 -1.496231 -1.496231 -0.233194 13 6 0 0.871459 0.871459 -0.871459 14 1 0 1.496231 1.496231 -0.233194 15 1 0 1.496231 0.233194 -1.496231 16 1 0 0.233194 1.496231 -1.496231 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176792 4.6176792 4.6176792 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 304.2764591173 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 8.99D-04 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.566283387 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 1.9992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.25511 -10.35195 -10.35195 -10.35195 -10.35194 Alpha occ. eigenvalues -- -6.76042 -4.91919 -4.91919 -4.91919 -1.10796 Alpha occ. eigenvalues -- -0.93531 -0.93531 -0.93531 -0.72345 -0.68677 Alpha occ. eigenvalues -- -0.68677 -0.68677 -0.63968 -0.63968 -0.58295 Alpha occ. eigenvalues -- -0.58295 -0.58295 -0.55639 -0.55639 -0.55639 Alpha virt. eigenvalues -- -0.12458 -0.08655 -0.08655 -0.08655 -0.05651 Alpha virt. eigenvalues -- -0.05651 -0.03083 -0.03083 -0.03083 0.03391 Alpha virt. eigenvalues -- 0.03391 0.03391 0.05644 0.05644 0.05644 Alpha virt. eigenvalues -- 0.15333 0.21257 0.21257 0.21257 0.28576 Alpha virt. eigenvalues -- 0.28576 0.36129 0.41832 0.41832 0.41832 Alpha virt. eigenvalues -- 0.51181 0.51181 0.51181 0.52433 0.52433 Alpha virt. eigenvalues -- 0.57958 0.62679 0.62679 0.62679 0.67013 Alpha virt. eigenvalues -- 0.67013 0.67013 0.68039 0.68039 0.68039 Alpha virt. eigenvalues -- 0.71360 0.77841 0.77841 0.77841 0.79091 Alpha virt. eigenvalues -- 0.79091 1.12198 1.12198 1.12198 1.16371 Alpha virt. eigenvalues -- 1.26434 1.26434 1.26434 1.27301 1.27301 Alpha virt. eigenvalues -- 1.27301 1.43864 1.43864 1.68121 1.68121 Alpha virt. eigenvalues -- 1.68121 1.81615 1.81615 1.81615 1.83094 Alpha virt. eigenvalues -- 1.85431 1.85431 1.85431 1.90652 1.90652 Alpha virt. eigenvalues -- 1.90652 1.91784 1.91784 2.02056 2.17830 Alpha virt. eigenvalues -- 2.17830 2.17830 2.18901 2.18901 2.18901 Alpha virt. eigenvalues -- 2.35837 2.35837 2.36292 2.36292 2.36292 Alpha virt. eigenvalues -- 2.46342 2.46342 2.46342 2.51736 2.65407 Alpha virt. eigenvalues -- 2.65407 2.65430 2.65430 2.65430 2.73588 Alpha virt. eigenvalues -- 2.73588 2.73588 2.93925 3.03935 3.03935 Alpha virt. eigenvalues -- 3.03935 3.19907 3.19907 3.19907 3.22453 Alpha virt. eigenvalues -- 3.22453 3.22453 3.33307 3.33307 3.46760 Alpha virt. eigenvalues -- 4.39256 4.39256 4.39256 4.42655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135991 0.377820 0.377820 0.377820 -0.082750 -0.008627 2 H 0.377820 0.478289 -0.009230 -0.009230 -0.008627 0.000853 3 H 0.377820 -0.009230 0.478289 -0.009230 -0.008627 -0.000429 4 H 0.377820 -0.009230 -0.009230 0.478289 0.005675 0.000133 5 C -0.082750 -0.008627 -0.008627 0.005675 5.135991 0.377820 6 H -0.008627 0.000853 -0.000429 0.000133 0.377820 0.478289 7 H 0.005675 0.000133 0.000133 -0.000160 0.377820 -0.009230 8 H -0.008627 -0.000429 0.000853 0.000133 0.377820 -0.009230 9 C -0.082750 0.005675 -0.008627 -0.008627 -0.082750 0.005675 10 H 0.005675 -0.000160 0.000133 0.000133 -0.008627 0.000133 11 H -0.008627 0.000133 -0.000429 0.000853 0.005675 -0.000160 12 H -0.008627 0.000133 0.000853 -0.000429 -0.008627 0.000133 13 C -0.082750 -0.008627 0.005675 -0.008627 -0.082750 -0.008627 14 H -0.008627 0.000853 0.000133 -0.000429 -0.008627 0.000853 15 H -0.008627 -0.000429 0.000133 0.000853 0.005675 0.000133 16 H 0.005675 0.000133 -0.000160 0.000133 -0.008627 -0.000429 17 P 0.426285 -0.025014 -0.025014 -0.025014 0.426285 -0.025014 7 8 9 10 11 12 1 C 0.005675 -0.008627 -0.082750 0.005675 -0.008627 -0.008627 2 H 0.000133 -0.000429 0.005675 -0.000160 0.000133 0.000133 3 H 0.000133 0.000853 -0.008627 0.000133 -0.000429 0.000853 4 H -0.000160 0.000133 -0.008627 0.000133 0.000853 -0.000429 5 C 0.377820 0.377820 -0.082750 -0.008627 0.005675 -0.008627 6 H -0.009230 -0.009230 0.005675 0.000133 -0.000160 0.000133 7 H 0.478289 -0.009230 -0.008627 0.000853 0.000133 -0.000429 8 H -0.009230 0.478289 -0.008627 -0.000429 0.000133 0.000853 9 C -0.008627 -0.008627 5.135991 0.377820 0.377820 0.377820 10 H 0.000853 -0.000429 0.377820 0.478289 -0.009230 -0.009230 11 H 0.000133 0.000133 0.377820 -0.009230 0.478289 -0.009230 12 H -0.000429 0.000853 0.377820 -0.009230 -0.009230 0.478289 13 C -0.008627 0.005675 -0.082750 -0.008627 -0.008627 0.005675 14 H -0.000429 0.000133 0.005675 0.000133 0.000133 -0.000160 15 H 0.000133 -0.000160 -0.008627 -0.000429 0.000853 0.000133 16 H 0.000853 0.000133 -0.008627 0.000853 -0.000429 0.000133 17 P -0.025014 -0.025014 0.426285 -0.025014 -0.025014 -0.025014 13 14 15 16 17 1 C -0.082750 -0.008627 -0.008627 0.005675 0.426285 2 H -0.008627 0.000853 -0.000429 0.000133 -0.025014 3 H 0.005675 0.000133 0.000133 -0.000160 -0.025014 4 H -0.008627 -0.000429 0.000853 0.000133 -0.025014 5 C -0.082750 -0.008627 0.005675 -0.008627 0.426285 6 H -0.008627 0.000853 0.000133 -0.000429 -0.025014 7 H -0.008627 -0.000429 0.000133 0.000853 -0.025014 8 H 0.005675 0.000133 -0.000160 0.000133 -0.025014 9 C -0.082750 0.005675 -0.008627 -0.008627 0.426285 10 H -0.008627 0.000133 -0.000429 0.000853 -0.025014 11 H -0.008627 0.000133 0.000853 -0.000429 -0.025014 12 H 0.005675 -0.000160 0.000133 0.000133 -0.025014 13 C 5.135991 0.377820 0.377820 0.377820 0.426285 14 H 0.377820 0.478289 -0.009230 -0.009230 -0.025014 15 H 0.377820 -0.009230 0.478289 -0.009230 -0.025014 16 H 0.377820 -0.009230 -0.009230 0.478289 -0.025014 17 P 0.426285 -0.025014 -0.025014 -0.025014 13.316722 Mulliken charges: 1 1 C -0.412752 2 H 0.197725 3 H 0.197725 4 H 0.197725 5 C -0.412752 6 H 0.197725 7 H 0.197725 8 H 0.197725 9 C -0.412752 10 H 0.197725 11 H 0.197725 12 H 0.197725 13 C -0.412752 14 H 0.197725 15 H 0.197725 16 H 0.197725 17 P 0.278308 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180423 5 C 0.180423 9 C 0.180423 13 C 0.180423 17 P 0.278308 Electronic spatial extent (au): = 460.9611 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= -32.0550 YY= -32.0550 ZZ= -32.0550 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 2.0350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.3250 YYYY= -190.3250 ZZZZ= -190.3250 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2850 XXZZ= -59.2850 YYZZ= -59.2850 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.042764591173D+02 E-N=-1.778731862136D+03 KE= 5.009740378002D+02 Symmetry A KE= 2.857009320198D+02 Symmetry B1 KE= 7.175770192681D+01 Symmetry B2 KE= 7.175770192681D+01 Symmetry B3 KE= 7.175770192681D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000001 0.252453623 2 1 0.000995803 0.000574927 0.012369852 3 1 -0.000995803 0.000574927 0.012369852 4 1 0.000000000 -0.001149854 0.012369852 5 6 -0.000000001 -0.238015559 -0.084151207 6 1 0.000995803 -0.011470766 -0.004665330 7 1 0.000000000 -0.012045693 -0.003039191 8 1 -0.000995803 -0.011470766 -0.004665330 9 6 0.206127520 0.119007778 -0.084151208 10 1 0.010431876 0.006022846 -0.003039191 11 1 0.010431876 0.004872992 -0.004665331 12 1 0.009436073 0.006597774 -0.004665331 13 6 -0.206127519 0.119007780 -0.084151208 14 1 -0.009436073 0.006597774 -0.004665331 15 1 -0.010431876 0.004872992 -0.004665331 16 1 -0.010431876 0.006022846 -0.003039191 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.252453623 RMS 0.070957506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.289563178 RMS 0.064324164 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 --- 0.05008 0.05008 0.05008 0.05008 0.08643 Eigenvalues --- 0.08643 0.08643 0.08906 0.08906 0.08906 Eigenvalues --- 0.08906 0.08906 0.08906 0.08906 0.08906 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 0.16432 0.16432 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.73642 0.73642 0.73642 0.73642 RFO step: Lambda=-3.24202916D-01 EMin= 5.00818101D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.07403855 RMS(Int)= 0.00010697 Iteration 2 RMS(Cart)= 0.00008392 RMS(Int)= 0.00005709 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005709 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R2 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R3 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R4 2.85237 0.28956 0.00000 0.14604 0.14604 2.99841 R5 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R6 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R7 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R8 2.85237 0.28956 0.00000 0.14604 0.14604 2.99841 R9 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R10 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R11 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R12 2.85237 0.28956 0.00000 0.14604 0.14604 2.99841 R13 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R14 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R15 2.05977 0.00292 0.00000 0.00232 0.00232 2.06209 R16 2.85237 0.28956 0.00000 0.14604 0.14604 2.99841 A1 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A2 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A3 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A4 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A5 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A6 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A7 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A8 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A9 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A10 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A11 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A12 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A13 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A14 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A15 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A16 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A17 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A18 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A19 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A20 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A21 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A22 1.92063 -0.01243 0.00000 -0.01374 -0.01384 1.90679 A23 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A24 1.90052 0.01271 0.00000 0.01404 0.01393 1.91446 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.289563 0.000450 NO RMS Force 0.064324 0.000300 NO Maximum Displacement 0.173908 0.001800 NO RMS Displacement 0.073987 0.001200 NO Predicted change in Energy=-1.416257D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.586690 2 1 0 -0.889758 -0.513702 1.954361 3 1 0 0.889758 -0.513702 1.954361 4 1 0 0.000000 1.027404 1.954361 5 6 0 0.000000 -1.495946 -0.528897 6 1 0 -0.889758 -2.013823 -0.167131 7 1 0 0.000000 -1.500121 -1.620100 8 1 0 0.889758 -2.013823 -0.167131 9 6 0 1.295527 0.747973 -0.528897 10 1 0 1.299143 0.750061 -1.620100 11 1 0 1.299143 1.777465 -0.167131 12 1 0 2.188901 0.236359 -0.167131 13 6 0 -1.295527 0.747973 -0.528897 14 1 0 -2.188901 0.236359 -0.167131 15 1 0 -1.299143 1.777465 -0.167131 16 1 0 -1.299143 0.750061 -1.620100 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091211 0.000000 3 H 1.091211 1.779516 0.000000 4 H 1.091211 1.779516 1.779516 0.000000 5 C 2.591054 2.814790 2.814790 3.540320 0.000000 6 H 2.814790 2.598286 3.149249 3.813327 1.091211 7 H 3.540320 3.813327 3.813327 4.377802 1.091211 8 H 2.814790 3.149249 2.598286 3.813327 1.091211 9 C 2.591054 3.540320 2.814790 2.814790 2.591054 10 H 3.540320 4.377802 3.813327 3.813327 2.814790 11 H 2.814790 3.813327 3.149249 2.598286 3.540320 12 H 2.814790 3.813327 2.598286 3.149249 2.814790 13 C 2.591054 2.814790 3.540320 2.814790 2.591054 14 H 2.814790 2.598286 3.813327 3.149249 2.814790 15 H 2.814790 3.149249 3.813327 2.598286 3.540320 16 H 3.540320 3.813327 4.377802 3.813327 2.814790 17 P 1.586690 2.207960 2.207960 2.207960 1.586690 6 7 8 9 10 6 H 0.000000 7 H 1.779516 0.000000 8 H 1.779516 1.779516 0.000000 9 C 3.540320 2.814790 2.814790 0.000000 10 H 3.813327 2.598286 3.149249 1.091211 0.000000 11 H 4.377802 3.813327 3.813327 1.091211 1.779516 12 H 3.813327 3.149249 2.598286 1.091211 1.779516 13 C 2.814790 2.814790 3.540320 2.591054 2.814790 14 H 2.598286 3.149249 3.813327 3.540320 3.813327 15 H 3.813327 3.813327 4.377802 2.814790 3.149249 16 H 3.149249 2.598286 3.813327 2.814790 2.598286 17 P 2.207960 2.207960 2.207960 1.586690 2.207960 11 12 13 14 15 11 H 0.000000 12 H 1.779516 0.000000 13 C 2.814790 3.540320 0.000000 14 H 3.813327 4.377802 1.091211 0.000000 15 H 2.598286 3.813327 1.091211 1.779516 0.000000 16 H 3.149249 3.813327 1.091211 1.779516 1.779516 17 P 2.207960 2.207960 1.586690 2.207960 2.207960 16 17 16 H 0.000000 17 P 2.207960 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916076 0.916076 0.916076 2 1 0 0.289479 1.547787 1.547787 3 1 0 1.547787 0.289479 1.547787 4 1 0 1.547787 1.547787 0.289479 5 6 0 -0.916076 -0.916076 0.916076 6 1 0 -1.547787 -0.289479 1.547787 7 1 0 -1.547787 -1.547787 0.289479 8 1 0 -0.289479 -1.547787 1.547787 9 6 0 0.916076 -0.916076 -0.916076 10 1 0 0.289479 -1.547787 -1.547787 11 1 0 1.547787 -0.289479 -1.547787 12 1 0 1.547787 -1.547787 -0.289479 13 6 0 -0.916076 0.916076 -0.916076 14 1 0 -1.547787 1.547787 -0.289479 15 1 0 -0.289479 1.547787 -1.547787 16 1 0 -1.547787 0.289479 -1.547787 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2161074 4.2161074 4.2161074 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 292.1524544770 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.33D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\project\[N(Me)3]+\sc_p(ch3)4+_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.703032793 A.U. after 11 cycles NFock= 11 Conv=0.74D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000001 0.150204952 2 1 0.000342480 0.000197731 0.007799379 3 1 -0.000342480 0.000197731 0.007799379 4 1 0.000000000 -0.000395462 0.007799379 5 6 -0.000000001 -0.141614587 -0.050068317 6 1 0.000342480 -0.007287415 -0.002786216 7 1 0.000000000 -0.007485146 -0.002226948 8 1 -0.000342480 -0.007287415 -0.002786216 9 6 0.122641830 0.070807293 -0.050068318 10 1 0.006482327 0.003742573 -0.002226948 11 1 0.006482327 0.003347111 -0.002786216 12 1 0.006139846 0.003940304 -0.002786216 13 6 -0.122641830 0.070807294 -0.050068318 14 1 -0.006139846 0.003940304 -0.002786216 15 1 -0.006482327 0.003347111 -0.002786216 16 1 -0.006482327 0.003742573 -0.002226948 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.150204952 RMS 0.042236020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173603090 RMS 0.038576480 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= -1.37D-01 DEPred=-1.42D-01 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.66D-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)= 0.10716627 RMS(Int)= 0.02040762 Iteration 2 RMS(Cart)= 0.04052921 RMS(Int)= 0.00031702 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031702 ClnCor: largest displacement from symmetrization is 3.27D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R2 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R3 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R4 2.99841 0.17360 0.29207 0.00000 0.29207 3.29048 R5 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R6 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R7 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R8 2.99841 0.17360 0.29207 0.00000 0.29207 3.29048 R9 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R10 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R11 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R12 2.99841 0.17360 0.29207 0.00000 0.29207 3.29048 R13 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R14 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R15 2.06209 0.00226 0.00464 0.00000 0.00464 2.06673 R16 2.99841 0.17360 0.29207 0.00000 0.29207 3.29048 A1 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A2 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A3 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A4 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A5 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A6 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A7 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A8 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A9 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A10 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A11 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A12 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A13 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A14 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A15 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A16 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A17 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A18 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A19 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A20 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A21 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A22 1.90679 -0.00771 -0.02768 0.00000 -0.02825 1.87854 A23 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A24 1.91446 0.00765 0.02787 0.00000 0.02727 1.94173 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.173603 0.000450 NO RMS Force 0.038576 0.000300 NO Maximum Displacement 0.346425 0.001800 NO RMS Displacement 0.147507 0.001200 NO Predicted change in Energy=-6.929271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.741248 2 1 0 -0.882729 -0.509644 2.137682 3 1 0 0.882729 -0.509644 2.137682 4 1 0 0.000000 1.019288 2.137682 5 6 0 0.000000 -1.641664 -0.580416 6 1 0 -0.882729 -2.185307 -0.232063 7 1 0 0.000000 -1.675663 -1.673555 8 1 0 0.882729 -2.185307 -0.232063 9 6 0 1.421723 0.820832 -0.580416 10 1 0 1.451167 0.837831 -1.673555 11 1 0 1.451167 1.857119 -0.232063 12 1 0 2.333896 0.328187 -0.232063 13 6 0 -1.421723 0.820832 -0.580416 14 1 0 -2.333896 0.328187 -0.232063 15 1 0 -1.451166 1.857120 -0.232063 16 1 0 -1.451166 0.837831 -1.673555 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093667 0.000000 3 H 1.093667 1.765459 0.000000 4 H 1.093667 1.765459 1.765459 0.000000 5 C 2.843446 3.073879 3.073879 3.803777 0.000000 6 H 3.073879 2.902333 3.397114 4.082197 1.093667 7 H 3.803777 4.082197 4.082197 4.667792 1.093667 8 H 3.073879 3.397114 2.902333 4.082197 1.093667 9 C 2.843446 3.803777 3.073879 3.073879 2.843446 10 H 3.803777 4.667792 4.082197 4.082197 3.073879 11 H 3.073879 4.082197 3.397114 2.902333 3.803777 12 H 3.073879 4.082197 2.902333 3.397114 3.073879 13 C 2.843446 3.073879 3.803777 3.073879 2.843446 14 H 3.073879 2.902333 4.082197 3.397114 3.073879 15 H 3.073879 3.397114 4.082197 2.902333 3.803777 16 H 3.803777 4.082197 4.667792 4.082197 3.073879 17 P 1.741248 2.368255 2.368255 2.368255 1.741248 6 7 8 9 10 6 H 0.000000 7 H 1.765459 0.000000 8 H 1.765459 1.765459 0.000000 9 C 3.803777 3.073879 3.073879 0.000000 10 H 4.082197 2.902333 3.397114 1.093667 0.000000 11 H 4.667792 4.082197 4.082197 1.093667 1.765459 12 H 4.082197 3.397114 2.902333 1.093667 1.765459 13 C 3.073879 3.073879 3.803777 2.843446 3.073879 14 H 2.902333 3.397114 4.082197 3.803777 4.082197 15 H 4.082197 4.082197 4.667792 3.073879 3.397114 16 H 3.397114 2.902333 4.082197 3.073879 2.902333 17 P 2.368255 2.368255 2.368255 1.741248 2.368255 11 12 13 14 15 11 H 0.000000 12 H 1.765459 0.000000 13 C 3.073879 3.803777 0.000000 14 H 4.082197 4.667792 1.093667 0.000000 15 H 2.902333 4.082197 1.093667 1.765459 0.000000 16 H 3.397114 4.082197 1.093667 1.765459 1.765459 17 P 2.368255 2.368255 1.741248 2.368255 2.368255 16 17 16 H 0.000000 17 P 2.368255 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005310 1.005310 1.005310 2 1 0 0.401946 1.650314 1.650314 3 1 0 1.650314 0.401946 1.650314 4 1 0 1.650314 1.650314 0.401946 5 6 0 -1.005310 -1.005310 1.005310 6 1 0 -1.650314 -0.401946 1.650314 7 1 0 -1.650314 -1.650314 0.401946 8 1 0 -0.401946 -1.650314 1.650314 9 6 0 1.005310 -1.005310 -1.005310 10 1 0 0.401946 -1.650314 -1.650314 11 1 0 1.650314 -0.401946 -1.650314 12 1 0 1.650314 -1.650314 -0.401946 13 6 0 -1.005310 1.005310 -1.005310 14 1 0 -1.650314 1.650314 -0.401946 15 1 0 -0.401946 1.650314 -1.650314 16 1 0 -1.650314 0.401946 -1.650314 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5529434 3.5529434 3.5529434 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9148939193 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.59D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\project\[N(Me)3]+\sc_p(ch3)4+_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.817521139 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.036930949 2 1 -0.000700872 -0.000404649 -0.000656144 3 1 0.000700872 -0.000404649 -0.000656144 4 1 0.000000000 0.000809298 -0.000656144 5 6 0.000000000 -0.034818833 -0.012310316 6 1 -0.000700872 0.000483735 0.000600221 7 1 0.000000000 0.000888384 -0.000544299 8 1 0.000700872 0.000483735 0.000600221 9 6 0.030153994 0.017409416 -0.012310317 10 1 -0.000769363 -0.000444192 -0.000544299 11 1 -0.000769363 0.000365106 0.000600221 12 1 -0.000068491 -0.000848841 0.000600221 13 6 -0.030153994 0.017409417 -0.012310317 14 1 0.000068491 -0.000848841 0.000600221 15 1 0.000769363 0.000365106 0.000600221 16 1 0.000769363 -0.000444192 -0.000544299 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036930949 RMS 0.010355074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034962518 RMS 0.007739986 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 --- 0.05008 0.05008 0.05008 0.05008 0.08602 Eigenvalues --- 0.08602 0.08602 0.08602 0.08602 0.08602 Eigenvalues --- 0.08602 0.08602 0.08643 0.08643 0.08643 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 0.16432 0.16432 0.16513 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34824 0.47060 0.73642 0.73642 0.73642 RFO step: Lambda=-6.93152162D-04 EMin= 5.00818101D-02 Quartic linear search produced a step of 0.42941. Iteration 1 RMS(Cart)= 0.05717081 RMS(Int)= 0.00008427 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00008426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008426 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R2 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R3 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R4 3.29048 0.03496 0.12542 0.00482 0.13024 3.42072 R5 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R6 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R7 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R8 3.29048 0.03496 0.12542 0.00482 0.13024 3.42072 R9 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R10 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R11 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R12 3.29048 0.03496 0.12542 0.00482 0.13024 3.42072 R13 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R14 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R15 2.06673 0.00052 0.00199 0.00056 0.00256 2.06929 R16 3.29048 0.03496 0.12542 0.00482 0.13024 3.42072 A1 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A2 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A3 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A4 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A5 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A6 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A7 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A8 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A9 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A10 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A11 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A12 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A13 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A14 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A15 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A16 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A17 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A18 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A19 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A20 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A21 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A22 1.87854 0.00093 -0.01213 0.01341 0.00113 1.87967 A23 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A24 1.94173 -0.00088 0.01171 -0.01261 -0.00106 1.94066 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.034963 0.000450 NO RMS Force 0.007740 0.000300 NO Maximum Displacement 0.130236 0.001800 NO RMS Displacement 0.057170 0.001200 NO Predicted change in Energy=-2.437823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.810166 2 1 0 -0.884187 -0.510486 2.206005 3 1 0 0.884187 -0.510486 2.206005 4 1 0 0.000000 1.020971 2.206005 5 6 0 0.000000 -1.706641 -0.603389 6 1 0 -0.884187 -2.250003 -0.254044 7 1 0 0.000000 -1.739517 -1.697916 8 1 0 0.884187 -2.250003 -0.254044 9 6 0 1.477994 0.853320 -0.603389 10 1 0 1.506466 0.869759 -1.697916 11 1 0 1.506466 1.890730 -0.254044 12 1 0 2.390653 0.359273 -0.254044 13 6 0 -1.477994 0.853320 -0.603389 14 1 0 -2.390653 0.359273 -0.254044 15 1 0 -1.506466 1.890730 -0.254044 16 1 0 -1.506466 0.869759 -1.697916 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095021 0.000000 3 H 1.095021 1.768374 0.000000 4 H 1.095021 1.768374 1.768374 0.000000 5 C 2.955988 3.178878 3.178878 3.915681 0.000000 6 H 3.178878 3.012932 3.493552 4.187230 1.095021 7 H 3.915681 4.187230 4.187230 4.781306 1.095021 8 H 3.178878 3.493552 3.012932 4.187230 1.095021 9 C 2.955988 3.915681 3.178878 3.178878 2.955988 10 H 3.915681 4.781306 4.187230 4.187230 3.178878 11 H 3.178878 4.187230 3.493552 3.012932 3.915681 12 H 3.178878 4.187230 3.012932 3.493552 3.178878 13 C 2.955988 3.178878 3.915681 3.178878 2.955988 14 H 3.178878 3.012932 4.187230 3.493552 3.178878 15 H 3.178878 3.493552 4.187230 3.012932 3.915681 16 H 3.915681 4.187230 4.781306 4.187230 3.178878 17 P 1.810166 2.430810 2.430810 2.430810 1.810166 6 7 8 9 10 6 H 0.000000 7 H 1.768374 0.000000 8 H 1.768374 1.768374 0.000000 9 C 3.915681 3.178878 3.178878 0.000000 10 H 4.187230 3.012932 3.493552 1.095021 0.000000 11 H 4.781306 4.187230 4.187230 1.095021 1.768374 12 H 4.187230 3.493552 3.012932 1.095021 1.768374 13 C 3.178878 3.178878 3.915681 2.955988 3.178878 14 H 3.012932 3.493552 4.187230 3.915681 4.187230 15 H 4.187230 4.187230 4.781306 3.178878 3.493552 16 H 3.493552 3.012932 4.187230 3.178878 3.012932 17 P 2.430810 2.430810 2.430810 1.810166 2.430810 11 12 13 14 15 11 H 0.000000 12 H 1.768374 0.000000 13 C 3.178878 3.915681 0.000000 14 H 4.187230 4.781306 1.095021 0.000000 15 H 3.012932 4.187230 1.095021 1.768374 0.000000 16 H 3.493552 4.187230 1.095021 1.768374 1.768374 17 P 2.430810 2.430810 1.810166 2.430810 2.430810 16 17 16 H 0.000000 17 P 2.430810 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045100 1.045100 1.045100 2 1 0 0.440018 1.690447 1.690447 3 1 0 1.690447 0.440018 1.690447 4 1 0 1.690447 1.690447 0.440018 5 6 0 -1.045100 -1.045100 1.045100 6 1 0 -1.690447 -0.440018 1.690447 7 1 0 -1.690447 -1.690447 0.440018 8 1 0 -0.440018 -1.690447 1.690447 9 6 0 1.045100 -1.045100 -1.045100 10 1 0 0.440018 -1.690447 -1.690447 11 1 0 1.690447 -0.440018 -1.690447 12 1 0 1.690447 -1.690447 -0.440018 13 6 0 -1.045100 1.045100 -1.045100 14 1 0 -1.690447 1.690447 -0.440018 15 1 0 -0.440018 1.690447 -1.690447 16 1 0 -1.690447 0.440018 -1.690447 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3140695 3.3140695 3.3140695 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.8038141575 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.35D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\project\[N(Me)3]+\sc_p(ch3)4+_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826264649 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.008830649 2 1 -0.000270307 -0.000156062 -0.002799518 3 1 0.000270307 -0.000156062 -0.002799518 4 1 0.000000000 0.000312123 -0.002799518 5 6 0.000000000 -0.008325615 -0.002943550 6 1 -0.000270306 0.002587390 0.001080309 7 1 0.000000000 0.002743452 0.000638900 8 1 0.000270307 0.002587390 0.001080309 9 6 0.007210194 0.004162808 -0.002943550 10 1 -0.002375899 -0.001371726 0.000638900 11 1 -0.002375899 -0.001059603 0.001080309 12 1 -0.002105592 -0.001527787 0.001080309 13 6 -0.007210194 0.004162808 -0.002943550 14 1 0.002105592 -0.001527787 0.001080309 15 1 0.002375899 -0.001059603 0.001080309 16 1 0.002375899 -0.001371726 0.000638900 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008830649 RMS 0.002825438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002812383 RMS 0.001506713 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= -8.74D-03 DEPred=-2.44D-03 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 8.4853D-01 7.8203D-01 Trust test= 3.59D+00 RLast= 2.61D-01 DXMaxT set to 7.82D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05008 0.05008 0.05008 0.05008 0.08609 Eigenvalues --- 0.08609 0.08609 0.08609 0.08609 0.08609 Eigenvalues --- 0.08609 0.08609 0.08643 0.08643 0.08643 Eigenvalues --- 0.15802 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16432 0.16432 0.27865 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34932 0.73642 0.73642 0.73642 RFO step: Lambda=-1.11245427D-03 EMin= 5.00818101D-02 Quartic linear search produced a step of 0.01846. Iteration 1 RMS(Cart)= 0.01005572 RMS(Int)= 0.00013781 Iteration 2 RMS(Cart)= 0.00013623 RMS(Int)= 0.00006835 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006835 ClnCor: largest displacement from symmetrization is 7.40D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R2 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R3 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R4 3.42072 0.00043 0.00240 0.00543 0.00783 3.42855 R5 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R6 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R7 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R8 3.42072 0.00043 0.00240 0.00543 0.00783 3.42855 R9 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R10 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R11 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R12 3.42072 0.00043 0.00240 0.00543 0.00783 3.42855 R13 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R14 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R15 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06734 R16 3.42072 0.00043 0.00240 0.00543 0.00783 3.42855 A1 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A2 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A3 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A4 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A5 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A6 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A7 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A8 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A9 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A10 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A11 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A12 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A13 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A14 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A15 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A16 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A17 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A18 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A19 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A20 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A21 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A22 1.87967 0.00281 0.00002 0.01700 0.01690 1.89657 A23 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A24 1.94066 -0.00265 -0.00002 -0.01602 -0.01616 1.92450 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.002812 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.026081 0.001800 NO RMS Displacement 0.010140 0.001200 NO Predicted change in Energy=-5.592475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.814312 2 1 0 -0.888773 -0.513133 2.193238 3 1 0 0.888773 -0.513133 2.193238 4 1 0 0.000000 1.026266 2.193238 5 6 0 0.000000 -1.710549 -0.604771 6 1 0 -0.888773 -2.238849 -0.247293 7 1 0 0.000000 -1.725716 -1.698652 8 1 0 0.888773 -2.238849 -0.247293 9 6 0 1.481379 0.855275 -0.604771 10 1 0 1.494514 0.862858 -1.698652 11 1 0 1.494514 1.889124 -0.247293 12 1 0 2.383286 0.349725 -0.247293 13 6 0 -1.481379 0.855275 -0.604771 14 1 0 -2.383286 0.349725 -0.247293 15 1 0 -1.494514 1.889124 -0.247293 16 1 0 -1.494514 0.862858 -1.698652 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093987 0.000000 3 H 1.093987 1.777545 0.000000 4 H 1.093987 1.777545 1.777545 0.000000 5 C 2.962758 3.170579 3.170579 3.913951 0.000000 6 H 3.170579 2.989027 3.477636 4.172180 1.093987 7 H 3.913951 4.172180 4.172180 4.766573 1.093987 8 H 3.170579 3.477636 2.989027 4.172180 1.093987 9 C 2.962758 3.913951 3.170579 3.170579 2.962758 10 H 3.913951 4.766573 4.172180 4.172180 3.170579 11 H 3.170579 4.172180 3.477636 2.989027 3.913951 12 H 3.170579 4.172180 2.989027 3.477636 3.170579 13 C 2.962758 3.170579 3.913951 3.170579 2.962758 14 H 3.170579 2.989027 4.172180 3.477636 3.170579 15 H 3.170579 3.477636 4.172180 2.989027 3.913951 16 H 3.913951 4.172180 4.766573 4.172180 3.170579 17 P 1.814312 2.421470 2.421470 2.421470 1.814312 6 7 8 9 10 6 H 0.000000 7 H 1.777545 0.000000 8 H 1.777545 1.777545 0.000000 9 C 3.913951 3.170579 3.170579 0.000000 10 H 4.172180 2.989027 3.477636 1.093987 0.000000 11 H 4.766573 4.172180 4.172180 1.093987 1.777545 12 H 4.172180 3.477636 2.989027 1.093987 1.777545 13 C 3.170579 3.170579 3.913951 2.962758 3.170579 14 H 2.989027 3.477636 4.172180 3.913951 4.172180 15 H 4.172180 4.172180 4.766573 3.170579 3.477636 16 H 3.477636 2.989027 4.172180 3.170579 2.989027 17 P 2.421470 2.421470 2.421470 1.814312 2.421470 11 12 13 14 15 11 H 0.000000 12 H 1.777545 0.000000 13 C 3.170579 3.913951 0.000000 14 H 4.172180 4.766573 1.093987 0.000000 15 H 2.989027 4.172180 1.093987 1.777545 0.000000 16 H 3.477636 4.172180 1.093987 1.777545 1.777545 17 P 2.421470 2.421470 1.814312 2.421470 2.421470 16 17 16 H 0.000000 17 P 2.421470 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047493 1.047493 1.047493 2 1 0 0.428324 1.685238 1.685238 3 1 0 1.685238 0.428324 1.685238 4 1 0 1.685238 1.685238 0.428324 5 6 0 -1.047493 -1.047493 1.047493 6 1 0 -1.685238 -0.428324 1.685238 7 1 0 -1.685238 -1.685238 0.428324 8 1 0 -0.428324 -1.685238 1.685238 9 6 0 1.047493 -1.047493 -1.047493 10 1 0 0.428324 -1.685238 -1.685238 11 1 0 1.685238 -0.428324 -1.685238 12 1 0 1.685238 -1.685238 -0.428324 13 6 0 -1.047493 1.047493 -1.047493 14 1 0 -1.685238 1.685238 -0.428324 15 1 0 -0.428324 1.685238 -1.685238 16 1 0 -1.685238 0.428324 -1.685238 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3115628 3.3115628 3.3115628 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7456811948 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\project\[N(Me)3]+\sc_p(ch3)4+_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826974482 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.002609178 2 1 0.000073470 0.000042418 -0.000781237 3 1 -0.000073470 0.000042418 -0.000781237 4 1 0.000000000 -0.000084836 -0.000781237 5 6 0.000000000 -0.002459956 -0.000869726 6 1 0.000073470 0.000750697 0.000220420 7 1 0.000000000 0.000708279 0.000340397 8 1 -0.000073470 0.000750697 0.000220420 9 6 0.002130385 0.001229978 -0.000869726 10 1 -0.000613387 -0.000354139 0.000340397 11 1 -0.000613387 -0.000438976 0.000220420 12 1 -0.000686858 -0.000311721 0.000220420 13 6 -0.002130385 0.001229978 -0.000869726 14 1 0.000686858 -0.000311721 0.000220420 15 1 0.000613387 -0.000438976 0.000220420 16 1 0.000613387 -0.000354139 0.000340397 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609178 RMS 0.000824164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726882 RMS 0.000414416 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= -7.10D-04 DEPred=-5.59D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 1.3152D+00 2.4834D-01 Trust test= 1.27D+00 RLast= 8.28D-02 DXMaxT set to 7.82D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05008 0.05008 0.05008 0.05008 0.08643 Eigenvalues --- 0.08643 0.08643 0.08729 0.08729 0.08729 Eigenvalues --- 0.08729 0.08729 0.08729 0.08729 0.08729 Eigenvalues --- 0.11646 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16432 0.16432 0.28124 Eigenvalues --- 0.34690 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.73642 0.73642 0.73642 RFO step: Lambda=-2.24948790D-06 EMin= 5.00818101D-02 Quartic linear search produced a step of 0.36239. Iteration 1 RMS(Cart)= 0.00342382 RMS(Int)= 0.00003817 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00003493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003493 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R2 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R3 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R4 3.42855 0.00027 0.00284 0.00075 0.00359 3.43214 R5 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R6 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R7 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R8 3.42855 0.00027 0.00284 0.00075 0.00359 3.43214 R9 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R10 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R11 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R12 3.42855 0.00027 0.00284 0.00075 0.00359 3.43214 R13 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R14 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R15 2.06734 -0.00035 -0.00071 -0.00063 -0.00133 2.06600 R16 3.42855 0.00027 0.00284 0.00075 0.00359 3.43214 A1 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A2 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A3 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A4 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A5 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A6 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A7 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A8 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A9 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A10 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A11 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A12 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A13 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A14 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A15 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A16 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A17 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A18 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A19 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A20 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A21 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A22 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A23 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A24 1.92450 -0.00071 -0.00586 0.00007 -0.00586 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.008735 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-5.677738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816210 2 1 0 -0.890104 -0.513902 2.188879 3 1 0 0.890104 -0.513902 2.188879 4 1 0 0.000000 1.027804 2.188879 5 6 0 0.000000 -1.712339 -0.605403 6 1 0 -0.890104 -2.234995 -0.245115 7 1 0 0.000000 -1.721093 -1.698649 8 1 0 0.890104 -2.234995 -0.245115 9 6 0 1.482929 0.856170 -0.605403 10 1 0 1.490510 0.860547 -1.698649 11 1 0 1.490510 1.888350 -0.245115 12 1 0 2.380615 0.346645 -0.245115 13 6 0 -1.482929 0.856170 -0.605403 14 1 0 -2.380615 0.346645 -0.245115 15 1 0 -1.490510 1.888351 -0.245115 16 1 0 -1.490510 0.860547 -1.698649 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093281 0.000000 3 H 1.093281 1.780209 0.000000 4 H 1.093281 1.780209 1.780209 0.000000 5 C 2.965859 3.168051 3.168051 3.913617 0.000000 6 H 3.168051 2.981021 3.472121 4.166829 1.093281 7 H 3.913617 4.166829 4.166829 4.761229 1.093281 8 H 3.168051 3.472121 2.981021 4.166829 1.093281 9 C 2.965859 3.913617 3.168051 3.168051 2.965859 10 H 3.913617 4.761229 4.166829 4.166829 3.168051 11 H 3.168051 4.166829 3.472121 2.981021 3.913617 12 H 3.168051 4.166829 2.981021 3.472121 3.168051 13 C 2.965859 3.168051 3.913617 3.168051 2.965859 14 H 3.168051 2.981021 4.166829 3.472121 3.168051 15 H 3.168051 3.472121 4.166829 2.981021 3.913617 16 H 3.913617 4.166829 4.761229 4.166829 3.168051 17 P 1.816210 2.418175 2.418175 2.418175 1.816210 6 7 8 9 10 6 H 0.000000 7 H 1.780209 0.000000 8 H 1.780209 1.780209 0.000000 9 C 3.913617 3.168051 3.168051 0.000000 10 H 4.166829 2.981021 3.472121 1.093281 0.000000 11 H 4.761229 4.166829 4.166829 1.093281 1.780209 12 H 4.166829 3.472121 2.981021 1.093281 1.780209 13 C 3.168051 3.168051 3.913617 2.965859 3.168051 14 H 2.981021 3.472121 4.166829 3.913617 4.166829 15 H 4.166829 4.166829 4.761229 3.168051 3.472121 16 H 3.472121 2.981021 4.166829 3.168051 2.981021 17 P 2.418175 2.418175 2.418175 1.816210 2.418175 11 12 13 14 15 11 H 0.000000 12 H 1.780209 0.000000 13 C 3.168051 3.913617 0.000000 14 H 4.166829 4.761229 1.093281 0.000000 15 H 2.981021 4.166829 1.093281 1.780209 0.000000 16 H 3.472121 4.166829 1.093281 1.780209 1.780209 17 P 2.418175 2.418175 1.816210 2.418175 2.418175 16 17 16 H 0.000000 17 P 2.418175 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048589 1.048589 1.048589 2 1 0 0.424551 1.683349 1.683349 3 1 0 1.683349 0.424551 1.683349 4 1 0 1.683349 1.683349 0.424551 5 6 0 -1.048589 -1.048589 1.048589 6 1 0 -1.683349 -0.424551 1.683349 7 1 0 -1.683349 -1.683349 0.424551 8 1 0 -0.424551 -1.683349 1.683349 9 6 0 1.048589 -1.048589 -1.048589 10 1 0 0.424551 -1.683349 -1.683349 11 1 0 1.683349 -0.424551 -1.683349 12 1 0 1.683349 -1.683349 -0.424551 13 6 0 -1.048589 1.048589 -1.048589 14 1 0 -1.683349 1.683349 -0.424551 15 1 0 -0.424551 1.683349 -1.683349 16 1 0 -1.683349 0.424551 -1.683349 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095671 3.3095671 3.3095671 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6996044670 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\project\[N(Me)3]+\sc_p(ch3)4+_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030350 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000047675 2 1 -0.000002661 -0.000001536 0.000005733 3 1 0.000002661 -0.000001536 0.000005733 4 1 0.000000000 0.000003072 0.000005733 5 6 0.000000000 -0.000044949 -0.000015892 6 1 -0.000002661 -0.000005917 -0.000000463 7 1 0.000000000 -0.000004381 -0.000004807 8 1 0.000002661 -0.000005917 -0.000000463 9 6 0.000038927 0.000022474 -0.000015892 10 1 0.000003794 0.000002190 -0.000004807 11 1 0.000003794 0.000005263 -0.000000463 12 1 0.000006455 0.000000654 -0.000000463 13 6 -0.000038927 0.000022474 -0.000015892 14 1 -0.000006455 0.000000654 -0.000000463 15 1 -0.000003794 0.000005263 -0.000000463 16 1 -0.000003794 0.000002190 -0.000004807 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047675 RMS 0.000013719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064874 RMS 0.000014647 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= -5.59D-05 DEPred=-5.68D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.3152D+00 9.0757D-02 Trust test= 9.84D-01 RLast= 3.03D-02 DXMaxT set to 7.82D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05008 0.05008 0.05008 0.05008 0.08643 Eigenvalues --- 0.08643 0.08643 0.08772 0.08772 0.08772 Eigenvalues --- 0.08772 0.08772 0.08772 0.08772 0.08772 Eigenvalues --- 0.11777 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16432 0.16432 0.27674 Eigenvalues --- 0.34641 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.73642 0.73642 0.73642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.37831265D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00199 -0.00199 Iteration 1 RMS(Cart)= 0.00010980 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R2 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R3 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R4 3.43214 0.00006 0.00001 0.00024 0.00025 3.43239 R5 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R6 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R7 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R8 3.43214 0.00006 0.00001 0.00024 0.00025 3.43239 R9 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R10 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R11 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R12 3.43214 0.00006 0.00001 0.00024 0.00025 3.43239 R13 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R14 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R15 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R16 3.43214 0.00006 0.00001 0.00024 0.00025 3.43239 A1 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A2 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A3 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A4 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A5 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A6 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A7 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A8 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A9 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A10 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A11 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A12 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A13 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A14 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A15 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A16 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A17 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A18 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A19 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A20 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A21 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A22 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A23 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A24 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.268197D-08 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) 1.8162 -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) 1.8162 -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) 1.8162 -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) 1.8162 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.0086 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0086 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.93 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0086 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.93 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.93 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0086 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0086 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.93 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0086 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.93 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.93 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0086 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0086 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.93 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0086 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.93 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.93 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0086 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0086 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.93 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0086 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.93 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.93 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816210 2 1 0 -0.890104 -0.513902 2.188879 3 1 0 0.890104 -0.513902 2.188879 4 1 0 0.000000 1.027804 2.188879 5 6 0 0.000000 -1.712339 -0.605403 6 1 0 -0.890104 -2.234995 -0.245115 7 1 0 0.000000 -1.721093 -1.698649 8 1 0 0.890104 -2.234995 -0.245115 9 6 0 1.482929 0.856170 -0.605403 10 1 0 1.490510 0.860547 -1.698649 11 1 0 1.490510 1.888350 -0.245115 12 1 0 2.380615 0.346645 -0.245115 13 6 0 -1.482929 0.856170 -0.605403 14 1 0 -2.380615 0.346645 -0.245115 15 1 0 -1.490510 1.888351 -0.245115 16 1 0 -1.490510 0.860547 -1.698649 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093281 0.000000 3 H 1.093281 1.780209 0.000000 4 H 1.093281 1.780209 1.780209 0.000000 5 C 2.965859 3.168051 3.168051 3.913617 0.000000 6 H 3.168051 2.981021 3.472121 4.166829 1.093281 7 H 3.913617 4.166829 4.166829 4.761229 1.093281 8 H 3.168051 3.472121 2.981021 4.166829 1.093281 9 C 2.965859 3.913617 3.168051 3.168051 2.965859 10 H 3.913617 4.761229 4.166829 4.166829 3.168051 11 H 3.168051 4.166829 3.472121 2.981021 3.913617 12 H 3.168051 4.166829 2.981021 3.472121 3.168051 13 C 2.965859 3.168051 3.913617 3.168051 2.965859 14 H 3.168051 2.981021 4.166829 3.472121 3.168051 15 H 3.168051 3.472121 4.166829 2.981021 3.913617 16 H 3.913617 4.166829 4.761229 4.166829 3.168051 17 P 1.816210 2.418175 2.418175 2.418175 1.816210 6 7 8 9 10 6 H 0.000000 7 H 1.780209 0.000000 8 H 1.780209 1.780209 0.000000 9 C 3.913617 3.168051 3.168051 0.000000 10 H 4.166829 2.981021 3.472121 1.093281 0.000000 11 H 4.761229 4.166829 4.166829 1.093281 1.780209 12 H 4.166829 3.472121 2.981021 1.093281 1.780209 13 C 3.168051 3.168051 3.913617 2.965859 3.168051 14 H 2.981021 3.472121 4.166829 3.913617 4.166829 15 H 4.166829 4.166829 4.761229 3.168051 3.472121 16 H 3.472121 2.981021 4.166829 3.168051 2.981021 17 P 2.418175 2.418175 2.418175 1.816210 2.418175 11 12 13 14 15 11 H 0.000000 12 H 1.780209 0.000000 13 C 3.168051 3.913617 0.000000 14 H 4.166829 4.761229 1.093281 0.000000 15 H 2.981021 4.166829 1.093281 1.780209 0.000000 16 H 3.472121 4.166829 1.093281 1.780209 1.780209 17 P 2.418175 2.418175 1.816210 2.418175 2.418175 16 17 16 H 0.000000 17 P 2.418175 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048589 1.048589 1.048589 2 1 0 0.424551 1.683349 1.683349 3 1 0 1.683349 0.424551 1.683349 4 1 0 1.683349 1.683349 0.424551 5 6 0 -1.048589 -1.048589 1.048589 6 1 0 -1.683349 -0.424551 1.683349 7 1 0 -1.683349 -1.683349 0.424551 8 1 0 -0.424551 -1.683349 1.683349 9 6 0 1.048589 -1.048589 -1.048589 10 1 0 0.424551 -1.683349 -1.683349 11 1 0 1.683349 -0.424551 -1.683349 12 1 0 1.683349 -1.683349 -0.424551 13 6 0 -1.048589 1.048589 -1.048589 14 1 0 -1.683349 1.683349 -0.424551 15 1 0 -0.424551 1.683349 -1.683349 16 1 0 -1.683349 0.424551 -1.683349 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095671 3.3095671 3.3095671 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34283 -10.37610 -10.37610 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73301 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60228 -0.60228 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53930 -0.53930 -0.53930 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10154 -0.05087 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24762 Alpha virt. eigenvalues -- 0.24762 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47408 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57695 0.57695 0.57695 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71106 0.71630 0.71630 0.71630 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23836 1.30728 1.30728 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75122 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87439 1.87439 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96550 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19113 2.19113 2.19113 2.19413 2.19413 Alpha virt. eigenvalues -- 2.41973 2.47515 2.47515 2.47515 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67393 Alpha virt. eigenvalues -- 2.67393 2.67393 2.95834 3.00659 3.00659 Alpha virt. eigenvalues -- 3.00659 3.22462 3.22462 3.22462 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25160 3.25160 3.25160 3.34976 Alpha virt. eigenvalues -- 4.26251 4.27348 4.27348 4.27348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135720 0.377514 0.377514 0.377514 -0.032286 -0.001797 2 H 0.377514 0.484047 -0.016358 -0.016358 -0.001797 0.000785 3 H 0.377514 -0.016358 0.484047 -0.016358 -0.001797 -0.000137 4 H 0.377514 -0.016358 -0.016358 0.484047 0.001669 0.000006 5 C -0.032286 -0.001797 -0.001797 0.001669 5.135720 0.377514 6 H -0.001797 0.000785 -0.000137 0.000006 0.377514 0.484047 7 H 0.001669 0.000006 0.000006 -0.000029 0.377514 -0.016358 8 H -0.001797 -0.000137 0.000785 0.000006 0.377514 -0.016358 9 C -0.032286 0.001669 -0.001797 -0.001797 -0.032286 0.001669 10 H 0.001669 -0.000029 0.000006 0.000006 -0.001797 0.000006 11 H -0.001797 0.000006 -0.000137 0.000785 0.001669 -0.000029 12 H -0.001797 0.000006 0.000785 -0.000137 -0.001797 0.000006 13 C -0.032286 -0.001797 0.001669 -0.001797 -0.032286 -0.001797 14 H -0.001797 0.000785 0.000006 -0.000137 -0.001797 0.000785 15 H -0.001797 -0.000137 0.000006 0.000785 0.001669 0.000006 16 H 0.001669 0.000006 -0.000029 0.000006 -0.001797 -0.000137 17 P 0.345331 -0.021436 -0.021436 -0.021436 0.345331 -0.021436 7 8 9 10 11 12 1 C 0.001669 -0.001797 -0.032286 0.001669 -0.001797 -0.001797 2 H 0.000006 -0.000137 0.001669 -0.000029 0.000006 0.000006 3 H 0.000006 0.000785 -0.001797 0.000006 -0.000137 0.000785 4 H -0.000029 0.000006 -0.001797 0.000006 0.000785 -0.000137 5 C 0.377514 0.377514 -0.032286 -0.001797 0.001669 -0.001797 6 H -0.016358 -0.016358 0.001669 0.000006 -0.000029 0.000006 7 H 0.484047 -0.016358 -0.001797 0.000785 0.000006 -0.000137 8 H -0.016358 0.484047 -0.001797 -0.000137 0.000006 0.000785 9 C -0.001797 -0.001797 5.135720 0.377514 0.377514 0.377514 10 H 0.000785 -0.000137 0.377514 0.484047 -0.016358 -0.016358 11 H 0.000006 0.000006 0.377514 -0.016358 0.484047 -0.016358 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016358 0.484047 13 C -0.001797 0.001669 -0.032286 -0.001797 -0.001797 0.001669 14 H -0.000137 0.000006 0.001669 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001797 -0.000137 0.000785 0.000006 16 H 0.000785 0.000006 -0.001797 0.000785 -0.000137 0.000006 17 P -0.021436 -0.021436 0.345331 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032286 -0.001797 -0.001797 0.001669 0.345331 2 H -0.001797 0.000785 -0.000137 0.000006 -0.021436 3 H 0.001669 0.000006 0.000006 -0.000029 -0.021436 4 H -0.001797 -0.000137 0.000785 0.000006 -0.021436 5 C -0.032286 -0.001797 0.001669 -0.001797 0.345331 6 H -0.001797 0.000785 0.000006 -0.000137 -0.021436 7 H -0.001797 -0.000137 0.000006 0.000785 -0.021436 8 H 0.001669 0.000006 -0.000029 0.000006 -0.021436 9 C -0.032286 0.001669 -0.001797 -0.001797 0.345331 10 H -0.001797 0.000006 -0.000137 0.000785 -0.021436 11 H -0.001797 0.000006 0.000785 -0.000137 -0.021436 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021436 13 C 5.135720 0.377514 0.377514 0.377514 0.345331 14 H 0.377514 0.484047 -0.016358 -0.016358 -0.021436 15 H 0.377514 -0.016358 0.484047 -0.016358 -0.021436 16 H 0.377514 -0.016358 -0.016358 0.484047 -0.021436 17 P 0.345331 -0.021436 -0.021436 -0.021436 13.150767 Mulliken charges: 1 1 C -0.510963 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510963 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510963 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510963 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.725139 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068715 5 C 0.068715 9 C 0.068715 13 C 0.068715 17 P 0.725139 Electronic spatial extent (au): = 603.0270 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= -31.2641 YY= -31.2641 ZZ= -31.2641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8164 YYYY= -246.8164 ZZZZ= -246.8164 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3867 XXZZ= -74.3867 YYZZ= -74.3867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626996044670D+02 E-N=-1.693616819720D+03 KE= 4.978552633628D+02 Symmetry A KE= 2.853339609962D+02 Symmetry B1 KE= 7.084043412219D+01 Symmetry B2 KE= 7.084043412219D+01 Symmetry B3 KE= 7.084043412219D+01 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|SC39 16|10-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||[p(ch3)4]+ 631G||1,1|C,-0.0000000006,0.0000000083,1.8162 102357|H,-0.8901043029,-0.5139019444,2.1888785307|H,0.8901042977,-0.51 39019509,2.1888785313|H,0.0000000031,1.0278039245,2.188878525|C,-0.000 0000061,-1.7123394334,-0.605403406|H,-0.8901043084,-2.2349951176,-0.24 51147567|H,-0.0000000058,-1.7210931691,-1.6986489942|H,0.8901042922,-2 .2349951241,-0.2451147562|C,1.4829294515,0.8561697095,-0.6054034156|H, 1.4905104057,0.8605465709,-1.6986490038|H,1.490510409,1.8883504914,-0. 2451147721|H,2.3806147037,0.346644616,-0.2451147658|C,-1.4829294449,0. 8561697203,-0.6054034165|H,-2.380614701,0.3466446334,-0.2451147673|H,- 1.490510395,1.8883505023,-0.245114773|H,-1.4905103983,0.8605465818,-1. 6986490048|P,0.,0.0000000012,-0.0000000006||Version=EM64W-G09RevD.01|S tate=1-A1|HF=-500.8270303|RMSD=4.950e-009|RMSF=1.372e-005|Dipole=0.,0. ,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:20:45 2018.