Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5368. 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 09-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\P(CH3)4 +_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81662 H 0. 1.02782 2.18945 H -0.89012 -0.51391 2.18945 H 0.89012 -0.51391 2.18945 C 0. -1.71273 -0.60554 H -0.89012 -2.23554 -0.2453 H 0. -1.72163 -1.69886 H 0.89012 -2.23554 -0.2453 C -1.48326 0.85636 -0.60554 H -1.49097 1.88864 -0.2453 H -1.49097 0.86081 -1.69886 H -2.38109 0.3469 -0.2453 C 1.48326 0.85636 -0.60554 H 1.49097 0.86081 -1.69886 H 1.49097 1.88864 -0.2453 H 2.38109 0.3469 -0.2453 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 estimate D2E/DX2 ! ! R2 R(1,3) 1.0934 estimate D2E/DX2 ! ! R3 R(1,4) 1.0934 estimate D2E/DX2 ! ! R4 R(1,17) 1.8166 estimate D2E/DX2 ! ! R5 R(5,6) 1.0934 estimate D2E/DX2 ! ! R6 R(5,7) 1.0934 estimate D2E/DX2 ! ! R7 R(5,8) 1.0934 estimate D2E/DX2 ! ! R8 R(5,17) 1.8166 estimate D2E/DX2 ! ! R9 R(9,10) 1.0934 estimate D2E/DX2 ! ! R10 R(9,11) 1.0934 estimate D2E/DX2 ! ! R11 R(9,12) 1.0934 estimate D2E/DX2 ! ! R12 R(9,17) 1.8166 estimate D2E/DX2 ! ! R13 R(13,14) 1.0934 estimate D2E/DX2 ! ! R14 R(13,15) 1.0934 estimate D2E/DX2 ! ! R15 R(13,16) 1.0934 estimate D2E/DX2 ! ! R16 R(13,17) 1.8166 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0008 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0008 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9377 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0008 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9377 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9377 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0008 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0008 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9377 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0008 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9377 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9377 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0008 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0008 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9377 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0008 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.9377 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9377 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0008 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0008 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9377 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0008 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.9377 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9377 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) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 180.0 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) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 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) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 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) 180.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0 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) 60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816620 2 1 0 0.000000 1.027824 2.189451 3 1 0 -0.890121 -0.513912 2.189451 4 1 0 0.890121 -0.513912 2.189451 5 6 0 0.000000 -1.712726 -0.605540 6 1 0 -0.890121 -2.235539 -0.245297 7 1 0 0.000000 -1.721627 -1.698858 8 1 0 0.890121 -2.235539 -0.245297 9 6 0 -1.483264 0.856363 -0.605540 10 1 0 -1.490973 1.888637 -0.245297 11 1 0 -1.490973 0.860813 -1.698858 12 1 0 -2.381094 0.346902 -0.245297 13 6 0 1.483264 0.856363 -0.605540 14 1 0 1.490973 0.860813 -1.698858 15 1 0 1.490973 1.888637 -0.245297 16 1 0 2.381094 0.346902 -0.245297 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093355 0.000000 3 H 1.093355 1.780243 0.000000 4 H 1.093355 1.780243 1.780243 0.000000 5 C 2.966529 3.914408 3.168825 3.168825 0.000000 6 H 3.168825 4.167715 2.981945 3.472932 1.093355 7 H 3.914408 4.762188 4.167715 4.167715 1.093355 8 H 3.168825 4.167715 3.472932 2.981945 1.093355 9 C 2.966529 3.168825 3.168825 3.914408 2.966529 10 H 3.168825 2.981945 3.472932 4.167715 3.914408 11 H 3.914408 4.167715 4.167715 4.762188 3.168825 12 H 3.168825 3.472932 2.981945 4.167715 3.168825 13 C 2.966529 3.168825 3.914408 3.168825 2.966529 14 H 3.914408 4.167715 4.762188 4.167715 3.168825 15 H 3.168825 2.981945 4.167715 3.472932 3.914408 16 H 3.168825 3.472932 4.167715 2.981945 3.168825 17 P 1.816620 2.418702 2.418702 2.418702 1.816620 6 7 8 9 10 6 H 0.000000 7 H 1.780243 0.000000 8 H 1.780243 1.780243 0.000000 9 C 3.168825 3.168825 3.914408 0.000000 10 H 4.167715 4.167715 4.762188 1.093355 0.000000 11 H 3.472932 2.981945 4.167715 1.093355 1.780243 12 H 2.981945 3.472932 4.167715 1.093355 1.780243 13 C 3.914408 3.168825 3.168825 2.966529 3.168825 14 H 4.167715 2.981945 3.472932 3.168825 3.472932 15 H 4.762188 4.167715 4.167715 3.168825 2.981945 16 H 4.167715 3.472932 2.981945 3.914408 4.167715 17 P 2.418702 2.418702 2.418702 1.816620 2.418702 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168825 3.914408 0.000000 14 H 2.981945 4.167715 1.093355 0.000000 15 H 3.472932 4.167715 1.093355 1.780243 0.000000 16 H 4.167715 4.762188 1.093355 1.780243 1.780243 17 P 2.418702 2.418702 1.816620 2.418702 2.418702 16 17 16 H 0.000000 17 P 2.418702 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 1.048826 1.048826 1.048826 2 1 0 1.683688 1.683688 0.424866 3 1 0 0.424866 1.683688 1.683688 4 1 0 1.683688 0.424866 1.683688 5 6 0 -1.048826 -1.048826 1.048826 6 1 0 -1.683688 -0.424866 1.683688 7 1 0 -1.683688 -1.683688 0.424866 8 1 0 -0.424866 -1.683688 1.683688 9 6 0 -1.048826 1.048826 -1.048826 10 1 0 -0.424866 1.683688 -1.683688 11 1 0 -1.683688 0.424866 -1.683688 12 1 0 -1.683688 1.683688 -0.424866 13 6 0 1.048826 -1.048826 -1.048826 14 1 0 0.424866 -1.683688 -1.683688 15 1 0 1.683688 -0.424866 -1.683688 16 1 0 1.683688 -1.683688 -0.424866 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080889 3.3080889 3.3080889 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 262.6465069083 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-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) = -500.827030205 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60221 -0.60221 -0.57872 Alpha occ. eigenvalues -- -0.57872 -0.57872 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10151 -0.05115 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02554 0.19717 0.19717 0.19717 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29668 0.43582 0.43582 0.43582 Alpha virt. eigenvalues -- 0.46747 0.46747 0.46747 0.47403 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57685 0.57685 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71107 0.71609 0.71609 0.71609 0.74102 Alpha virt. eigenvalues -- 0.74102 0.81600 0.81600 0.81600 1.09558 Alpha virt. eigenvalues -- 1.09558 1.09558 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23849 1.30713 1.30713 1.50563 1.50563 Alpha virt. eigenvalues -- 1.50563 1.75090 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85334 1.87436 1.87436 1.88012 1.88012 Alpha virt. eigenvalues -- 1.88012 1.93270 1.93270 1.93270 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14666 2.14666 2.14666 Alpha virt. eigenvalues -- 2.19080 2.19080 2.19080 2.19381 2.19381 Alpha virt. eigenvalues -- 2.41977 2.47522 2.47522 2.47522 2.61123 Alpha virt. eigenvalues -- 2.61123 2.65354 2.65354 2.65354 2.67374 Alpha virt. eigenvalues -- 2.67374 2.67374 2.95803 3.00631 3.00631 Alpha virt. eigenvalues -- 3.00631 3.22452 3.22452 3.22452 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25156 3.25156 3.25156 3.34963 Alpha virt. eigenvalues -- 4.26246 4.27334 4.27334 4.27334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135777 0.377497 0.377497 0.377497 -0.032240 -0.001792 2 H 0.377497 0.484073 -0.016371 -0.016371 0.001666 0.000006 3 H 0.377497 -0.016371 0.484073 -0.016371 -0.001792 0.000784 4 H 0.377497 -0.016371 -0.016371 0.484073 -0.001792 -0.000137 5 C -0.032240 0.001666 -0.001792 -0.001792 5.135777 0.377497 6 H -0.001792 0.000006 0.000784 -0.000137 0.377497 0.484073 7 H 0.001666 -0.000029 0.000006 0.000006 0.377497 -0.016371 8 H -0.001792 0.000006 -0.000137 0.000784 0.377497 -0.016371 9 C -0.032240 -0.001792 -0.001792 0.001666 -0.032240 -0.001792 10 H -0.001792 0.000784 -0.000137 0.000006 0.001666 0.000006 11 H 0.001666 0.000006 0.000006 -0.000029 -0.001792 -0.000137 12 H -0.001792 -0.000137 0.000784 0.000006 -0.001792 0.000784 13 C -0.032240 -0.001792 0.001666 -0.001792 -0.032240 0.001666 14 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 0.000006 15 H -0.001792 0.000784 0.000006 -0.000137 0.001666 -0.000029 16 H -0.001792 -0.000137 0.000006 0.000784 -0.001792 0.000006 17 P 0.345252 -0.021422 -0.021422 -0.021422 0.345252 -0.021422 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032240 -0.001792 0.001666 -0.001792 2 H -0.000029 0.000006 -0.001792 0.000784 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000784 4 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 5 C 0.377497 0.377497 -0.032240 0.001666 -0.001792 -0.001792 6 H -0.016371 -0.016371 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484073 -0.016371 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016371 0.484073 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135777 0.377497 0.377497 0.377497 10 H 0.000006 -0.000029 0.377497 0.484073 -0.016371 -0.016371 11 H 0.000784 0.000006 0.377497 -0.016371 0.484073 -0.016371 12 H -0.000137 0.000006 0.377497 -0.016371 -0.016371 0.484073 13 C -0.001792 -0.001792 -0.032240 -0.001792 -0.001792 0.001666 14 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 15 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 16 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 17 P -0.021422 -0.021422 0.345252 -0.021422 -0.021422 -0.021422 13 14 15 16 17 1 C -0.032240 0.001666 -0.001792 -0.001792 0.345252 2 H -0.001792 0.000006 0.000784 -0.000137 -0.021422 3 H 0.001666 -0.000029 0.000006 0.000006 -0.021422 4 H -0.001792 0.000006 -0.000137 0.000784 -0.021422 5 C -0.032240 -0.001792 0.001666 -0.001792 0.345252 6 H 0.001666 0.000006 -0.000029 0.000006 -0.021422 7 H -0.001792 0.000784 0.000006 -0.000137 -0.021422 8 H -0.001792 -0.000137 0.000006 0.000784 -0.021422 9 C -0.032240 -0.001792 -0.001792 0.001666 0.345252 10 H -0.001792 -0.000137 0.000784 0.000006 -0.021422 11 H -0.001792 0.000784 -0.000137 0.000006 -0.021422 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021422 13 C 5.135777 0.377497 0.377497 0.377497 0.345252 14 H 0.377497 0.484073 -0.016371 -0.016371 -0.021422 15 H 0.377497 -0.016371 0.484073 -0.016371 -0.021422 16 H 0.377497 -0.016371 -0.016371 0.484073 -0.021422 17 P 0.345252 -0.021422 -0.021422 -0.021422 13.150597 Mulliken charges: 1 1 C -0.511043 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.511043 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.511043 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.511043 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.725463 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068634 5 C 0.068634 9 C 0.068634 13 C 0.068634 17 P 0.725463 Electronic spatial extent (au): = 603.2578 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= -31.2614 YY= -31.2614 ZZ= -31.2614 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= 1.9939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9041 YYYY= -246.9041 ZZZZ= -246.9041 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4051 XXZZ= -74.4051 YYZZ= -74.4051 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626465069083D+02 E-N=-1.693508631192D+03 KE= 4.978517109772D+02 Symmetry A KE= 2.853336160865D+02 Symmetry B1 KE= 7.083936496354D+01 Symmetry B2 KE= 7.083936496354D+01 Symmetry B3 KE= 7.083936496354D+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 0.000000000 -0.000002577 2 1 0.000000000 -0.000033027 -0.000037769 3 1 0.000028603 0.000016514 -0.000037769 4 1 -0.000028603 0.000016514 -0.000037769 5 6 0.000000000 0.000002430 0.000000859 6 1 0.000028603 0.000041114 -0.000002979 7 1 0.000000000 0.000024600 0.000043728 8 1 -0.000028603 0.000041114 -0.000002979 9 6 0.000002104 -0.000001215 0.000000859 10 1 0.000021304 -0.000045328 -0.000002979 11 1 0.000021304 -0.000012300 0.000043728 12 1 0.000049907 0.000004214 -0.000002979 13 6 -0.000002104 -0.000001215 0.000000859 14 1 -0.000021304 -0.000012300 0.000043728 15 1 -0.000021304 -0.000045328 -0.000002979 16 1 -0.000049907 0.000004214 -0.000002979 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049907 RMS 0.000024348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115886 RMS 0.000033436 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00944 0.00944 0.00944 0.00944 0.05318 Eigenvalues --- 0.05318 0.05318 0.06099 0.06099 0.06099 Eigenvalues --- 0.06099 0.06099 0.06099 0.06099 0.06099 Eigenvalues --- 0.14690 0.14690 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24850 Eigenvalues --- 0.24850 0.24850 0.24850 0.34428 0.34428 Eigenvalues --- 0.34428 0.34428 0.34428 0.34428 0.34428 Eigenvalues --- 0.34428 0.34428 0.34428 0.34428 0.34428 RFO step: Lambda=-3.75921581D-07 EMin= 9.44395944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032610 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.80D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R2 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R3 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R4 3.43292 -0.00012 0.00000 -0.00047 -0.00047 3.43245 R5 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R6 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R7 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R8 3.43292 -0.00012 0.00000 -0.00047 -0.00047 3.43245 R9 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R10 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R11 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R12 3.43292 -0.00012 0.00000 -0.00047 -0.00047 3.43245 R13 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R14 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R15 2.06614 -0.00004 0.00000 -0.00013 -0.00013 2.06601 R16 3.43292 -0.00012 0.00000 -0.00047 -0.00047 3.43245 A1 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A2 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A3 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A4 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A5 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A6 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A7 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A8 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A9 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A10 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A11 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A12 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A13 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A14 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A15 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A16 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A17 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A18 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A19 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A20 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A21 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A22 1.90242 0.00003 0.00000 0.00016 0.00016 1.90258 A23 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A24 1.91877 -0.00002 0.00000 -0.00015 -0.00015 1.91862 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.879608D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8166 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0934 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0934 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8166 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0934 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8166 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0934 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8166 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0008 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0008 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9377 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0008 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9377 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9377 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0008 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0008 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9377 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0008 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9377 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9377 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0008 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0008 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9377 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0008 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9377 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9377 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0008 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0008 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9377 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0008 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9377 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9377 -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) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 180.0 -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) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -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) -180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0 -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 1.816620 2 1 0 0.000000 1.027824 2.189451 3 1 0 -0.890121 -0.513912 2.189451 4 1 0 0.890121 -0.513912 2.189451 5 6 0 0.000000 -1.712726 -0.605540 6 1 0 -0.890121 -2.235539 -0.245297 7 1 0 0.000000 -1.721627 -1.698858 8 1 0 0.890121 -2.235539 -0.245297 9 6 0 -1.483264 0.856363 -0.605540 10 1 0 -1.490973 1.888637 -0.245297 11 1 0 -1.490973 0.860813 -1.698858 12 1 0 -2.381094 0.346902 -0.245297 13 6 0 1.483264 0.856363 -0.605540 14 1 0 1.490973 0.860813 -1.698858 15 1 0 1.490973 1.888637 -0.245297 16 1 0 2.381094 0.346902 -0.245297 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093355 0.000000 3 H 1.093355 1.780243 0.000000 4 H 1.093355 1.780243 1.780243 0.000000 5 C 2.966529 3.914408 3.168825 3.168825 0.000000 6 H 3.168825 4.167715 2.981945 3.472932 1.093355 7 H 3.914408 4.762188 4.167715 4.167715 1.093355 8 H 3.168825 4.167715 3.472932 2.981945 1.093355 9 C 2.966529 3.168825 3.168825 3.914408 2.966529 10 H 3.168825 2.981945 3.472932 4.167715 3.914408 11 H 3.914408 4.167715 4.167715 4.762188 3.168825 12 H 3.168825 3.472932 2.981945 4.167715 3.168825 13 C 2.966529 3.168825 3.914408 3.168825 2.966529 14 H 3.914408 4.167715 4.762188 4.167715 3.168825 15 H 3.168825 2.981945 4.167715 3.472932 3.914408 16 H 3.168825 3.472932 4.167715 2.981945 3.168825 17 P 1.816620 2.418702 2.418702 2.418702 1.816620 6 7 8 9 10 6 H 0.000000 7 H 1.780243 0.000000 8 H 1.780243 1.780243 0.000000 9 C 3.168825 3.168825 3.914408 0.000000 10 H 4.167715 4.167715 4.762188 1.093355 0.000000 11 H 3.472932 2.981945 4.167715 1.093355 1.780243 12 H 2.981945 3.472932 4.167715 1.093355 1.780243 13 C 3.914408 3.168825 3.168825 2.966529 3.168825 14 H 4.167715 2.981945 3.472932 3.168825 3.472932 15 H 4.762188 4.167715 4.167715 3.168825 2.981945 16 H 4.167715 3.472932 2.981945 3.914408 4.167715 17 P 2.418702 2.418702 2.418702 1.816620 2.418702 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168825 3.914408 0.000000 14 H 2.981945 4.167715 1.093355 0.000000 15 H 3.472932 4.167715 1.093355 1.780243 0.000000 16 H 4.167715 4.762188 1.093355 1.780243 1.780243 17 P 2.418702 2.418702 1.816620 2.418702 2.418702 16 17 16 H 0.000000 17 P 2.418702 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 1.048826 1.048826 1.048826 2 1 0 1.683688 1.683688 0.424866 3 1 0 0.424866 1.683688 1.683688 4 1 0 1.683688 0.424866 1.683688 5 6 0 -1.048826 -1.048826 1.048826 6 1 0 -1.683688 -0.424866 1.683688 7 1 0 -1.683688 -1.683688 0.424866 8 1 0 -0.424866 -1.683688 1.683688 9 6 0 -1.048826 1.048826 -1.048826 10 1 0 -0.424866 1.683688 -1.683688 11 1 0 -1.683688 0.424866 -1.683688 12 1 0 -1.683688 1.683688 -0.424866 13 6 0 1.048826 -1.048826 -1.048826 14 1 0 0.424866 -1.683688 -1.683688 15 1 0 1.683688 -0.424866 -1.683688 16 1 0 1.683688 -1.683688 -0.424866 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080889 3.3080889 3.3080889 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|YZ13 712|09-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||1,1|C,0.0000000001,-0.0000000008,1 .81662042|H,0.0000000001,1.0278235,2.18945147|H,-0.8901212622,-0.51391 17514,2.1894514696|H,0.8901212625,-0.5139117513,2.1894514695|C,0.00000 00001,-1.7127261571,-0.6055401405|H,-0.8901212623,-2.2355385587,-0.245 2965123|H,0.,-1.7216268078,-1.6988584469|H,0.8901212625,-2.2355385586, -0.2452965124|C,-1.4832643618,0.8563630785,-0.6055401397|H,-1.49097255 18,1.8886369047,-0.245296511|H,-1.4909725518,0.8608134043,-1.698858446 |H,-2.381093814,0.3469016534,-0.2452965114|C,1.4832643617,0.8563630786 ,-0.6055401398|H,1.4909725515,0.8608134045,-1.6988584461|H,1.490972551 5,1.8886369049,-0.2452965112|H,2.381093814,0.3469016536,-0.2452965117| P,0.,-0.0000000002,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.827 0302|RMSD=3.353e-009|RMSF=2.435e-005|Dipole=0.,0.,0.|Quadrupole=0.,0., 0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 09 14:54:11 2015.