Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_[P(Me3)4]_opt_sym_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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(Me3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81666 H 0. 1.02786 2.18935 H -0.89015 -0.51393 2.18935 H 0.89015 -0.51393 2.18935 C 0. -1.71277 -0.60555 H -0.89015 -2.23545 -0.24525 H 0. -1.72152 -1.69885 H 0.89015 -2.23545 -0.24525 C -1.4833 0.85638 -0.60555 H -1.49088 1.88862 -0.24525 H -1.49088 0.86076 -1.69885 H -2.38103 0.34683 -0.24525 C 1.4833 0.85638 -0.60555 H 2.38103 0.34683 -0.24525 H 1.49088 0.86076 -1.69885 H 1.49088 1.88862 -0.24525 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,17) 1.8167 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0933 estimate D2E/DX2 ! ! R8 R(5,17) 1.8167 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 estimate D2E/DX2 ! ! R11 R(9,12) 1.0933 estimate D2E/DX2 ! ! R12 R(9,17) 1.8167 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0933 estimate D2E/DX2 ! ! R15 R(13,16) 1.0933 estimate D2E/DX2 ! ! R16 R(13,17) 1.8167 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0087 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0087 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9299 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0087 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9299 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9299 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0087 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0087 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9299 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0087 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9299 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9299 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0087 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0087 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9299 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0087 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.9299 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9299 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0087 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0087 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9299 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0087 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.9299 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9299 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) 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) 180.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 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) 180.0 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 1.816663 2 1 0 0.000000 1.027856 2.189348 3 1 0 -0.890149 -0.513928 2.189348 4 1 0 0.890149 -0.513928 2.189348 5 6 0 0.000000 -1.712766 -0.605554 6 1 0 -0.890149 -2.235447 -0.245247 7 1 0 0.000000 -1.721519 -1.698854 8 1 0 0.890149 -2.235447 -0.245247 9 6 0 -1.483299 0.856383 -0.605554 10 1 0 -1.490879 1.888615 -0.245247 11 1 0 -1.490879 0.860759 -1.698854 12 1 0 -2.381028 0.346832 -0.245247 13 6 0 1.483299 0.856383 -0.605554 14 1 0 2.381028 0.346832 -0.245247 15 1 0 1.490879 0.860759 -1.698854 16 1 0 1.490879 1.888615 -0.245247 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093335 0.000000 3 H 1.093335 1.780298 0.000000 4 H 1.093335 1.780298 1.780298 0.000000 5 C 2.966598 3.914395 3.168763 3.168763 0.000000 6 H 3.168763 4.167585 2.981758 3.472801 1.093335 7 H 3.914395 4.762056 4.167585 4.167585 1.093335 8 H 3.168763 4.167585 3.472801 2.981758 1.093335 9 C 2.966598 3.168763 3.168763 3.914395 2.966598 10 H 3.168763 2.981758 3.472801 4.167585 3.914395 11 H 3.914395 4.167585 4.167585 4.762056 3.168763 12 H 3.168763 3.472801 2.981758 4.167585 3.168763 13 C 2.966598 3.168763 3.914395 3.168763 2.966598 14 H 3.168763 3.472801 4.167585 2.981758 3.168763 15 H 3.914395 4.167585 4.762056 4.167585 3.168763 16 H 3.168763 2.981758 4.167585 3.472801 3.914395 17 P 1.816663 2.418622 2.418622 2.418622 1.816663 6 7 8 9 10 6 H 0.000000 7 H 1.780298 0.000000 8 H 1.780298 1.780298 0.000000 9 C 3.168763 3.168763 3.914395 0.000000 10 H 4.167585 4.167585 4.762056 1.093335 0.000000 11 H 3.472801 2.981758 4.167585 1.093335 1.780298 12 H 2.981758 3.472801 4.167585 1.093335 1.780298 13 C 3.914395 3.168763 3.168763 2.966598 3.168763 14 H 4.167585 3.472801 2.981758 3.914395 4.167585 15 H 4.167585 2.981758 3.472801 3.168763 3.472801 16 H 4.762056 4.167585 4.167585 3.168763 2.981758 17 P 2.418622 2.418622 2.418622 1.816663 2.418622 11 12 13 14 15 11 H 0.000000 12 H 1.780298 0.000000 13 C 3.168763 3.914395 0.000000 14 H 4.167585 4.762057 1.093335 0.000000 15 H 2.981758 4.167585 1.093335 1.780298 0.000000 16 H 3.472801 4.167585 1.093335 1.780298 1.780298 17 P 2.418622 2.418622 1.816663 2.418622 2.418622 16 17 16 H 0.000000 17 P 2.418622 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 1.048851 1.048851 1.048851 2 1 0 1.683641 1.683641 0.424780 3 1 0 0.424780 1.683641 1.683641 4 1 0 1.683641 0.424780 1.683641 5 6 0 -1.048851 -1.048851 1.048851 6 1 0 -1.683641 -0.424780 1.683641 7 1 0 -1.683641 -1.683641 0.424780 8 1 0 -0.424780 -1.683641 1.683641 9 6 0 -1.048851 1.048851 -1.048851 10 1 0 -0.424780 1.683641 -1.683641 11 1 0 -1.683641 0.424780 -1.683641 12 1 0 -1.683641 1.683641 -0.424780 13 6 0 1.048851 -1.048851 -1.048851 14 1 0 1.683641 -1.683641 -0.424780 15 1 0 0.424780 -1.683641 -1.683641 16 1 0 1.683641 -0.424780 -1.683641 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080499 3.3080499 3.3080499 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 262.6457891800 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=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) = -500.827030238 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -- -77.34289 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80829 -4.96983 -4.96983 -4.96983 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73301 -0.63370 Alpha occ. eigenvalues -- -0.63370 -0.63370 -0.60223 -0.60223 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53926 -0.53926 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10152 -0.05117 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46742 0.46742 0.46742 0.47398 0.56971 Alpha virt. eigenvalues -- 0.56971 0.57683 0.57683 0.57683 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71606 0.71606 0.71606 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81602 0.81602 0.81602 1.09560 Alpha virt. eigenvalues -- 1.09560 1.09560 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23847 1.30716 1.30716 1.50567 1.50567 Alpha virt. eigenvalues -- 1.50567 1.75090 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87428 1.87428 1.88005 1.88005 Alpha virt. eigenvalues -- 1.88005 1.93268 1.93268 1.93268 1.96516 Alpha virt. eigenvalues -- 1.96516 1.96516 2.14675 2.14675 2.14675 Alpha virt. eigenvalues -- 2.19091 2.19091 2.19091 2.19393 2.19393 Alpha virt. eigenvalues -- 2.41963 2.47507 2.47507 2.47507 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95810 3.00640 3.00640 Alpha virt. eigenvalues -- 3.00640 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25155 3.25155 3.25155 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27335 4.27335 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135729 0.377505 0.377505 0.377505 -0.032237 -0.001792 2 H 0.377505 0.484070 -0.016366 -0.016366 0.001666 0.000006 3 H 0.377505 -0.016366 0.484070 -0.016366 -0.001792 0.000784 4 H 0.377505 -0.016366 -0.016366 0.484070 -0.001792 -0.000137 5 C -0.032237 0.001666 -0.001792 -0.001792 5.135729 0.377505 6 H -0.001792 0.000006 0.000784 -0.000137 0.377505 0.484070 7 H 0.001666 -0.000029 0.000006 0.000006 0.377505 -0.016366 8 H -0.001792 0.000006 -0.000137 0.000784 0.377505 -0.016366 9 C -0.032237 -0.001792 -0.001792 0.001666 -0.032237 -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 -0.032237 -0.001792 0.001666 -0.001792 -0.032237 0.001666 14 H -0.001792 -0.000137 0.000006 0.000784 -0.001792 0.000006 15 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 0.000006 16 H -0.001792 0.000784 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345222 -0.021432 -0.021432 -0.021432 0.345222 -0.021432 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032237 -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 0.377505 0.377505 -0.032237 0.001666 -0.001792 -0.001792 6 H -0.016366 -0.016366 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484070 -0.016366 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016366 0.484070 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135729 0.377505 0.377505 0.377505 10 H 0.000006 -0.000029 0.377505 0.484070 -0.016366 -0.016366 11 H 0.000784 0.000006 0.377505 -0.016366 0.484070 -0.016366 12 H -0.000137 0.000006 0.377505 -0.016366 -0.016366 0.484070 13 C -0.001792 -0.001792 -0.032237 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021432 -0.021432 0.345222 -0.021432 -0.021432 -0.021432 13 14 15 16 17 1 C -0.032237 -0.001792 0.001666 -0.001792 0.345222 2 H -0.001792 -0.000137 0.000006 0.000784 -0.021432 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021432 4 H -0.001792 0.000784 0.000006 -0.000137 -0.021432 5 C -0.032237 -0.001792 -0.001792 0.001666 0.345222 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021432 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021432 8 H -0.001792 0.000784 -0.000137 0.000006 -0.021432 9 C -0.032237 0.001666 -0.001792 -0.001792 0.345222 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021432 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021432 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021432 13 C 5.135729 0.377505 0.377505 0.377505 0.345222 14 H 0.377505 0.484070 -0.016366 -0.016366 -0.021432 15 H 0.377505 -0.016366 0.484070 -0.016366 -0.021432 16 H 0.377505 -0.016366 -0.016366 0.484070 -0.021432 17 P 0.345222 -0.021432 -0.021432 -0.021432 13.150958 Mulliken charges: 1 1 C -0.510999 2 H 0.193221 3 H 0.193221 4 H 0.193221 5 C -0.510999 6 H 0.193221 7 H 0.193221 8 H 0.193221 9 C -0.510999 10 H 0.193221 11 H 0.193221 12 H 0.193221 13 C -0.510999 14 H 0.193221 15 H 0.193221 16 H 0.193221 17 P 0.725342 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068665 5 C 0.068665 9 C 0.068665 13 C 0.068665 17 P 0.725342 Electronic spatial extent (au): = 603.2569 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= -31.2625 YY= -31.2625 ZZ= -31.2625 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= 1.9894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9106 YYYY= -246.9106 ZZZZ= -246.9106 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4110 XXZZ= -74.4110 YYZZ= -74.4110 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626457891800D+02 E-N=-1.693507341352D+03 KE= 4.978519348982D+02 Symmetry A KE= 2.853337568461D+02 Symmetry B1 KE= 7.083939268403D+01 Symmetry B2 KE= 7.083939268403D+01 Symmetry B3 KE= 7.083939268403D+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 -0.000062687 2 1 0.000000000 -0.000028993 -0.000018995 3 1 0.000025109 0.000014497 -0.000018995 4 1 -0.000025109 0.000014497 -0.000018995 5 6 0.000000000 0.000059102 0.000020896 6 1 0.000025109 0.000022741 -0.000007336 7 1 0.000000000 0.000008244 0.000033667 8 1 -0.000025109 0.000022741 -0.000007336 9 6 0.000051184 -0.000029551 0.000020896 10 1 0.000007140 -0.000033115 -0.000007336 11 1 0.000007140 -0.000004122 0.000033667 12 1 0.000032249 0.000010374 -0.000007336 13 6 -0.000051184 -0.000029551 0.000020896 14 1 -0.000032249 0.000010374 -0.000007336 15 1 -0.000007140 -0.000004122 0.000033667 16 1 -0.000007140 -0.000033115 -0.000007336 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062687 RMS 0.000024308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119673 RMS 0.000029743 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 0.06100 0.06100 0.06100 Eigenvalues --- 0.06100 0.06100 0.06100 0.06100 0.06100 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 0.24847 Eigenvalues --- 0.24847 0.24847 0.24847 0.34430 0.34430 Eigenvalues --- 0.34430 0.34430 0.34430 0.34430 0.34430 Eigenvalues --- 0.34430 0.34430 0.34430 0.34430 0.34430 RFO step: Lambda=-2.80224869D-07 EMin= 9.43837299D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R2 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R3 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R4 3.43299 -0.00012 0.00000 -0.00048 -0.00048 3.43251 R5 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R6 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R7 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R8 3.43299 -0.00012 0.00000 -0.00048 -0.00048 3.43251 R9 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R10 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R11 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R12 3.43299 -0.00012 0.00000 -0.00048 -0.00048 3.43251 R13 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R14 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R15 2.06610 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R16 3.43299 -0.00012 0.00000 -0.00048 -0.00048 3.43251 A1 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A2 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A3 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A4 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A5 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A6 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A7 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A8 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A9 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A10 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A11 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A12 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A13 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A14 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A15 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A16 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A17 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A18 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A19 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A20 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A21 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A22 1.90256 0.00001 0.00000 0.00005 0.00005 1.90261 A23 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 A24 1.91864 -0.00001 0.00000 -0.00005 -0.00005 1.91859 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.401124D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8167 -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) 1.8167 -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) 1.8167 -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) 1.8167 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0087 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0087 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9299 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0087 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9299 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9299 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0087 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0087 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9299 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0087 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9299 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9299 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0087 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0087 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9299 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0087 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9299 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9299 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0087 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0087 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9299 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0087 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9299 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9299 -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) 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) 180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -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) 180.0 -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 1.816663 2 1 0 0.000000 1.027856 2.189348 3 1 0 -0.890149 -0.513928 2.189348 4 1 0 0.890149 -0.513928 2.189348 5 6 0 0.000000 -1.712766 -0.605554 6 1 0 -0.890149 -2.235447 -0.245247 7 1 0 0.000000 -1.721519 -1.698854 8 1 0 0.890149 -2.235447 -0.245247 9 6 0 -1.483299 0.856383 -0.605554 10 1 0 -1.490879 1.888615 -0.245247 11 1 0 -1.490879 0.860759 -1.698854 12 1 0 -2.381028 0.346832 -0.245247 13 6 0 1.483299 0.856383 -0.605554 14 1 0 2.381028 0.346832 -0.245247 15 1 0 1.490879 0.860759 -1.698854 16 1 0 1.490879 1.888615 -0.245247 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093335 0.000000 3 H 1.093335 1.780298 0.000000 4 H 1.093335 1.780298 1.780298 0.000000 5 C 2.966598 3.914395 3.168763 3.168763 0.000000 6 H 3.168763 4.167585 2.981758 3.472801 1.093335 7 H 3.914395 4.762056 4.167585 4.167585 1.093335 8 H 3.168763 4.167585 3.472801 2.981758 1.093335 9 C 2.966598 3.168763 3.168763 3.914395 2.966598 10 H 3.168763 2.981758 3.472801 4.167585 3.914395 11 H 3.914395 4.167585 4.167585 4.762056 3.168763 12 H 3.168763 3.472801 2.981758 4.167585 3.168763 13 C 2.966598 3.168763 3.914395 3.168763 2.966598 14 H 3.168763 3.472801 4.167585 2.981758 3.168763 15 H 3.914395 4.167585 4.762056 4.167585 3.168763 16 H 3.168763 2.981758 4.167585 3.472801 3.914395 17 P 1.816663 2.418622 2.418622 2.418622 1.816663 6 7 8 9 10 6 H 0.000000 7 H 1.780298 0.000000 8 H 1.780298 1.780298 0.000000 9 C 3.168763 3.168763 3.914395 0.000000 10 H 4.167585 4.167585 4.762056 1.093335 0.000000 11 H 3.472801 2.981758 4.167585 1.093335 1.780298 12 H 2.981758 3.472801 4.167585 1.093335 1.780298 13 C 3.914395 3.168763 3.168763 2.966598 3.168763 14 H 4.167585 3.472801 2.981758 3.914395 4.167585 15 H 4.167585 2.981758 3.472801 3.168763 3.472801 16 H 4.762056 4.167585 4.167585 3.168763 2.981758 17 P 2.418622 2.418622 2.418622 1.816663 2.418622 11 12 13 14 15 11 H 0.000000 12 H 1.780298 0.000000 13 C 3.168763 3.914395 0.000000 14 H 4.167585 4.762056 1.093335 0.000000 15 H 2.981758 4.167585 1.093335 1.780298 0.000000 16 H 3.472801 4.167585 1.093335 1.780298 1.780298 17 P 2.418622 2.418622 1.816663 2.418622 2.418622 16 17 16 H 0.000000 17 P 2.418622 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 1.048851 1.048851 1.048851 2 1 0 1.683641 1.683641 0.424780 3 1 0 0.424780 1.683641 1.683641 4 1 0 1.683641 0.424780 1.683641 5 6 0 -1.048851 -1.048851 1.048851 6 1 0 -1.683641 -0.424780 1.683641 7 1 0 -1.683641 -1.683641 0.424780 8 1 0 -0.424780 -1.683641 1.683641 9 6 0 -1.048851 1.048851 -1.048851 10 1 0 -0.424780 1.683641 -1.683641 11 1 0 -1.683641 0.424780 -1.683641 12 1 0 -1.683641 1.683641 -0.424780 13 6 0 1.048851 -1.048851 -1.048851 14 1 0 1.683641 -1.683641 -0.424780 15 1 0 0.424780 -1.683641 -1.683641 16 1 0 1.683641 -0.424780 -1.683641 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080499 3.3080499 3.3080499 1|1| IMPERIAL COLLEGE-SKCH-135-035|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| GC517|16-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine||[P(Me3)4]+ Optimisation||1,1|C,0.0000000016,0.00 00000039,1.81666265|H,0.0000000018,1.0278557,2.1893484|H,-0.8901491419 ,-0.5139278433,2.1893484031|H,0.8901491456,-0.5139278432,2.1893484016| C,-0.0000000005,-1.7127659733,-0.6055542164|H,-0.8901491439,-2.2354467 516,-0.2452469771|H,-0.0000000014,-1.721518906,-1.6988544434|H,0.89014 91436,-2.2354467516,-0.2452469787|C,-1.4832988444,0.856382987,-0.60555 4219|H,-1.4908791048,1.8886151486,-0.2452469829|H,-1.490879106,0.86075 94509,-1.6988544461|H,-2.3810282485,0.3468316053,-0.2452469798|C,1.483 2988433,0.8563829871,-0.6055542216|H,2.381028248,0.3468316054,-0.24524 69838|H,1.490879103,0.860759451,-1.6988544486|H,1.4908791043,1.8886151 487,-0.2452469854|P,0.,0.0000000012,-0.0000000018||Version=EM64W-G09Re vD.01|State=1-A1|HF=-500.8270302|RMSD=3.327e-009|RMSF=2.431e-005|Dipol e=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)] ||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:49:53 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_[P(Me3)4]_opt_sym_freq.chk" ----------------------- [P(Me3)4]+ Optimisation ----------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000000016,0.0000000039,1.81666265 H,0,0.0000000018,1.0278557,2.1893484 H,0,-0.8901491419,-0.5139278433,2.1893484031 H,0,0.8901491456,-0.5139278432,2.1893484016 C,0,-0.0000000005,-1.7127659733,-0.6055542164 H,0,-0.8901491439,-2.2354467516,-0.2452469771 H,0,-0.0000000014,-1.721518906,-1.6988544434 H,0,0.8901491436,-2.2354467516,-0.2452469787 C,0,-1.4832988444,0.856382987,-0.605554219 H,0,-1.4908791048,1.8886151486,-0.2452469829 H,0,-1.490879106,0.8607594509,-1.6988544461 H,0,-2.3810282485,0.3468316053,-0.2452469798 C,0,1.4832988433,0.8563829871,-0.6055542216 H,0,2.381028248,0.3468316054,-0.2452469838 H,0,1.490879103,0.860759451,-1.6988544486 H,0,1.4908791043,1.8886151487,-0.2452469854 P,0,0.,0.0000000012,-0.0000000018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8167 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.8167 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8167 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0087 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0087 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9299 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0087 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9299 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9299 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0087 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0087 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9299 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0087 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9299 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9299 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0087 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0087 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9299 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0087 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9299 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9299 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0087 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0087 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9299 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0087 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9299 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9299 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -60.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816663 2 1 0 0.000000 1.027856 2.189348 3 1 0 -0.890149 -0.513928 2.189348 4 1 0 0.890149 -0.513928 2.189348 5 6 0 0.000000 -1.712766 -0.605554 6 1 0 -0.890149 -2.235447 -0.245247 7 1 0 0.000000 -1.721519 -1.698854 8 1 0 0.890149 -2.235447 -0.245247 9 6 0 -1.483299 0.856383 -0.605554 10 1 0 -1.490879 1.888615 -0.245247 11 1 0 -1.490879 0.860759 -1.698854 12 1 0 -2.381028 0.346832 -0.245247 13 6 0 1.483299 0.856383 -0.605554 14 1 0 2.381028 0.346832 -0.245247 15 1 0 1.490879 0.860759 -1.698854 16 1 0 1.490879 1.888615 -0.245247 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093335 0.000000 3 H 1.093335 1.780298 0.000000 4 H 1.093335 1.780298 1.780298 0.000000 5 C 2.966598 3.914395 3.168763 3.168763 0.000000 6 H 3.168763 4.167585 2.981758 3.472801 1.093335 7 H 3.914395 4.762056 4.167585 4.167585 1.093335 8 H 3.168763 4.167585 3.472801 2.981758 1.093335 9 C 2.966598 3.168763 3.168763 3.914395 2.966598 10 H 3.168763 2.981758 3.472801 4.167585 3.914395 11 H 3.914395 4.167585 4.167585 4.762056 3.168763 12 H 3.168763 3.472801 2.981758 4.167585 3.168763 13 C 2.966598 3.168763 3.914395 3.168763 2.966598 14 H 3.168763 3.472801 4.167585 2.981758 3.168763 15 H 3.914395 4.167585 4.762056 4.167585 3.168763 16 H 3.168763 2.981758 4.167585 3.472801 3.914395 17 P 1.816663 2.418622 2.418622 2.418622 1.816663 6 7 8 9 10 6 H 0.000000 7 H 1.780298 0.000000 8 H 1.780298 1.780298 0.000000 9 C 3.168763 3.168763 3.914395 0.000000 10 H 4.167585 4.167585 4.762056 1.093335 0.000000 11 H 3.472801 2.981758 4.167585 1.093335 1.780298 12 H 2.981758 3.472801 4.167585 1.093335 1.780298 13 C 3.914395 3.168763 3.168763 2.966598 3.168763 14 H 4.167585 3.472801 2.981758 3.914395 4.167585 15 H 4.167585 2.981758 3.472801 3.168763 3.472801 16 H 4.762056 4.167585 4.167585 3.168763 2.981758 17 P 2.418622 2.418622 2.418622 1.816663 2.418622 11 12 13 14 15 11 H 0.000000 12 H 1.780298 0.000000 13 C 3.168763 3.914395 0.000000 14 H 4.167585 4.762056 1.093335 0.000000 15 H 2.981758 4.167585 1.093335 1.780298 0.000000 16 H 3.472801 4.167585 1.093335 1.780298 1.780298 17 P 2.418622 2.418622 1.816663 2.418622 2.418622 16 17 16 H 0.000000 17 P 2.418622 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 1.048851 1.048851 1.048851 2 1 0 1.683641 1.683641 0.424780 3 1 0 0.424780 1.683641 1.683641 4 1 0 1.683641 0.424780 1.683641 5 6 0 -1.048851 -1.048851 1.048851 6 1 0 -1.683641 -0.424780 1.683641 7 1 0 -1.683641 -1.683641 0.424780 8 1 0 -0.424780 -1.683641 1.683641 9 6 0 -1.048851 1.048851 -1.048851 10 1 0 -0.424780 1.683641 -1.683641 11 1 0 -1.683641 0.424780 -1.683641 12 1 0 -1.683641 1.683641 -0.424780 13 6 0 1.048851 -1.048851 -1.048851 14 1 0 1.683641 -1.683641 -0.424780 15 1 0 0.424780 -1.683641 -1.683641 16 1 0 1.683641 -0.424780 -1.683641 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080499 3.3080499 3.3080499 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 262.6457891800 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_[P(Me3)4]_opt_sym_freq.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 (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) 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) = -500.827030238 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10538523D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.18D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.38D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.38D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -77.34289 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80829 -4.96983 -4.96983 -4.96983 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73301 -0.63370 Alpha occ. eigenvalues -- -0.63370 -0.63370 -0.60223 -0.60223 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53926 -0.53926 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10152 -0.05117 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46742 0.46742 0.46742 0.47398 0.56971 Alpha virt. eigenvalues -- 0.56971 0.57683 0.57683 0.57683 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71606 0.71606 0.71606 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81602 0.81602 0.81602 1.09560 Alpha virt. eigenvalues -- 1.09560 1.09560 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23847 1.30716 1.30716 1.50567 1.50567 Alpha virt. eigenvalues -- 1.50567 1.75090 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87428 1.87428 1.88005 1.88005 Alpha virt. eigenvalues -- 1.88005 1.93268 1.93268 1.93268 1.96516 Alpha virt. eigenvalues -- 1.96516 1.96516 2.14675 2.14675 2.14675 Alpha virt. eigenvalues -- 2.19091 2.19091 2.19091 2.19393 2.19393 Alpha virt. eigenvalues -- 2.41963 2.47507 2.47507 2.47507 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95810 3.00640 3.00640 Alpha virt. eigenvalues -- 3.00640 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25155 3.25155 3.25155 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27335 4.27335 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135729 0.377505 0.377505 0.377505 -0.032237 -0.001792 2 H 0.377505 0.484070 -0.016366 -0.016366 0.001666 0.000006 3 H 0.377505 -0.016366 0.484070 -0.016366 -0.001792 0.000784 4 H 0.377505 -0.016366 -0.016366 0.484070 -0.001792 -0.000137 5 C -0.032237 0.001666 -0.001792 -0.001792 5.135729 0.377505 6 H -0.001792 0.000006 0.000784 -0.000137 0.377505 0.484070 7 H 0.001666 -0.000029 0.000006 0.000006 0.377505 -0.016366 8 H -0.001792 0.000006 -0.000137 0.000784 0.377505 -0.016366 9 C -0.032237 -0.001792 -0.001792 0.001666 -0.032237 -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 -0.032237 -0.001792 0.001666 -0.001792 -0.032237 0.001666 14 H -0.001792 -0.000137 0.000006 0.000784 -0.001792 0.000006 15 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 0.000006 16 H -0.001792 0.000784 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345222 -0.021432 -0.021432 -0.021432 0.345222 -0.021432 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032237 -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 0.377505 0.377505 -0.032237 0.001666 -0.001792 -0.001792 6 H -0.016366 -0.016366 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484070 -0.016366 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016366 0.484070 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135729 0.377505 0.377505 0.377505 10 H 0.000006 -0.000029 0.377505 0.484070 -0.016366 -0.016366 11 H 0.000784 0.000006 0.377505 -0.016366 0.484070 -0.016366 12 H -0.000137 0.000006 0.377505 -0.016366 -0.016366 0.484070 13 C -0.001792 -0.001792 -0.032237 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021432 -0.021432 0.345222 -0.021432 -0.021432 -0.021432 13 14 15 16 17 1 C -0.032237 -0.001792 0.001666 -0.001792 0.345222 2 H -0.001792 -0.000137 0.000006 0.000784 -0.021432 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021432 4 H -0.001792 0.000784 0.000006 -0.000137 -0.021432 5 C -0.032237 -0.001792 -0.001792 0.001666 0.345222 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021432 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021432 8 H -0.001792 0.000784 -0.000137 0.000006 -0.021432 9 C -0.032237 0.001666 -0.001792 -0.001792 0.345222 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021432 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021432 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021432 13 C 5.135729 0.377505 0.377505 0.377505 0.345222 14 H 0.377505 0.484070 -0.016366 -0.016366 -0.021432 15 H 0.377505 -0.016366 0.484070 -0.016366 -0.021432 16 H 0.377505 -0.016366 -0.016366 0.484070 -0.021432 17 P 0.345222 -0.021432 -0.021432 -0.021432 13.150958 Mulliken charges: 1 1 C -0.510999 2 H 0.193221 3 H 0.193221 4 H 0.193221 5 C -0.510999 6 H 0.193221 7 H 0.193221 8 H 0.193221 9 C -0.510999 10 H 0.193221 11 H 0.193221 12 H 0.193221 13 C -0.510999 14 H 0.193221 15 H 0.193221 16 H 0.193221 17 P 0.725342 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068664 5 C 0.068664 9 C 0.068664 13 C 0.068664 17 P 0.725342 APT charges: 1 1 C -0.269482 2 H 0.068785 3 H 0.068785 4 H 0.068785 5 C -0.269482 6 H 0.068785 7 H 0.068785 8 H 0.068785 9 C -0.269482 10 H 0.068785 11 H 0.068785 12 H 0.068785 13 C -0.269482 14 H 0.068785 15 H 0.068785 16 H 0.068785 17 P 1.252509 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063127 5 C -0.063127 9 C -0.063127 13 C -0.063127 17 P 1.252509 Electronic spatial extent (au): = 603.2570 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= -31.2625 YY= -31.2625 ZZ= -31.2625 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= 1.9893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9106 YYYY= -246.9106 ZZZZ= -246.9106 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4110 XXZZ= -74.4110 YYZZ= -74.4110 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626457891800D+02 E-N=-1.693507332614D+03 KE= 4.978519325233D+02 Symmetry A KE= 2.853337561870D+02 Symmetry B1 KE= 7.083939211211D+01 Symmetry B2 KE= 7.083939211211D+01 Symmetry B3 KE= 7.083939211211D+01 Exact polarizability: 60.535 0.000 60.535 0.000 0.000 60.535 Approx polarizability: 83.312 0.000 83.312 0.000 0.000 83.312 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0032 -0.0029 -0.0025 26.2709 26.2709 26.2710 Low frequencies --- 161.1920 195.6545 195.6545 Diagonal vibrational polarizability: 3.5276753 3.5276753 3.5276754 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 161.1920 195.6544 195.6544 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0231 0.0231 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.01 0.01 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.03 0.03 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 -0.01 -0.02 0.01 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 -0.01 -0.02 -0.01 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.01 0.01 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.03 -0.03 -0.02 -0.28 -0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.01 -0.01 11 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.03 -0.02 -0.03 12 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 14 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.01 -0.01 0.04 15 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.01 0.01 16 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.03 -0.02 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 195.6544 223.1341 223.1341 Red. masses -- 1.0255 2.3419 2.3419 Frc consts -- 0.0231 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.19 -0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.22 -0.21 -0.15 -0.15 0.15 -0.25 0.08 -0.09 4 1 -0.22 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.21 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.18 0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.08 -0.09 9 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 10 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.08 0.09 11 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 12 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 13 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 14 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 15 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.08 0.09 16 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.1157 271.1158 271.1158 Red. masses -- 2.4780 2.4780 2.4780 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7705 1.7705 1.7705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 0.00 0.00 0.25 -0.10 -0.10 -0.28 -0.18 0.18 0.00 3 1 -0.19 -0.20 0.06 0.04 0.05 -0.14 -0.31 0.04 -0.14 4 1 -0.20 -0.19 0.06 0.04 0.05 -0.14 -0.04 0.31 0.14 5 6 0.10 0.10 0.05 -0.04 -0.03 0.14 -0.11 0.11 0.00 6 1 0.20 0.19 0.06 0.04 0.04 0.14 -0.05 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.10 0.27 -0.18 0.18 0.00 8 1 0.19 0.20 0.06 0.03 0.04 0.14 -0.31 0.04 0.14 9 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.03 0.14 10 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.04 0.04 0.14 11 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.04 0.14 12 1 0.00 0.01 0.25 0.18 0.18 0.00 0.10 -0.10 0.27 13 6 0.10 -0.10 0.05 0.10 0.11 0.00 0.03 -0.03 -0.14 14 1 0.01 0.00 0.25 0.18 0.18 -0.01 0.10 -0.10 -0.27 15 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.04 0.04 -0.14 16 1 0.20 -0.19 0.06 0.04 0.32 0.14 -0.04 0.04 -0.14 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.0689 755.9377 755.9377 Red. masses -- 3.9114 3.5929 3.5929 Frc consts -- 0.8690 1.2097 1.2097 IR Inten -- 0.0000 4.2826 4.2826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 -0.08 -0.02 0.17 0.17 0.19 2 1 -0.14 -0.14 -0.14 -0.20 -0.20 -0.26 0.14 0.14 0.11 3 1 -0.14 -0.14 -0.14 0.04 0.06 -0.05 0.21 0.22 0.19 4 1 -0.14 -0.14 -0.14 0.06 0.04 -0.05 0.22 0.22 0.19 5 6 0.15 0.15 -0.15 0.16 0.16 -0.12 0.10 0.10 -0.15 6 1 0.14 0.14 -0.14 0.07 0.08 -0.14 0.22 0.20 -0.13 7 1 0.14 0.14 -0.14 0.24 0.24 -0.28 0.00 0.00 0.05 8 1 0.14 0.14 -0.14 0.09 0.07 -0.14 0.20 0.22 -0.13 9 6 0.15 -0.15 0.15 -0.13 0.11 -0.07 0.00 -0.07 0.02 10 1 0.14 -0.14 0.14 0.03 -0.02 -0.05 0.18 -0.09 0.18 11 1 0.14 -0.14 0.14 -0.03 0.07 -0.14 -0.09 0.17 -0.12 12 1 0.14 -0.14 0.14 -0.20 0.24 -0.27 0.13 0.00 0.08 13 6 -0.15 0.15 0.15 0.11 -0.13 -0.07 -0.07 0.00 0.02 14 1 -0.14 0.14 0.14 0.24 -0.20 -0.27 0.00 0.13 0.08 15 1 -0.14 0.14 0.14 0.08 -0.03 -0.14 0.17 -0.09 -0.12 16 1 -0.14 0.14 0.14 -0.02 0.03 -0.05 -0.09 0.18 0.18 17 15 0.00 0.00 0.00 -0.04 -0.04 0.17 -0.12 -0.12 -0.05 13 14 15 T2 T1 T1 Frequencies -- 755.9377 823.8741 823.8741 Red. masses -- 3.5929 1.1711 1.1711 Frc consts -- 1.2097 0.4683 0.4683 IR Inten -- 4.2826 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.03 0.03 -0.06 -0.03 0.03 0.00 2 1 0.07 -0.06 0.00 0.22 0.22 0.34 0.06 -0.08 -0.01 3 1 0.19 0.09 0.16 -0.16 -0.22 0.01 0.18 0.08 0.15 4 1 -0.09 -0.18 -0.16 -0.22 -0.18 -0.01 -0.06 -0.16 -0.15 5 6 -0.04 0.04 0.00 0.03 0.03 0.06 -0.03 0.03 0.00 6 1 -0.09 -0.18 0.16 -0.22 -0.17 0.00 -0.06 -0.16 0.15 7 1 0.06 -0.07 0.00 0.22 0.22 -0.34 0.06 -0.08 0.01 8 1 0.18 0.09 -0.16 -0.17 -0.22 0.00 0.18 0.08 -0.15 9 6 0.14 -0.14 0.18 -0.03 -0.03 0.00 0.03 -0.03 -0.06 10 1 0.22 -0.23 0.17 0.17 -0.06 0.15 -0.18 0.22 -0.01 11 1 0.23 -0.22 0.16 -0.08 0.18 -0.15 -0.22 0.16 0.00 12 1 0.07 -0.07 0.03 0.08 0.06 0.01 0.22 -0.22 0.34 13 6 0.14 -0.14 -0.18 -0.03 -0.03 0.00 0.03 -0.03 0.06 14 1 0.07 -0.07 -0.03 0.08 0.06 -0.01 0.22 -0.22 -0.34 15 1 0.22 -0.23 -0.17 0.16 -0.06 -0.15 -0.18 0.22 0.01 16 1 0.23 -0.21 -0.16 -0.08 0.17 0.15 -0.22 0.16 -0.01 17 15 -0.13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.8741 973.4324 973.4324 Red. masses -- 1.1711 1.2985 1.2985 Frc consts -- 0.4683 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.06 -0.06 0.00 0.03 0.03 -0.07 2 1 0.10 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 0.26 3 1 0.24 0.11 0.21 -0.23 -0.12 -0.22 -0.13 -0.18 -0.01 4 1 -0.10 -0.24 -0.21 0.12 0.23 0.22 -0.18 -0.13 -0.01 5 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 -0.07 6 1 0.11 0.24 -0.21 -0.12 -0.23 0.22 0.18 0.13 -0.01 7 1 -0.11 0.10 0.00 0.10 -0.10 0.00 -0.19 -0.19 0.26 8 1 -0.24 -0.11 0.21 0.23 0.12 -0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 0.07 10 1 0.24 -0.11 0.20 0.23 -0.12 0.22 0.13 -0.18 0.01 11 1 -0.11 0.24 -0.20 -0.12 0.23 -0.22 0.18 -0.13 0.01 12 1 0.10 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 0.07 14 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 -0.26 15 1 -0.24 0.11 0.21 -0.23 0.12 0.22 -0.13 0.18 0.01 16 1 0.11 -0.24 -0.21 0.12 -0.23 -0.22 -0.18 0.13 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2878 1013.2878 1013.2878 Red. masses -- 1.5923 1.5923 1.5923 Frc consts -- 0.9633 0.9633 0.9633 IR Inten -- 77.7039 77.7039 77.7039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.02 -0.05 0.00 0.08 0.04 0.04 -0.03 2 1 0.19 -0.08 0.07 -0.13 -0.21 -0.23 0.14 0.14 0.19 3 1 0.21 0.06 0.25 0.22 0.24 0.09 -0.05 -0.10 0.03 4 1 -0.18 -0.30 -0.26 0.17 0.07 -0.07 -0.10 -0.05 0.03 5 6 -0.07 0.06 -0.02 0.00 0.04 0.07 0.04 0.04 0.04 6 1 -0.06 -0.21 0.25 -0.23 -0.22 0.09 -0.13 -0.07 -0.03 7 1 0.09 -0.18 0.06 0.19 0.11 -0.21 0.17 0.17 -0.22 8 1 0.30 0.18 -0.26 -0.06 -0.15 -0.07 -0.07 -0.13 -0.03 9 6 -0.03 0.03 0.01 -0.04 0.03 0.08 0.07 0.07 0.01 10 1 0.01 -0.04 -0.04 0.18 -0.24 0.02 -0.26 0.11 -0.27 11 1 0.05 -0.02 -0.02 0.22 -0.14 -0.02 0.14 -0.28 0.27 12 1 -0.10 0.09 -0.13 -0.20 0.22 -0.28 -0.15 -0.13 -0.02 13 6 -0.04 0.05 -0.05 0.01 -0.01 0.07 0.07 0.07 0.01 14 1 -0.20 0.19 0.27 0.12 -0.11 -0.16 -0.13 -0.15 -0.02 15 1 0.09 -0.17 0.03 -0.11 0.16 0.00 -0.28 0.14 0.27 16 1 0.17 -0.11 0.02 -0.17 0.14 0.03 0.11 -0.26 -0.27 17 15 0.06 -0.07 0.03 0.02 -0.02 -0.09 -0.07 -0.07 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1361.8979 1361.8979 1361.8979 Red. masses -- 1.2053 1.2053 1.2053 Frc consts -- 1.3171 1.3171 1.3171 IR Inten -- 20.9571 20.9571 20.9571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.06 0.00 0.00 0.00 0.03 0.03 0.03 2 1 0.16 0.16 0.38 0.02 -0.02 -0.01 -0.08 -0.08 -0.18 3 1 0.38 0.17 0.16 -0.01 -0.01 0.01 -0.19 -0.07 -0.09 4 1 0.17 0.38 0.16 0.00 0.00 -0.01 -0.07 -0.19 -0.09 5 6 -0.05 -0.05 0.04 0.00 0.01 -0.01 -0.05 -0.04 0.05 6 1 0.14 0.30 -0.12 -0.01 -0.03 0.03 0.12 0.30 -0.14 7 1 0.13 0.13 -0.30 0.00 -0.03 0.03 0.13 0.13 -0.29 8 1 0.30 0.14 -0.12 -0.04 -0.02 0.00 0.29 0.11 -0.14 9 6 -0.01 0.01 -0.01 -0.06 0.06 -0.05 0.03 -0.03 0.04 10 1 0.05 -0.02 0.04 0.36 -0.16 0.15 -0.22 0.08 -0.10 11 1 0.03 -0.06 0.01 0.16 -0.36 0.15 -0.08 0.22 -0.11 12 1 0.04 -0.01 0.05 0.15 -0.15 0.36 -0.09 0.10 -0.21 13 6 0.00 -0.01 0.00 -0.05 0.05 0.05 -0.04 0.04 0.04 14 1 0.01 0.03 0.02 0.14 -0.14 -0.33 0.12 -0.11 -0.26 15 1 -0.03 0.01 0.00 0.33 -0.15 -0.13 0.26 -0.10 -0.13 16 1 0.00 0.02 0.02 0.15 -0.33 -0.13 0.10 -0.27 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0648 1454.2904 1454.2904 Red. masses -- 1.1843 1.0489 1.0489 Frc consts -- 1.3464 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 0.03 -0.02 0.01 0.00 2 1 0.11 0.11 0.24 0.06 0.09 0.20 0.19 -0.18 0.02 3 1 0.24 0.11 0.11 -0.09 0.24 -0.31 -0.11 -0.11 0.03 4 1 0.11 0.24 0.11 0.22 -0.11 -0.30 0.15 0.09 -0.08 5 6 0.04 0.04 -0.04 -0.01 -0.02 -0.03 -0.02 0.01 0.00 6 1 -0.11 -0.24 0.11 0.22 -0.11 0.30 0.15 0.09 0.08 7 1 -0.11 -0.11 0.24 0.06 0.09 -0.20 0.19 -0.17 -0.02 8 1 -0.24 -0.11 0.11 -0.09 0.24 0.31 -0.11 -0.11 -0.03 9 6 0.04 -0.04 0.04 0.01 0.02 0.00 0.02 -0.01 -0.03 10 1 -0.24 0.11 -0.11 0.09 -0.15 -0.08 0.11 0.22 0.31 11 1 -0.11 0.24 -0.11 -0.11 0.11 0.03 -0.24 -0.09 0.31 12 1 -0.11 0.11 -0.24 -0.17 -0.19 0.02 -0.09 0.06 -0.20 13 6 -0.04 0.04 0.04 0.01 0.02 0.00 0.02 -0.01 0.03 14 1 0.11 -0.11 -0.24 -0.18 -0.19 -0.02 -0.09 0.06 0.20 15 1 0.24 -0.11 -0.11 0.09 -0.15 0.08 0.11 0.22 -0.30 16 1 0.11 -0.24 -0.11 -0.11 0.11 -0.03 -0.24 -0.09 -0.31 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2904 1461.7528 1461.7528 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 -0.02 2 1 -0.26 0.26 0.00 0.25 -0.25 0.00 -0.07 -0.07 -0.17 3 1 0.14 0.18 -0.08 -0.14 -0.18 0.07 0.08 -0.19 0.25 4 1 -0.18 -0.14 0.07 0.18 0.14 -0.07 -0.19 0.08 0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.14 0.08 -0.18 -0.14 -0.07 0.19 -0.08 0.25 7 1 0.26 -0.26 0.00 -0.25 0.25 0.00 0.07 0.07 -0.17 8 1 -0.14 -0.18 -0.07 0.14 0.18 0.07 -0.08 0.19 0.25 9 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 0.02 10 1 0.14 -0.18 -0.07 0.14 -0.18 -0.07 -0.08 -0.19 -0.25 11 1 -0.18 0.14 0.08 -0.18 0.14 0.07 0.19 0.08 -0.25 12 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 0.07 -0.07 0.17 13 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.02 14 1 0.26 0.26 0.00 0.25 0.25 0.00 -0.07 0.07 0.17 15 1 -0.14 0.18 -0.08 -0.14 0.18 -0.07 0.08 0.19 -0.25 16 1 0.18 -0.14 0.07 0.18 -0.14 0.07 -0.19 -0.08 -0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.2189 1481.2189 1481.2189 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5248 25.5248 25.5248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 2 1 0.31 -0.31 0.00 0.05 0.04 0.11 0.07 0.07 0.18 3 1 -0.18 -0.23 0.08 -0.08 0.13 -0.19 -0.07 0.18 -0.24 4 1 0.23 0.18 -0.08 0.13 -0.08 -0.19 0.18 -0.07 -0.24 5 6 -0.02 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 6 1 0.23 0.18 0.08 0.12 -0.07 0.18 -0.19 0.08 -0.26 7 1 0.31 -0.31 0.00 0.04 0.04 -0.10 -0.08 -0.07 0.19 8 1 -0.18 -0.23 -0.08 -0.07 0.12 0.17 0.08 -0.19 -0.25 9 6 0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 0.01 0.02 10 1 -0.07 -0.13 -0.19 -0.19 0.22 0.07 -0.07 -0.19 -0.25 11 1 0.12 0.08 -0.18 0.24 -0.18 -0.09 0.18 0.08 -0.24 12 1 0.04 -0.05 0.11 0.31 0.30 0.01 0.06 -0.09 0.18 13 6 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.02 14 1 0.04 -0.05 -0.11 0.31 0.31 0.01 -0.09 0.06 0.18 15 1 -0.07 -0.12 0.18 -0.18 0.23 -0.09 0.08 0.18 -0.25 16 1 0.12 0.08 0.18 0.22 -0.19 0.07 -0.20 -0.07 -0.25 17 15 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 34 35 36 T2 T2 T2 Frequencies -- 3063.2726 3063.2726 3063.2726 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7115 5.7115 5.7115 IR Inten -- 4.8787 4.8787 4.8787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 0.18 0.18 -0.18 -0.22 -0.22 0.23 0.00 0.00 0.00 3 1 -0.18 0.17 0.17 0.23 -0.23 -0.23 0.01 -0.01 -0.01 4 1 0.17 -0.18 0.17 -0.23 0.23 -0.23 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 -0.15 0.16 0.15 -0.24 0.25 0.24 0.00 0.00 0.00 7 1 -0.16 -0.16 -0.16 -0.24 -0.24 -0.24 0.00 0.00 0.00 8 1 0.16 -0.15 0.15 0.25 -0.24 0.24 0.01 -0.01 0.01 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 10 1 -0.17 -0.16 0.16 -0.01 -0.01 0.01 0.24 0.23 -0.23 11 1 0.16 0.17 0.16 0.01 0.01 0.01 -0.23 -0.24 -0.23 12 1 0.17 -0.17 -0.17 0.01 -0.01 -0.01 -0.23 0.23 0.24 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 14 1 -0.17 0.17 -0.17 0.00 0.00 0.00 -0.23 0.23 -0.24 15 1 0.17 0.16 0.16 0.01 0.01 0.01 0.24 0.23 0.23 16 1 -0.16 -0.17 0.16 0.00 0.00 0.00 -0.23 -0.24 0.23 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.3880 3156.5867 3156.5867 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7206 6.4918 6.4918 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 -0.01 0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 9 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 10 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 11 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 12 1 0.17 -0.17 -0.17 -0.01 -0.01 0.00 0.24 -0.24 -0.23 13 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.02 -0.02 0.04 14 1 -0.17 0.17 -0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 15 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 16 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.0803 3157.0803 3157.0803 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4818 6.4818 6.4818 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 -0.03 0.02 0.01 -0.03 0.03 0.00 2 1 0.29 0.29 -0.28 0.04 0.05 -0.04 -0.01 0.01 0.00 3 1 0.12 -0.13 -0.12 0.16 -0.16 -0.17 0.20 -0.20 -0.21 4 1 -0.17 0.16 -0.16 0.12 -0.12 0.13 0.20 -0.20 0.21 5 6 -0.02 -0.03 -0.05 -0.03 0.02 -0.01 0.03 -0.03 0.00 6 1 -0.17 0.16 0.16 0.12 -0.12 -0.13 -0.20 0.20 0.21 7 1 0.29 0.29 0.28 0.04 0.05 0.04 0.01 -0.01 0.00 8 1 0.12 -0.13 0.12 0.16 -0.16 0.17 -0.20 0.20 -0.21 9 6 0.02 0.03 0.01 0.03 -0.02 -0.05 -0.03 -0.03 0.00 10 1 -0.12 -0.12 0.13 -0.16 -0.17 0.16 0.20 0.20 -0.21 11 1 -0.16 -0.16 -0.17 0.13 0.12 0.12 0.20 0.20 0.21 12 1 0.05 -0.04 -0.04 -0.29 0.29 0.28 -0.01 -0.01 0.00 13 6 0.02 0.03 -0.01 0.03 -0.02 0.05 0.03 0.03 0.00 14 1 0.05 -0.04 0.04 -0.29 0.29 -0.28 0.01 0.01 0.00 15 1 -0.12 -0.12 -0.12 -0.16 -0.17 -0.16 -0.20 -0.20 -0.21 16 1 -0.16 -0.16 0.17 0.13 0.12 -0.12 -0.20 -0.20 0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.0505 3159.0505 3159.0505 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4947 6.4947 6.4947 IR Inten -- 3.7185 3.7185 3.7185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.04 -0.04 -0.01 -0.02 -0.02 0.04 2 1 0.17 0.17 -0.16 -0.03 -0.05 0.04 0.23 0.23 -0.23 3 1 0.02 -0.02 -0.01 -0.26 0.26 0.26 0.12 -0.13 -0.12 4 1 -0.14 0.14 -0.14 -0.22 0.22 -0.23 -0.12 0.11 -0.11 5 6 0.00 -0.02 -0.03 0.04 -0.04 0.01 0.02 0.02 0.04 6 1 -0.14 0.14 0.14 -0.22 0.22 0.22 0.13 -0.12 -0.12 7 1 0.16 0.16 0.16 -0.04 -0.05 -0.05 -0.24 -0.23 -0.23 8 1 0.01 -0.02 0.01 -0.26 0.26 -0.27 -0.11 0.12 -0.11 9 6 -0.04 -0.04 -0.01 0.02 0.00 -0.03 -0.02 0.02 0.04 10 1 0.22 0.22 -0.23 -0.14 -0.14 0.14 0.12 0.13 -0.12 11 1 0.26 0.26 0.26 0.02 0.01 0.01 -0.13 -0.12 -0.12 12 1 -0.05 0.03 0.04 -0.16 0.16 0.16 0.24 -0.24 -0.23 13 6 -0.04 -0.04 0.01 0.02 0.00 0.03 0.02 -0.02 0.04 14 1 -0.05 0.04 -0.04 -0.17 0.17 -0.16 -0.23 0.23 -0.23 15 1 0.22 0.22 0.23 -0.14 -0.15 -0.14 -0.12 -0.13 -0.12 16 1 0.26 0.26 -0.27 0.02 0.02 -0.01 0.12 0.11 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.56046 545.56046 545.56046 X 0.91858 -0.18772 0.34781 Y -0.29109 0.27392 0.91664 Z 0.26734 0.94325 -0.19697 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30805 3.30805 3.30805 Zero-point vibrational energy 401165.1 (Joules/Mol) 95.88076 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.92 281.50 281.50 281.50 321.04 (Kelvin) 321.04 390.07 390.07 390.07 883.51 1087.62 1087.62 1087.62 1185.37 1185.37 1185.37 1400.55 1400.55 1457.89 1457.89 1457.89 1959.46 1959.46 1959.46 1998.55 2092.40 2092.40 2092.40 2103.13 2103.13 2131.14 2131.14 2131.14 4407.36 4407.36 4407.36 4410.40 4541.62 4541.62 4542.33 4542.33 4542.33 4545.16 4545.16 4545.16 Zero-point correction= 0.152796 (Hartree/Particle) Thermal correction to Energy= 0.161288 Thermal correction to Enthalpy= 0.162232 Thermal correction to Gibbs Free Energy= 0.123663 Sum of electronic and zero-point Energies= -500.674235 Sum of electronic and thermal Energies= -500.665742 Sum of electronic and thermal Enthalpies= -500.664798 Sum of electronic and thermal Free Energies= -500.703367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.210 30.248 81.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.432 24.286 20.087 Vibration 1 0.622 1.890 2.536 Vibration 2 0.636 1.846 2.174 Vibration 3 0.636 1.846 2.174 Vibration 4 0.636 1.846 2.174 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.726 1.589 Vibration 8 0.675 1.726 1.589 Vibration 9 0.675 1.726 1.589 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.131513D-56 -56.881030 -130.973412 Total V=0 0.251171D+14 13.399970 30.854572 Vib (Bot) 0.320287D-68 -68.494461 -157.714326 Vib (Bot) 1 0.125373D+01 0.098204 0.226123 Vib (Bot) 2 0.102080D+01 0.008939 0.020583 Vib (Bot) 3 0.102080D+01 0.008939 0.020583 Vib (Bot) 4 0.102080D+01 0.008939 0.020583 Vib (Bot) 5 0.885308D+00 -0.052906 -0.121820 Vib (Bot) 6 0.885308D+00 -0.052906 -0.121820 Vib (Bot) 7 0.712432D+00 -0.147257 -0.339071 Vib (Bot) 8 0.712432D+00 -0.147257 -0.339071 Vib (Bot) 9 0.712432D+00 -0.147257 -0.339071 Vib (Bot) 10 0.239640D+00 -0.620441 -1.428619 Vib (V=0) 0.611701D+02 1.786539 4.113659 Vib (V=0) 1 0.184976D+01 0.267114 0.615053 Vib (V=0) 2 0.163667D+01 0.213962 0.492665 Vib (V=0) 3 0.163667D+01 0.213962 0.492665 Vib (V=0) 4 0.163667D+01 0.213962 0.492665 Vib (V=0) 5 0.151674D+01 0.180912 0.416566 Vib (V=0) 6 0.151674D+01 0.180912 0.416566 Vib (V=0) 7 0.137038D+01 0.136841 0.315087 Vib (V=0) 8 0.137038D+01 0.136841 0.315087 Vib (V=0) 9 0.137038D+01 0.136841 0.315087 Vib (V=0) 10 0.105446D+01 0.023031 0.053030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120207D+05 4.079929 9.394385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000062729 2 1 0.000000000 -0.000029005 -0.000018993 3 1 0.000025119 0.000014502 -0.000018993 4 1 -0.000025119 0.000014502 -0.000018993 5 6 0.000000000 0.000059142 0.000020910 6 1 0.000025119 0.000022741 -0.000007342 7 1 0.000000000 0.000008238 0.000033677 8 1 -0.000025119 0.000022741 -0.000007342 9 6 0.000051218 -0.000029571 0.000020910 10 1 0.000007134 -0.000033124 -0.000007342 11 1 0.000007134 -0.000004119 0.000033677 12 1 0.000032253 0.000010383 -0.000007342 13 6 -0.000051218 -0.000029571 0.000020910 14 1 -0.000032253 0.000010383 -0.000007342 15 1 -0.000007134 -0.000004119 0.000033677 16 1 -0.000007134 -0.000033124 -0.000007342 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062729 RMS 0.000024320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119707 RMS 0.000029751 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00123 0.00177 0.00177 0.00177 0.03015 Eigenvalues --- 0.03015 0.03015 0.03896 0.03896 0.03896 Eigenvalues --- 0.03981 0.03981 0.04409 0.04409 0.04409 Eigenvalues --- 0.07333 0.07333 0.11506 0.11506 0.11506 Eigenvalues --- 0.11735 0.11735 0.11735 0.11748 0.14118 Eigenvalues --- 0.14118 0.14118 0.15784 0.15784 0.22408 Eigenvalues --- 0.22408 0.22408 0.23049 0.34493 0.34493 Eigenvalues --- 0.34501 0.34501 0.34501 0.34579 0.34579 Eigenvalues --- 0.34579 0.34963 0.34963 0.34963 0.34992 Angle between quadratic step and forces= 12.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.58D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R2 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R3 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R4 3.43299 -0.00012 0.00000 -0.00055 -0.00055 3.43244 R5 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R6 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R7 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R8 3.43299 -0.00012 0.00000 -0.00055 -0.00055 3.43244 R9 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R10 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R11 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R12 3.43299 -0.00012 0.00000 -0.00055 -0.00055 3.43244 R13 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R14 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R15 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R16 3.43299 -0.00012 0.00000 -0.00055 -0.00055 3.43244 A1 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A2 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A3 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A4 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A5 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A6 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A7 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A8 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A9 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A10 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A11 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A12 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A13 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A14 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A15 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A16 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A17 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A18 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A19 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A20 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A21 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A22 1.90256 0.00001 0.00000 0.00000 0.00000 1.90256 A23 1.91864 -0.00001 0.00000 0.00000 0.00000 1.91864 A24 1.91864 -0.00001 0.00000 0.00000 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 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.512247D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8167 -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) 1.8167 -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) 1.8167 -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) 1.8167 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0087 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0087 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9299 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0087 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9299 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9299 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0087 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0087 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9299 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0087 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9299 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9299 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0087 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0087 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9299 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0087 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9299 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9299 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0087 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0087 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9299 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0087 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9299 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9299 -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) 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) 180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -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) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-035|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| GC517|16-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||[P(Me3)4]+ Optimisation||1,1|C,0.0000000016,0.0 000000039,1.81666265|H,0.0000000018,1.0278557,2.1893484|H,-0.890149141 9,-0.5139278433,2.1893484031|H,0.8901491456,-0.5139278433,2.1893484016 |C,-0.0000000005,-1.7127659733,-0.6055542164|H,-0.8901491439,-2.235446 7516,-0.2452469771|H,-0.0000000014,-1.721518906,-1.6988544434|H,0.8901 491436,-2.2354467516,-0.2452469787|C,-1.4832988444,0.856382987,-0.6055 54219|H,-1.4908791048,1.8886151486,-0.2452469829|H,-1.490879106,0.8607 594509,-1.6988544461|H,-2.3810282485,0.3468316053,-0.2452469798|C,1.48 32988433,0.8563829871,-0.6055542216|H,2.381028248,0.3468316054,-0.2452 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