Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105886/Gau-5784.inp" -scrdir="/home/scan-user-1/run/105886/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5785. 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: ES64L-G09RevD.01 24-Apr-2013 12-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8808001.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- [P(CH3)4]+ optimisation+frequency --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 0. 0. 1.8164 H -0.89011 -0.5139 2.18897 H 0.89011 -0.5139 2.18897 H 0. 1.02781 2.18897 C 0. -1.71252 -0.60547 H -0.89011 -2.23508 -0.24514 H 0. -1.72117 -1.69868 H 0.89011 -2.23508 -0.24514 C -1.48309 0.85626 -0.60547 H -1.49058 1.88839 -0.24514 H -1.49058 0.86059 -1.69868 H -2.38069 0.34668 -0.24514 C 1.48309 0.85626 -0.60547 H 2.38069 0.34668 -0.24514 H 1.49058 0.86059 -1.69868 H 1.49058 1.88839 -0.24514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 estimate D2E/DX2 ! ! R2 R(1,6) 1.8164 estimate D2E/DX2 ! ! R3 R(1,10) 1.8164 estimate D2E/DX2 ! ! R4 R(1,14) 1.8164 estimate D2E/DX2 ! ! R5 R(2,3) 1.0932 estimate D2E/DX2 ! ! R6 R(2,4) 1.0932 estimate D2E/DX2 ! ! R7 R(2,5) 1.0932 estimate D2E/DX2 ! ! R8 R(6,7) 1.0932 estimate D2E/DX2 ! ! R9 R(6,8) 1.0932 estimate D2E/DX2 ! ! R10 R(6,9) 1.0932 estimate D2E/DX2 ! ! R11 R(10,11) 1.0932 estimate D2E/DX2 ! ! R12 R(10,12) 1.0932 estimate D2E/DX2 ! ! R13 R(10,13) 1.0932 estimate D2E/DX2 ! ! R14 R(14,15) 1.0932 estimate D2E/DX2 ! ! R15 R(14,16) 1.0932 estimate D2E/DX2 ! ! R16 R(14,17) 1.0932 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9248 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.9248 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.9248 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.0138 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.0138 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.0138 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.9248 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.9248 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.9248 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.0138 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.0138 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0138 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.9248 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.9248 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.9248 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.0138 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.0138 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.0138 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.9248 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.9248 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.9248 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.0138 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.0138 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.0138 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -180.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 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 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816402 3 1 0 -0.890106 -0.513903 2.188966 4 1 0 0.890106 -0.513903 2.188966 5 1 0 0.000000 1.027806 2.188966 6 6 0 0.000000 -1.712520 -0.605467 7 1 0 -0.890106 -2.235078 -0.245143 8 1 0 0.000000 -1.721175 -1.698680 9 1 0 0.890106 -2.235078 -0.245143 10 6 0 -1.483086 0.856260 -0.605467 11 1 0 -1.490581 1.888393 -0.245143 12 1 0 -1.490581 0.860587 -1.698680 13 1 0 -2.380687 0.346684 -0.245143 14 6 0 1.483086 0.856260 -0.605467 15 1 0 2.380687 0.346684 -0.245143 16 1 0 1.490581 0.860587 -1.698680 17 1 0 1.490581 1.888393 -0.245143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816402 0.000000 3 H 2.418255 1.093247 0.000000 4 H 2.418255 1.093247 1.780212 0.000000 5 H 2.418255 1.093247 1.780212 1.780212 0.000000 6 C 1.816402 2.966172 3.168253 3.168253 3.913853 7 H 2.418255 3.168253 2.981162 3.472245 4.166963 8 H 2.418255 3.913853 4.166963 4.166963 4.761374 9 H 2.418255 3.168253 3.472245 2.981162 4.166963 10 C 1.816402 2.966172 3.168253 3.913853 3.168253 11 H 2.418255 3.168253 3.472245 4.166963 2.981162 12 H 2.418255 3.913853 4.166963 4.761374 4.166963 13 H 2.418255 3.168253 2.981162 4.166963 3.472245 14 C 1.816402 2.966172 3.913853 3.168253 3.168253 15 H 2.418255 3.168253 4.166963 2.981162 3.472245 16 H 2.418255 3.913853 4.761374 4.166963 4.166963 17 H 2.418255 3.168253 4.166963 3.472245 2.981162 6 7 8 9 10 6 C 0.000000 7 H 1.093247 0.000000 8 H 1.093247 1.780212 0.000000 9 H 1.093247 1.780212 1.780212 0.000000 10 C 2.966172 3.168253 3.168253 3.913853 0.000000 11 H 3.913853 4.166963 4.166963 4.761374 1.093247 12 H 3.168253 3.472245 2.981162 4.166963 1.093247 13 H 3.168253 2.981162 3.472245 4.166963 1.093247 14 C 2.966172 3.913853 3.168253 3.168253 2.966172 15 H 3.168253 4.166963 3.472245 2.981162 3.913853 16 H 3.168253 4.166963 2.981162 3.472245 3.168253 17 H 3.913853 4.761374 4.166963 4.166963 3.168253 11 12 13 14 15 11 H 0.000000 12 H 1.780212 0.000000 13 H 1.780212 1.780212 0.000000 14 C 3.168253 3.168253 3.913853 0.000000 15 H 4.166963 4.166963 4.761374 1.093247 0.000000 16 H 3.472245 2.981162 4.166963 1.093247 1.780212 17 H 2.981162 3.472245 4.166963 1.093247 1.780212 16 17 16 H 0.000000 17 H 1.780212 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048700 1.048700 1.048700 3 1 0 0.424600 1.683400 1.683400 4 1 0 1.683400 0.424600 1.683400 5 1 0 1.683400 1.683400 0.424600 6 6 0 -1.048700 -1.048700 1.048700 7 1 0 -1.683400 -0.424600 1.683400 8 1 0 -1.683400 -1.683400 0.424600 9 1 0 -0.424600 -1.683400 1.683400 10 6 0 -1.048700 1.048700 -1.048700 11 1 0 -0.424600 1.683400 -1.683400 12 1 0 -1.683400 0.424600 -1.683400 13 1 0 -1.683400 1.683400 -0.424600 14 6 0 1.048700 -1.048700 -1.048700 15 1 0 1.683400 -1.683400 -0.424600 16 1 0 0.424600 -1.683400 -1.683400 17 1 0 1.683400 -0.424600 -1.683400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090174 3.3090174 3.3090174 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 262.6818505739 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.827030367 A.U. after 12 cycles NFock= 12 Conv=0.15D-09 -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 -- -77.34284 -10.37611 -10.37611 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99276 Alpha occ. eigenvalues -- -0.89087 -0.89087 -0.89087 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60228 -0.60228 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11004 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04126 -0.04126 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19722 0.19722 0.19722 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29674 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46736 0.46736 0.46736 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57688 0.57688 0.57688 0.68548 Alpha virt. eigenvalues -- 0.68548 0.68548 0.69740 0.69740 0.69740 Alpha virt. eigenvalues -- 0.71110 0.71620 0.71620 0.71620 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81619 0.81619 0.81619 1.09572 Alpha virt. eigenvalues -- 1.09572 1.09572 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23838 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75112 1.85231 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93278 1.93278 1.93278 1.96541 Alpha virt. eigenvalues -- 1.96541 1.96541 2.14688 2.14688 2.14688 Alpha virt. eigenvalues -- 2.19115 2.19115 2.19115 2.19418 2.19418 Alpha virt. eigenvalues -- 2.41964 2.47508 2.47508 2.47508 2.61145 Alpha virt. eigenvalues -- 2.61145 2.65376 2.65376 2.65376 2.67396 Alpha virt. eigenvalues -- 2.67396 2.67396 2.95842 3.00669 3.00669 Alpha virt. eigenvalues -- 3.00669 3.22467 3.22467 3.22467 3.24341 Alpha virt. eigenvalues -- 3.24341 3.25164 3.25164 3.25164 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27344 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.151076 0.345277 -0.021442 -0.021442 -0.021442 0.345277 2 C 0.345277 5.135666 0.377523 0.377523 0.377523 -0.032265 3 H -0.021442 0.377523 0.484047 -0.016359 -0.016359 -0.001795 4 H -0.021442 0.377523 -0.016359 0.484047 -0.016359 -0.001795 5 H -0.021442 0.377523 -0.016359 -0.016359 0.484047 0.001668 6 C 0.345277 -0.032265 -0.001795 -0.001795 0.001668 5.135666 7 H -0.021442 -0.001795 0.000785 -0.000137 0.000006 0.377523 8 H -0.021442 0.001668 0.000006 0.000006 -0.000029 0.377523 9 H -0.021442 -0.001795 -0.000137 0.000785 0.000006 0.377523 10 C 0.345277 -0.032265 -0.001795 0.001668 -0.001795 -0.032265 11 H -0.021442 -0.001795 -0.000137 0.000006 0.000785 0.001668 12 H -0.021442 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021442 -0.001795 0.000785 0.000006 -0.000137 -0.001795 14 C 0.345277 -0.032265 0.001668 -0.001795 -0.001795 -0.032265 15 H -0.021442 -0.001795 0.000006 0.000785 -0.000137 -0.001795 16 H -0.021442 0.001668 -0.000029 0.000006 0.000006 -0.001795 17 H -0.021442 -0.001795 0.000006 -0.000137 0.000785 0.001668 7 8 9 10 11 12 1 P -0.021442 -0.021442 -0.021442 0.345277 -0.021442 -0.021442 2 C -0.001795 0.001668 -0.001795 -0.032265 -0.001795 0.001668 3 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 4 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 6 C 0.377523 0.377523 0.377523 -0.032265 0.001668 -0.001795 7 H 0.484047 -0.016359 -0.016359 -0.001795 0.000006 -0.000137 8 H -0.016359 0.484047 -0.016359 -0.001795 0.000006 0.000785 9 H -0.016359 -0.016359 0.484047 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135666 0.377523 0.377523 11 H 0.000006 0.000006 -0.000029 0.377523 0.484047 -0.016359 12 H -0.000137 0.000785 0.000006 0.377523 -0.016359 0.484047 13 H 0.000785 -0.000137 0.000006 0.377523 -0.016359 -0.016359 14 C 0.001668 -0.001795 -0.001795 -0.032265 -0.001795 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021442 0.345277 -0.021442 -0.021442 -0.021442 2 C -0.001795 -0.032265 -0.001795 0.001668 -0.001795 3 H 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 5 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 6 C -0.001795 -0.032265 -0.001795 -0.001795 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 10 C 0.377523 -0.032265 0.001668 -0.001795 -0.001795 11 H -0.016359 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016359 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484047 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135666 0.377523 0.377523 0.377523 15 H -0.000029 0.377523 0.484047 -0.016359 -0.016359 16 H 0.000006 0.377523 -0.016359 0.484047 -0.016359 17 H 0.000006 0.377523 -0.016359 -0.016359 0.484047 Mulliken charges: 1 1 P 0.725120 2 C -0.510949 3 H 0.193223 4 H 0.193223 5 H 0.193223 6 C -0.510949 7 H 0.193223 8 H 0.193223 9 H 0.193223 10 C -0.510949 11 H 0.193223 12 H 0.193223 13 H 0.193223 14 C -0.510949 15 H 0.193223 16 H 0.193223 17 H 0.193223 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725120 2 C 0.068720 6 C 0.068720 10 C 0.068720 14 C 0.068720 Electronic spatial extent (au): = 603.1032 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2641 YY= -31.2641 ZZ= -31.2641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8496 YYYY= -246.8496 ZZZZ= -246.8496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3980 XXZZ= -74.3980 YYZZ= -74.3980 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626818505739D+02 E-N=-1.693581098141D+03 KE= 4.978548484743D+02 Symmetry A KE= 2.853341353459D+02 Symmetry B1 KE= 7.084023770944D+01 Symmetry B2 KE= 7.084023770944D+01 Symmetry B3 KE= 7.084023770944D+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 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000057165 3 1 -0.000016939 -0.000009779 0.000017826 4 1 0.000016939 -0.000009779 0.000017826 5 1 0.000000000 0.000019559 0.000017826 6 6 0.000000000 0.000053896 0.000019055 7 1 -0.000016939 -0.000020067 0.000003278 8 1 0.000000000 -0.000010287 -0.000024382 9 1 0.000016939 -0.000020067 0.000003278 10 6 0.000046675 -0.000026948 0.000019055 11 1 -0.000008909 0.000024703 0.000003278 12 1 -0.000008909 0.000005144 -0.000024382 13 1 -0.000025848 -0.000004636 0.000003278 14 6 -0.000046675 -0.000026948 0.000019055 15 1 0.000025848 -0.000004636 0.000003278 16 1 0.000008909 0.000005144 -0.000024382 17 1 0.000008909 0.000024703 0.000003278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057165 RMS 0.000020520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024463 RMS 0.000010933 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 --- 0.00947 0.00947 0.00947 0.00947 0.05321 Eigenvalues --- 0.05321 0.05321 0.06103 0.06103 0.06103 Eigenvalues --- 0.06103 0.06103 0.06103 0.06103 0.06103 Eigenvalues --- 0.14692 0.14692 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 0.24866 Eigenvalues --- 0.24866 0.24866 0.24866 0.34440 0.34440 Eigenvalues --- 0.34440 0.34440 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34440 0.34440 0.34440 0.34440 RFO step: Lambda=-3.71085287D-08 EMin= 9.47289447D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005198 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43250 0.00000 0.00000 -0.00001 -0.00001 3.43249 R2 3.43250 0.00000 0.00000 -0.00001 -0.00001 3.43249 R3 3.43250 0.00000 0.00000 -0.00001 -0.00001 3.43249 R4 3.43250 0.00000 0.00000 -0.00001 -0.00001 3.43249 R5 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R6 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R7 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R8 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R9 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R10 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R11 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R12 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R13 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R14 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R15 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 R16 2.06594 0.00002 0.00000 0.00007 0.00007 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A8 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A9 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A10 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A11 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A12 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A13 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A14 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A15 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A16 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A17 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A18 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A19 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A20 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A21 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A22 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A23 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A24 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A25 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A26 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A27 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A28 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A29 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 A30 1.90265 -0.00001 0.00000 -0.00007 -0.00007 1.90259 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000134 0.000060 NO RMS Displacement 0.000052 0.000040 NO Predicted change in Energy=-1.855426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816394 3 1 0 -0.890116 -0.513909 2.189037 4 1 0 0.890116 -0.513909 2.189037 5 1 0 0.000000 1.027817 2.189037 6 6 0 0.000000 -1.712513 -0.605465 7 1 0 -0.890116 -2.235146 -0.245161 8 1 0 0.000000 -1.721238 -1.698714 9 1 0 0.890116 -2.235146 -0.245161 10 6 0 -1.483079 0.856256 -0.605465 11 1 0 -1.490636 1.888436 -0.245161 12 1 0 -1.490636 0.860619 -1.698714 13 1 0 -2.380752 0.346710 -0.245161 14 6 0 1.483079 0.856256 -0.605465 15 1 0 2.380752 0.346710 -0.245161 16 1 0 1.490636 0.860619 -1.698714 17 1 0 1.490636 1.888436 -0.245161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816394 0.000000 3 H 2.418324 1.093285 0.000000 4 H 2.418324 1.093285 1.780232 0.000000 5 H 2.418324 1.093285 1.780232 1.780232 0.000000 6 C 1.816394 2.966159 3.168311 3.168311 3.913904 7 H 2.418324 3.168311 2.981271 3.472348 4.167080 8 H 2.418324 3.913904 4.167080 4.167080 4.761503 9 H 2.418324 3.168311 3.472348 2.981271 4.167080 10 C 1.816394 2.966159 3.168311 3.913904 3.168311 11 H 2.418324 3.168311 3.472348 4.167080 2.981271 12 H 2.418324 3.913904 4.167080 4.761503 4.167080 13 H 2.418324 3.168311 2.981271 4.167080 3.472348 14 C 1.816394 2.966159 3.913904 3.168311 3.168311 15 H 2.418324 3.168311 4.167080 2.981271 3.472348 16 H 2.418324 3.913904 4.761503 4.167080 4.167080 17 H 2.418324 3.168311 4.167080 3.472348 2.981271 6 7 8 9 10 6 C 0.000000 7 H 1.093285 0.000000 8 H 1.093285 1.780232 0.000000 9 H 1.093285 1.780232 1.780232 0.000000 10 C 2.966159 3.168311 3.168311 3.913904 0.000000 11 H 3.913904 4.167080 4.167080 4.761503 1.093285 12 H 3.168311 3.472348 2.981271 4.167080 1.093285 13 H 3.168311 2.981271 3.472348 4.167080 1.093285 14 C 2.966159 3.913904 3.168311 3.168311 2.966159 15 H 3.168311 4.167080 3.472348 2.981271 3.913904 16 H 3.168311 4.167080 2.981271 3.472348 3.168311 17 H 3.913904 4.761503 4.167080 4.167080 3.168311 11 12 13 14 15 11 H 0.000000 12 H 1.780232 0.000000 13 H 1.780232 1.780232 0.000000 14 C 3.168311 3.168311 3.913904 0.000000 15 H 4.167080 4.167080 4.761503 1.093285 0.000000 16 H 3.472348 2.981271 4.167080 1.093285 1.780232 17 H 2.981271 3.472348 4.167080 1.093285 1.780232 16 17 16 H 0.000000 17 H 1.780232 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048695 1.048695 1.048695 3 1 0 0.424632 1.683446 1.683446 4 1 0 1.683446 0.424632 1.683446 5 1 0 1.683446 1.683446 0.424632 6 6 0 -1.048695 -1.048695 1.048695 7 1 0 -1.683446 -0.424632 1.683446 8 1 0 -1.683446 -1.683446 0.424632 9 1 0 -0.424632 -1.683446 1.683446 10 6 0 -1.048695 1.048695 -1.048695 11 1 0 -0.424632 1.683446 -1.683446 12 1 0 -1.683446 0.424632 -1.683446 13 1 0 -1.683446 1.683446 -0.424632 14 6 0 1.048695 -1.048695 -1.048695 15 1 0 1.683446 -1.683446 -0.424632 16 1 0 0.424632 -1.683446 -1.683446 17 1 0 1.683446 -0.424632 -1.683446 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089789 3.3089789 3.3089789 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 262.6793036745 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030388 A.U. after 6 cycles NFock= 6 Conv=0.15D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000015016 3 1 0.000000089 0.000000051 0.000002568 4 1 -0.000000089 0.000000051 0.000002568 5 1 0.000000000 -0.000000103 0.000002568 6 6 0.000000000 0.000014157 0.000005005 7 1 0.000000089 -0.000002404 -0.000000904 8 1 0.000000000 -0.000002455 -0.000000759 9 1 -0.000000089 -0.000002404 -0.000000904 10 6 0.000012260 -0.000007078 0.000005005 11 1 -0.000002126 0.000001125 -0.000000904 12 1 -0.000002126 0.000001228 -0.000000759 13 1 -0.000002037 0.000001279 -0.000000904 14 6 -0.000012260 -0.000007078 0.000005005 15 1 0.000002037 0.000001279 -0.000000904 16 1 0.000002126 0.000001228 -0.000000759 17 1 0.000002126 0.000001125 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015016 RMS 0.000004386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007312 RMS 0.000002130 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.11D-08 DEPred=-1.86D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.02D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00947 0.00947 0.00947 0.00947 0.05321 Eigenvalues --- 0.05321 0.05321 0.06102 0.06102 0.06102 Eigenvalues --- 0.06102 0.06102 0.06102 0.06102 0.06102 Eigenvalues --- 0.13121 0.14692 0.14692 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24344 Eigenvalues --- 0.24866 0.24866 0.24866 0.34440 0.34440 Eigenvalues --- 0.34440 0.34440 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34440 0.34440 0.34440 0.37132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15531 -0.15531 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43249 -0.00001 0.00000 -0.00003 -0.00003 3.43245 R2 3.43249 -0.00001 0.00000 -0.00003 -0.00003 3.43245 R3 3.43249 -0.00001 0.00000 -0.00003 -0.00003 3.43245 R4 3.43249 -0.00001 0.00000 -0.00003 -0.00003 3.43245 R5 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R6 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R7 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R8 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R9 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R10 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R11 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R12 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R13 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R14 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R15 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R16 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A8 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A9 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A10 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A11 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A12 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A13 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A14 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A15 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A16 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A17 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A18 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A19 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A20 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A21 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A22 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A23 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A24 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A25 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A26 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A27 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A28 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A29 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 A30 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90256 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.157988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9285 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9285 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9285 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0101 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0101 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0101 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9285 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9285 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9285 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0101 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0101 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0101 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9285 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9285 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9285 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0101 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0101 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0101 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9285 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9285 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9285 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0101 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0101 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816394 3 1 0 -0.890116 -0.513909 2.189037 4 1 0 0.890116 -0.513909 2.189037 5 1 0 0.000000 1.027817 2.189037 6 6 0 0.000000 -1.712513 -0.605465 7 1 0 -0.890116 -2.235146 -0.245161 8 1 0 0.000000 -1.721238 -1.698714 9 1 0 0.890116 -2.235146 -0.245161 10 6 0 -1.483079 0.856256 -0.605465 11 1 0 -1.490636 1.888436 -0.245161 12 1 0 -1.490636 0.860619 -1.698714 13 1 0 -2.380752 0.346710 -0.245161 14 6 0 1.483079 0.856256 -0.605465 15 1 0 2.380752 0.346710 -0.245161 16 1 0 1.490636 0.860619 -1.698714 17 1 0 1.490636 1.888436 -0.245161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816394 0.000000 3 H 2.418324 1.093285 0.000000 4 H 2.418324 1.093285 1.780232 0.000000 5 H 2.418324 1.093285 1.780232 1.780232 0.000000 6 C 1.816394 2.966159 3.168311 3.168311 3.913904 7 H 2.418324 3.168311 2.981271 3.472348 4.167080 8 H 2.418324 3.913904 4.167080 4.167080 4.761503 9 H 2.418324 3.168311 3.472348 2.981271 4.167080 10 C 1.816394 2.966159 3.168311 3.913904 3.168311 11 H 2.418324 3.168311 3.472348 4.167080 2.981271 12 H 2.418324 3.913904 4.167080 4.761503 4.167080 13 H 2.418324 3.168311 2.981271 4.167080 3.472348 14 C 1.816394 2.966159 3.913904 3.168311 3.168311 15 H 2.418324 3.168311 4.167080 2.981271 3.472348 16 H 2.418324 3.913904 4.761503 4.167080 4.167080 17 H 2.418324 3.168311 4.167080 3.472348 2.981271 6 7 8 9 10 6 C 0.000000 7 H 1.093285 0.000000 8 H 1.093285 1.780232 0.000000 9 H 1.093285 1.780232 1.780232 0.000000 10 C 2.966159 3.168311 3.168311 3.913904 0.000000 11 H 3.913904 4.167080 4.167080 4.761503 1.093285 12 H 3.168311 3.472348 2.981271 4.167080 1.093285 13 H 3.168311 2.981271 3.472348 4.167080 1.093285 14 C 2.966159 3.913904 3.168311 3.168311 2.966159 15 H 3.168311 4.167080 3.472348 2.981271 3.913904 16 H 3.168311 4.167080 2.981271 3.472348 3.168311 17 H 3.913904 4.761503 4.167080 4.167080 3.168311 11 12 13 14 15 11 H 0.000000 12 H 1.780232 0.000000 13 H 1.780232 1.780232 0.000000 14 C 3.168311 3.168311 3.913904 0.000000 15 H 4.167080 4.167080 4.761503 1.093285 0.000000 16 H 3.472348 2.981271 4.167080 1.093285 1.780232 17 H 2.981271 3.472348 4.167080 1.093285 1.780232 16 17 16 H 0.000000 17 H 1.780232 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048695 1.048695 1.048695 3 1 0 0.424632 1.683446 1.683446 4 1 0 1.683446 0.424632 1.683446 5 1 0 1.683446 1.683446 0.424632 6 6 0 -1.048695 -1.048695 1.048695 7 1 0 -1.683446 -0.424632 1.683446 8 1 0 -1.683446 -1.683446 0.424632 9 1 0 -0.424632 -1.683446 1.683446 10 6 0 -1.048695 1.048695 -1.048695 11 1 0 -0.424632 1.683446 -1.683446 12 1 0 -1.683446 0.424632 -1.683446 13 1 0 -1.683446 1.683446 -0.424632 14 6 0 1.048695 -1.048695 -1.048695 15 1 0 1.683446 -1.683446 -0.424632 16 1 0 0.424632 -1.683446 -1.683446 17 1 0 1.683446 -0.424632 -1.683446 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089789 3.3089789 3.3089789 ********************************************************************** 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 -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10154 -0.05099 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19722 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29672 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47403 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57689 0.57689 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71620 0.71620 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81615 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30723 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75110 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87435 1.87435 1.88008 1.88008 Alpha virt. eigenvalues -- 1.88008 1.93274 1.93274 1.93274 1.96538 Alpha virt. eigenvalues -- 1.96538 1.96538 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19108 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41968 2.47511 2.47511 2.47511 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00657 3.00657 Alpha virt. eigenvalues -- 3.00657 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150909 0.345285 -0.021437 -0.021437 -0.021437 0.345285 2 C 0.345285 5.135706 0.377514 0.377514 0.377514 -0.032266 3 H -0.021437 0.377514 0.484053 -0.016361 -0.016361 -0.001795 4 H -0.021437 0.377514 -0.016361 0.484053 -0.016361 -0.001795 5 H -0.021437 0.377514 -0.016361 -0.016361 0.484053 0.001668 6 C 0.345285 -0.032266 -0.001795 -0.001795 0.001668 5.135706 7 H -0.021437 -0.001795 0.000785 -0.000137 0.000006 0.377514 8 H -0.021437 0.001668 0.000006 0.000006 -0.000029 0.377514 9 H -0.021437 -0.001795 -0.000137 0.000785 0.000006 0.377514 10 C 0.345285 -0.032266 -0.001795 0.001668 -0.001795 -0.032266 11 H -0.021437 -0.001795 -0.000137 0.000006 0.000785 0.001668 12 H -0.021437 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021437 -0.001795 0.000785 0.000006 -0.000137 -0.001795 14 C 0.345285 -0.032266 0.001668 -0.001795 -0.001795 -0.032266 15 H -0.021437 -0.001795 0.000006 0.000785 -0.000137 -0.001795 16 H -0.021437 0.001668 -0.000029 0.000006 0.000006 -0.001795 17 H -0.021437 -0.001795 0.000006 -0.000137 0.000785 0.001668 7 8 9 10 11 12 1 P -0.021437 -0.021437 -0.021437 0.345285 -0.021437 -0.021437 2 C -0.001795 0.001668 -0.001795 -0.032266 -0.001795 0.001668 3 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 4 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 6 C 0.377514 0.377514 0.377514 -0.032266 0.001668 -0.001795 7 H 0.484053 -0.016361 -0.016361 -0.001795 0.000006 -0.000137 8 H -0.016361 0.484053 -0.016361 -0.001795 0.000006 0.000785 9 H -0.016361 -0.016361 0.484053 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135706 0.377514 0.377514 11 H 0.000006 0.000006 -0.000029 0.377514 0.484053 -0.016361 12 H -0.000137 0.000785 0.000006 0.377514 -0.016361 0.484053 13 H 0.000785 -0.000137 0.000006 0.377514 -0.016361 -0.016361 14 C 0.001668 -0.001795 -0.001795 -0.032266 -0.001795 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021437 0.345285 -0.021437 -0.021437 -0.021437 2 C -0.001795 -0.032266 -0.001795 0.001668 -0.001795 3 H 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 5 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 6 C -0.001795 -0.032266 -0.001795 -0.001795 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 10 C 0.377514 -0.032266 0.001668 -0.001795 -0.001795 11 H -0.016361 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016361 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484053 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135706 0.377514 0.377514 0.377514 15 H -0.000029 0.377514 0.484053 -0.016361 -0.016361 16 H 0.000006 0.377514 -0.016361 0.484053 -0.016361 17 H 0.000006 0.377514 -0.016361 -0.016361 0.484053 Mulliken charges: 1 1 P 0.725191 2 C -0.510970 3 H 0.193224 4 H 0.193224 5 H 0.193224 6 C -0.510970 7 H 0.193224 8 H 0.193224 9 H 0.193224 10 C -0.510970 11 H 0.193224 12 H 0.193224 13 H 0.193224 14 C -0.510970 15 H 0.193224 16 H 0.193224 17 H 0.193224 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725191 2 C 0.068702 6 C 0.068702 10 C 0.068702 14 C 0.068702 Electronic spatial extent (au): = 603.1140 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= -31.2637 YY= -31.2637 ZZ= -31.2637 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= 1.9853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8525 YYYY= -246.8525 ZZZZ= -246.8525 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3968 XXZZ= -74.3968 YYZZ= -74.3968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626793036745D+02 E-N=-1.693575647113D+03 KE= 4.978542276107D+02 Symmetry A KE= 2.853339601058D+02 Symmetry B1 KE= 7.084008916831D+01 Symmetry B2 KE= 7.084008916831D+01 Symmetry B3 KE= 7.084008916831D+01 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\12 -Feb-2015\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9\\[P(CH3)4]+ optimisation+frequency\\1, 1\P,0.,-0.000000001,-0.0000000006\C,0.0000000027,-0.0000000023,1.81639 38354\H,-0.8901159385,-0.5139086829,2.1890366485\H,0.8901159466,-0.513 9086803,2.1890366459\H,0.0000000018,1.0278173555,2.1890366483\C,0.0000 000016,-1.7125125322,-0.6054646138\H,-0.8901159396,-2.2351464394,-0.24 51611345\H,0.,-1.721237758,-1.6987143828\H,0.8901159455,-2.2351464367, -0.2451611372\C,-1.4830793589,0.8562562631,-0.6054646097\H,-1.49063562 78,1.8884362341,-0.2451611306\H,-1.4906356284,0.8606188772,-1.69871437 87\H,-2.380751568,0.3467101958,-0.2451611303\C,1.4830793545,0.85625626 75,-0.6054646142\H,2.3807515662,0.3467102028,-0.2451611375\H,1.4906356 208,0.8606188816,-1.6987143832\H,1.4906356214,1.8884362386,-0.24516113 5\\Version=ES64L-G09RevD.01\State=1-A1\HF=-500.8270304\RMSD=1.530e-10\ RMSF=4.386e-06\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(P 1),4C3(C1),6SGD(H2)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 12 22:04:38 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=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=2,6=9,98=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------------------- [P(CH3)4]+ optimisation+frequency --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,-0.000000001,-0.0000000006 C,0,0.0000000027,-0.0000000023,1.8163938354 H,0,-0.8901159385,-0.5139086829,2.1890366485 H,0,0.8901159466,-0.5139086803,2.1890366459 H,0,0.0000000018,1.0278173555,2.1890366483 C,0,0.0000000016,-1.7125125322,-0.6054646138 H,0,-0.8901159396,-2.2351464394,-0.2451611345 H,0,0.,-1.721237758,-1.6987143828 H,0,0.8901159455,-2.2351464367,-0.2451611372 C,0,-1.4830793589,0.8562562631,-0.6054646097 H,0,-1.4906356278,1.8884362341,-0.2451611306 H,0,-1.4906356284,0.8606188772,-1.6987143787 H,0,-2.380751568,0.3467101958,-0.2451611303 C,0,1.4830793545,0.8562562675,-0.6054646142 H,0,2.3807515662,0.3467102028,-0.2451611375 H,0,1.4906356208,0.8606188816,-1.6987143832 H,0,1.4906356214,1.8884362386,-0.245161135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8164 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.8164 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.8164 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9285 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.9285 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.9285 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.0101 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.0101 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.0101 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.9285 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.9285 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.9285 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.0101 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0101 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0101 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.9285 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.9285 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 109.9285 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 109.0101 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.0101 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.0101 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.9285 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 109.9285 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 109.9285 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.0101 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 109.0101 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 109.0101 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 60.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 60.0 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -60.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) -60.0 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 60.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 60.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.0 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -60.0 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 60.0 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -60.0 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 60.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 60.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -60.0 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.0 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.0 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 60.0 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) -60.0 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) -60.0 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) 60.0 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) -60.0 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 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 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816394 3 1 0 -0.890116 -0.513909 2.189037 4 1 0 0.890116 -0.513909 2.189037 5 1 0 0.000000 1.027817 2.189037 6 6 0 0.000000 -1.712513 -0.605465 7 1 0 -0.890116 -2.235146 -0.245161 8 1 0 0.000000 -1.721238 -1.698714 9 1 0 0.890116 -2.235146 -0.245161 10 6 0 -1.483079 0.856256 -0.605465 11 1 0 -1.490636 1.888436 -0.245161 12 1 0 -1.490636 0.860619 -1.698714 13 1 0 -2.380752 0.346710 -0.245161 14 6 0 1.483079 0.856256 -0.605465 15 1 0 2.380752 0.346710 -0.245161 16 1 0 1.490636 0.860619 -1.698714 17 1 0 1.490636 1.888436 -0.245161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816394 0.000000 3 H 2.418324 1.093285 0.000000 4 H 2.418324 1.093285 1.780232 0.000000 5 H 2.418324 1.093285 1.780232 1.780232 0.000000 6 C 1.816394 2.966159 3.168311 3.168311 3.913904 7 H 2.418324 3.168311 2.981271 3.472348 4.167080 8 H 2.418324 3.913904 4.167080 4.167080 4.761503 9 H 2.418324 3.168311 3.472348 2.981271 4.167080 10 C 1.816394 2.966159 3.168311 3.913904 3.168311 11 H 2.418324 3.168311 3.472348 4.167080 2.981271 12 H 2.418324 3.913904 4.167080 4.761503 4.167080 13 H 2.418324 3.168311 2.981271 4.167080 3.472348 14 C 1.816394 2.966159 3.913904 3.168311 3.168311 15 H 2.418324 3.168311 4.167080 2.981271 3.472348 16 H 2.418324 3.913904 4.761503 4.167080 4.167080 17 H 2.418324 3.168311 4.167080 3.472348 2.981271 6 7 8 9 10 6 C 0.000000 7 H 1.093285 0.000000 8 H 1.093285 1.780232 0.000000 9 H 1.093285 1.780232 1.780232 0.000000 10 C 2.966159 3.168311 3.168311 3.913904 0.000000 11 H 3.913904 4.167080 4.167080 4.761503 1.093285 12 H 3.168311 3.472348 2.981271 4.167080 1.093285 13 H 3.168311 2.981271 3.472348 4.167080 1.093285 14 C 2.966159 3.913904 3.168311 3.168311 2.966159 15 H 3.168311 4.167080 3.472348 2.981271 3.913904 16 H 3.168311 4.167080 2.981271 3.472348 3.168311 17 H 3.913904 4.761503 4.167080 4.167080 3.168311 11 12 13 14 15 11 H 0.000000 12 H 1.780232 0.000000 13 H 1.780232 1.780232 0.000000 14 C 3.168311 3.168311 3.913904 0.000000 15 H 4.167080 4.167080 4.761503 1.093285 0.000000 16 H 3.472348 2.981271 4.167080 1.093285 1.780232 17 H 2.981271 3.472348 4.167080 1.093285 1.780232 16 17 16 H 0.000000 17 H 1.780232 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048695 1.048695 1.048695 3 1 0 0.424632 1.683446 1.683446 4 1 0 1.683446 0.424632 1.683446 5 1 0 1.683446 1.683446 0.424632 6 6 0 -1.048695 -1.048695 1.048695 7 1 0 -1.683446 -0.424632 1.683446 8 1 0 -1.683446 -1.683446 0.424632 9 1 0 -0.424632 -1.683446 1.683446 10 6 0 -1.048695 1.048695 -1.048695 11 1 0 -0.424632 1.683446 -1.683446 12 1 0 -1.683446 0.424632 -1.683446 13 1 0 -1.683446 1.683446 -0.424632 14 6 0 1.048695 -1.048695 -1.048695 15 1 0 1.683446 -1.683446 -0.424632 16 1 0 0.424632 -1.683446 -1.683446 17 1 0 1.683446 -0.424632 -1.683446 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089789 3.3089789 3.3089789 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 262.6793036745 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: "chk.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=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -500.827030388 A.U. after 1 cycles NFock= 1 Conv=0.35D-17 -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 0.10545633D+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= 3.21D+00 5.38D-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= 4.73D-04 4.62D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.91D-06 4.81D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.95D-09 2.53D-05. 10 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 4.98D-11 1.79D-06. 4 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.70D-13 8.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.35D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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 -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10154 -0.05099 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19722 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29672 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47403 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57689 0.57689 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71620 0.71620 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81615 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30723 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75110 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87435 1.87435 1.88008 1.88008 Alpha virt. eigenvalues -- 1.88008 1.93274 1.93274 1.93274 1.96538 Alpha virt. eigenvalues -- 1.96538 1.96538 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19108 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41968 2.47511 2.47511 2.47511 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00657 3.00657 Alpha virt. eigenvalues -- 3.00657 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150909 0.345285 -0.021437 -0.021437 -0.021437 0.345285 2 C 0.345285 5.135706 0.377514 0.377514 0.377514 -0.032266 3 H -0.021437 0.377514 0.484053 -0.016361 -0.016361 -0.001795 4 H -0.021437 0.377514 -0.016361 0.484053 -0.016361 -0.001795 5 H -0.021437 0.377514 -0.016361 -0.016361 0.484053 0.001668 6 C 0.345285 -0.032266 -0.001795 -0.001795 0.001668 5.135706 7 H -0.021437 -0.001795 0.000785 -0.000137 0.000006 0.377514 8 H -0.021437 0.001668 0.000006 0.000006 -0.000029 0.377514 9 H -0.021437 -0.001795 -0.000137 0.000785 0.000006 0.377514 10 C 0.345285 -0.032266 -0.001795 0.001668 -0.001795 -0.032266 11 H -0.021437 -0.001795 -0.000137 0.000006 0.000785 0.001668 12 H -0.021437 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021437 -0.001795 0.000785 0.000006 -0.000137 -0.001795 14 C 0.345285 -0.032266 0.001668 -0.001795 -0.001795 -0.032266 15 H -0.021437 -0.001795 0.000006 0.000785 -0.000137 -0.001795 16 H -0.021437 0.001668 -0.000029 0.000006 0.000006 -0.001795 17 H -0.021437 -0.001795 0.000006 -0.000137 0.000785 0.001668 7 8 9 10 11 12 1 P -0.021437 -0.021437 -0.021437 0.345285 -0.021437 -0.021437 2 C -0.001795 0.001668 -0.001795 -0.032266 -0.001795 0.001668 3 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 4 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 6 C 0.377514 0.377514 0.377514 -0.032266 0.001668 -0.001795 7 H 0.484053 -0.016361 -0.016361 -0.001795 0.000006 -0.000137 8 H -0.016361 0.484053 -0.016361 -0.001795 0.000006 0.000785 9 H -0.016361 -0.016361 0.484053 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135706 0.377514 0.377514 11 H 0.000006 0.000006 -0.000029 0.377514 0.484053 -0.016361 12 H -0.000137 0.000785 0.000006 0.377514 -0.016361 0.484053 13 H 0.000785 -0.000137 0.000006 0.377514 -0.016361 -0.016361 14 C 0.001668 -0.001795 -0.001795 -0.032266 -0.001795 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021437 0.345285 -0.021437 -0.021437 -0.021437 2 C -0.001795 -0.032266 -0.001795 0.001668 -0.001795 3 H 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 5 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 6 C -0.001795 -0.032266 -0.001795 -0.001795 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 10 C 0.377514 -0.032266 0.001668 -0.001795 -0.001795 11 H -0.016361 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016361 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484053 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135706 0.377514 0.377514 0.377514 15 H -0.000029 0.377514 0.484053 -0.016361 -0.016361 16 H 0.000006 0.377514 -0.016361 0.484053 -0.016361 17 H 0.000006 0.377514 -0.016361 -0.016361 0.484053 Mulliken charges: 1 1 P 0.725191 2 C -0.510970 3 H 0.193224 4 H 0.193224 5 H 0.193224 6 C -0.510970 7 H 0.193224 8 H 0.193224 9 H 0.193224 10 C -0.510970 11 H 0.193224 12 H 0.193224 13 H 0.193224 14 C -0.510970 15 H 0.193224 16 H 0.193224 17 H 0.193224 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725191 2 C 0.068702 6 C 0.068702 10 C 0.068702 14 C 0.068702 APT charges: 1 1 P 1.252938 2 C -0.269689 3 H 0.068818 4 H 0.068818 5 H 0.068818 6 C -0.269689 7 H 0.068818 8 H 0.068818 9 H 0.068818 10 C -0.269689 11 H 0.068818 12 H 0.068818 13 H 0.068818 14 C -0.269689 15 H 0.068818 16 H 0.068818 17 H 0.068818 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252938 2 C -0.063235 6 C -0.063235 10 C -0.063235 14 C -0.063235 Electronic spatial extent (au): = 603.1140 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= -31.2637 YY= -31.2637 ZZ= -31.2637 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= 1.9853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8525 YYYY= -246.8525 ZZZZ= -246.8525 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3968 XXZZ= -74.3968 YYZZ= -74.3968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626793036745D+02 E-N=-1.693575647113D+03 KE= 4.978542276107D+02 Symmetry A KE= 2.853339601058D+02 Symmetry B1 KE= 7.084008916831D+01 Symmetry B2 KE= 7.084008916831D+01 Symmetry B3 KE= 7.084008916831D+01 Exact polarizability: 60.521 0.000 60.521 0.000 0.000 60.521 Approx polarizability: 83.291 0.000 83.291 0.000 0.000 83.291 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 --- -0.0025 -0.0022 -0.0018 24.7623 24.7623 24.7623 Low frequencies --- 160.0449 194.7814 194.7814 Diagonal vibrational polarizability: 3.5297804 3.5297804 3.5297804 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 -- 160.0449 194.7814 194.7814 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 3 1 0.00 0.20 -0.20 0.02 -0.22 0.21 0.03 0.18 -0.19 4 1 -0.20 0.00 0.20 0.22 -0.03 -0.21 -0.15 0.00 0.15 5 1 0.20 -0.20 0.00 -0.19 0.19 0.00 0.18 -0.18 -0.03 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.02 7 1 0.20 0.00 0.20 -0.21 0.03 -0.21 -0.17 0.00 -0.17 8 1 -0.20 0.20 0.00 0.18 -0.18 0.00 0.20 -0.20 0.03 9 1 0.00 -0.20 -0.20 -0.03 0.21 0.21 0.02 0.20 0.20 10 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 11 1 0.00 0.20 0.20 0.03 0.20 0.20 -0.02 0.24 0.24 12 1 0.20 0.00 -0.20 0.20 0.03 -0.20 0.21 0.00 -0.21 13 1 -0.20 -0.20 0.00 -0.17 -0.17 0.00 -0.24 -0.24 0.02 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 15 1 0.20 0.20 0.00 0.20 0.20 0.00 -0.22 -0.22 -0.02 16 1 0.00 -0.20 0.20 -0.02 -0.23 0.22 -0.03 0.22 -0.22 17 1 -0.20 0.00 -0.20 -0.23 -0.03 -0.22 0.19 0.00 0.19 4 5 6 T1 E E Frequencies -- 194.7814 223.0157 223.0157 Red. masses -- 1.0255 2.3412 2.3412 Frc consts -- 0.0229 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 3 1 0.00 -0.21 0.21 0.29 0.00 0.01 -0.01 -0.17 0.17 4 1 0.23 0.03 -0.24 0.15 -0.15 -0.15 -0.09 -0.25 0.09 5 1 -0.23 0.24 -0.02 0.15 -0.15 -0.14 0.08 -0.08 0.26 6 6 0.00 0.01 0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 7 1 0.22 0.03 0.23 -0.15 0.15 -0.15 0.09 0.25 0.09 8 1 -0.23 0.23 0.02 -0.15 0.15 -0.14 -0.08 0.08 0.26 9 1 0.00 -0.20 -0.20 -0.29 0.00 0.01 0.01 0.17 0.17 10 6 0.00 -0.01 -0.02 -0.14 -0.07 0.07 0.00 -0.12 -0.12 11 1 0.00 0.17 0.17 -0.29 0.00 -0.01 0.01 -0.17 -0.17 12 1 0.20 -0.03 -0.20 -0.15 -0.15 0.15 0.09 -0.25 -0.09 13 1 -0.19 -0.20 -0.03 -0.15 -0.15 0.14 -0.08 -0.08 -0.26 14 6 0.00 -0.01 0.02 0.14 0.07 0.07 0.00 0.12 -0.12 15 1 -0.18 -0.19 0.03 0.15 0.15 0.14 0.08 0.08 -0.26 16 1 0.00 0.16 -0.16 0.29 0.00 -0.01 -0.01 0.17 -0.17 17 1 0.19 -0.03 0.19 0.15 0.15 0.15 -0.09 0.25 -0.09 7 8 9 T2 T2 T2 Frequencies -- 270.9598 270.9598 270.9598 Red. masses -- 2.4770 2.4770 2.4770 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7699 1.7699 1.7699 Atom AN X Y Z X Y Z X Y Z 1 15 0.13 0.01 -0.01 -0.01 0.13 0.00 0.01 0.00 0.13 2 6 -0.05 0.09 0.11 0.10 -0.06 0.09 0.09 0.10 -0.05 3 1 -0.25 -0.02 0.02 0.21 -0.06 0.20 0.18 0.20 -0.06 4 1 -0.07 0.16 0.20 0.01 -0.26 -0.01 0.19 0.21 -0.05 5 1 -0.05 0.19 0.22 0.20 -0.07 0.18 0.00 0.02 -0.24 6 6 -0.04 0.10 -0.10 0.10 -0.06 -0.09 -0.10 -0.09 -0.06 7 1 -0.05 0.19 -0.19 0.01 -0.27 0.01 -0.20 -0.18 -0.07 8 1 -0.05 0.19 -0.19 0.20 -0.07 -0.18 -0.01 0.01 -0.26 9 1 -0.22 0.01 -0.01 0.21 -0.06 -0.20 -0.21 -0.20 -0.06 10 6 -0.07 -0.09 0.09 -0.09 -0.05 -0.11 0.09 -0.10 -0.05 11 1 -0.28 0.01 -0.01 -0.17 -0.06 -0.20 0.18 -0.20 -0.06 12 1 -0.07 -0.20 0.20 0.00 -0.24 -0.02 0.19 -0.21 -0.05 13 1 -0.07 -0.20 0.20 -0.19 -0.05 -0.21 0.00 -0.02 -0.24 14 6 -0.05 -0.11 -0.09 -0.09 -0.04 0.10 -0.10 0.09 -0.06 15 1 -0.07 -0.20 -0.16 -0.19 -0.05 0.20 -0.01 -0.01 -0.26 16 1 -0.25 -0.02 0.02 -0.18 -0.06 0.20 -0.21 0.20 -0.06 17 1 -0.05 -0.22 -0.19 0.00 -0.23 0.02 -0.20 0.18 -0.07 10 11 12 A1 T2 T2 Frequencies -- 614.5038 756.3420 756.3420 Red. masses -- 3.9100 3.5881 3.5881 Frc consts -- 0.8699 1.2094 1.2094 IR Inten -- 0.0000 4.2651 4.2651 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.01 0.18 0.03 0.13 0.01 -0.12 2 6 -0.15 -0.15 -0.15 -0.15 -0.10 -0.15 0.03 -0.01 -0.04 3 1 -0.14 -0.14 -0.14 -0.05 -0.12 -0.04 -0.19 -0.16 -0.10 4 1 -0.14 -0.14 -0.14 -0.23 -0.28 -0.24 -0.08 -0.01 0.06 5 1 -0.14 -0.14 -0.14 -0.05 -0.13 -0.07 0.09 0.15 0.18 6 6 0.15 0.15 -0.15 -0.11 -0.07 0.12 -0.15 -0.18 0.15 7 1 0.14 0.14 -0.14 -0.23 -0.28 0.21 -0.08 -0.04 0.08 8 1 0.14 0.14 -0.14 0.02 -0.06 -0.02 -0.23 -0.17 0.21 9 1 0.14 0.14 -0.14 -0.04 -0.12 0.01 -0.22 -0.17 0.23 10 6 0.15 -0.15 0.15 0.10 -0.05 0.10 0.04 0.00 -0.03 11 1 0.14 -0.14 0.14 0.00 -0.08 -0.03 -0.19 0.16 -0.09 12 1 0.14 -0.14 0.14 0.22 -0.27 0.21 -0.06 -0.01 0.07 13 1 0.14 -0.14 0.14 -0.04 -0.06 -0.02 0.09 -0.16 0.18 14 6 -0.15 0.15 0.15 0.14 -0.08 -0.12 -0.14 0.17 0.14 15 1 -0.14 0.14 0.14 0.03 -0.13 -0.06 -0.23 0.16 0.21 16 1 -0.14 0.14 0.14 0.00 -0.08 0.00 -0.22 0.16 0.23 17 1 -0.14 0.14 0.14 0.22 -0.28 -0.24 -0.06 0.02 0.06 13 14 15 T2 T1 T1 Frequencies -- 756.3420 823.6484 823.6484 Red. masses -- 3.5881 1.1711 1.1711 Frc consts -- 1.2094 0.4681 0.4681 IR Inten -- 4.2651 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.12 -0.03 0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.16 -0.12 0.04 0.00 -0.04 0.05 -0.04 0.00 3 1 -0.21 -0.15 -0.23 -0.21 -0.19 -0.08 -0.27 -0.13 -0.22 4 1 -0.03 0.01 -0.04 -0.12 -0.03 0.08 0.09 0.24 0.22 5 1 -0.23 -0.15 -0.21 0.12 0.19 0.24 -0.09 0.13 0.03 6 6 0.06 0.01 0.01 0.05 0.00 0.04 -0.04 0.04 0.00 7 1 -0.03 0.05 -0.10 -0.09 0.03 -0.13 -0.12 -0.24 0.19 8 1 0.09 0.17 -0.19 0.09 0.22 -0.24 0.12 -0.08 -0.03 9 1 -0.18 -0.14 0.09 -0.27 -0.22 0.13 0.21 0.08 -0.19 10 6 -0.16 0.19 -0.16 -0.05 0.00 0.04 0.04 0.04 0.00 11 1 -0.22 0.18 -0.23 0.27 -0.22 0.13 -0.21 0.08 -0.19 12 1 -0.11 0.08 -0.11 0.09 0.03 -0.13 0.12 -0.24 0.19 13 1 -0.23 0.18 -0.22 -0.10 0.22 -0.24 -0.12 -0.08 -0.02 14 6 0.02 0.01 0.05 -0.04 0.00 -0.04 -0.05 -0.04 0.00 15 1 0.09 -0.14 -0.18 -0.12 0.19 0.24 0.09 0.13 0.02 16 1 -0.18 0.17 0.09 0.21 -0.19 -0.08 0.27 -0.13 -0.22 17 1 -0.10 0.05 -0.03 0.12 -0.03 0.08 -0.10 0.24 0.22 16 17 18 T1 E E Frequencies -- 823.6484 973.3184 973.3184 Red. masses -- 1.1711 1.2988 1.2988 Frc consts -- 0.4681 0.7249 0.7249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.04 0.00 -0.06 0.06 -0.07 0.04 0.03 3 1 0.00 0.11 -0.11 0.01 0.11 -0.09 0.26 0.19 0.20 4 1 0.21 0.24 0.11 0.21 0.22 0.11 -0.02 -0.14 -0.19 5 1 -0.21 -0.11 -0.24 -0.22 -0.12 -0.23 0.00 -0.18 -0.12 6 6 0.00 -0.04 -0.04 0.00 0.06 0.06 0.07 -0.04 0.03 7 1 0.21 0.24 -0.11 -0.21 -0.22 0.11 0.02 0.14 -0.19 8 1 -0.21 -0.11 0.24 0.22 0.12 -0.23 0.00 0.18 -0.12 9 1 0.00 0.11 0.10 -0.01 -0.11 -0.09 -0.26 -0.19 0.20 10 6 0.00 0.04 0.04 0.00 -0.06 -0.06 0.07 0.04 -0.03 11 1 0.00 -0.10 -0.11 -0.01 0.11 0.09 -0.26 0.19 -0.20 12 1 0.21 -0.24 0.11 -0.21 0.22 -0.11 0.02 -0.14 0.19 13 1 -0.21 0.11 -0.24 0.22 -0.12 0.23 0.00 -0.18 0.12 14 6 0.00 0.04 -0.04 0.00 0.06 -0.06 -0.07 -0.04 -0.03 15 1 -0.21 0.11 0.24 -0.22 0.12 0.23 0.00 0.18 0.12 16 1 0.00 -0.11 0.10 0.01 -0.11 0.09 0.26 -0.19 -0.20 17 1 0.21 -0.24 -0.11 0.21 -0.22 -0.11 -0.02 0.14 0.19 19 20 21 T2 T2 T2 Frequencies -- 1013.2479 1013.2479 1013.2479 Red. masses -- 1.5934 1.5934 1.5934 Frc consts -- 0.9639 0.9639 0.9639 IR Inten -- 77.7520 77.7520 77.7520 Atom AN X Y Z X Y Z X Y Z 1 15 0.09 -0.01 -0.01 0.01 0.00 0.09 0.01 0.09 0.00 2 6 -0.08 0.03 0.03 0.01 0.03 -0.08 0.02 -0.08 0.02 3 1 0.26 0.19 0.19 -0.12 -0.19 0.01 -0.13 0.01 -0.19 4 1 0.00 -0.15 -0.22 -0.21 -0.17 -0.04 0.17 0.22 0.15 5 1 -0.01 -0.23 -0.16 0.17 0.14 0.21 -0.21 -0.03 -0.16 6 6 -0.08 0.03 -0.01 -0.03 -0.02 -0.08 0.02 -0.08 -0.02 7 1 -0.05 -0.18 0.22 0.20 0.13 0.02 0.17 0.22 -0.15 8 1 0.03 -0.19 0.11 -0.17 -0.19 0.24 -0.21 -0.03 0.16 9 1 0.22 0.14 -0.18 0.18 0.23 -0.03 -0.13 0.01 0.19 10 6 -0.08 -0.01 0.03 0.01 -0.02 -0.08 -0.03 -0.08 -0.02 11 1 0.23 -0.19 0.15 -0.12 0.19 0.01 0.17 -0.02 0.22 12 1 0.03 0.11 -0.19 -0.21 0.16 -0.03 -0.17 0.24 -0.19 13 1 -0.05 0.23 -0.19 0.16 -0.14 0.21 0.21 0.01 0.13 14 6 -0.07 -0.02 -0.02 -0.03 0.02 -0.08 -0.03 -0.08 0.02 15 1 -0.01 0.19 0.13 -0.17 0.19 0.25 0.21 0.01 -0.13 16 1 0.20 -0.14 -0.15 0.17 -0.23 -0.03 0.17 -0.03 -0.22 17 1 -0.02 0.14 0.19 0.21 -0.13 0.01 -0.17 0.24 0.19 22 23 24 T2 T2 T2 Frequencies -- 1361.8582 1361.8582 1361.8582 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3172 1.3172 1.3172 IR Inten -- 21.0369 21.0369 21.0369 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.04 0.04 0.04 0.04 0.04 0.04 3 1 0.23 0.08 0.11 -0.25 -0.11 -0.11 -0.25 -0.12 -0.10 4 1 0.08 0.23 0.11 -0.12 -0.26 -0.10 -0.11 -0.25 -0.11 5 1 0.10 0.10 0.22 -0.12 -0.10 -0.26 -0.10 -0.12 -0.25 6 6 0.04 0.04 -0.04 0.04 0.03 -0.03 0.04 0.04 -0.04 7 1 -0.10 -0.26 0.12 -0.11 -0.23 0.09 -0.11 -0.23 0.10 8 1 -0.12 -0.11 0.26 -0.11 -0.09 0.23 -0.09 -0.11 0.24 9 1 -0.26 -0.10 0.12 -0.23 -0.10 0.10 -0.24 -0.12 0.09 10 6 -0.04 0.04 -0.04 0.04 -0.04 0.04 -0.04 0.04 -0.04 11 1 0.24 -0.09 0.11 -0.25 0.11 -0.11 0.24 -0.11 0.09 12 1 0.09 -0.24 0.12 -0.12 0.26 -0.10 0.10 -0.23 0.10 13 1 0.10 -0.11 0.23 -0.12 0.10 -0.26 0.09 -0.11 0.24 14 6 0.04 -0.04 -0.04 0.04 -0.04 -0.04 -0.04 0.04 0.04 15 1 -0.11 0.11 0.25 -0.11 0.09 0.24 0.09 -0.12 -0.25 16 1 -0.25 0.09 0.12 -0.23 0.10 0.10 0.25 -0.12 -0.09 17 1 -0.09 0.25 0.12 -0.11 0.23 0.09 0.11 -0.25 -0.11 25 26 27 A1 T1 T1 Frequencies -- 1389.0208 1454.2225 1454.2225 Red. masses -- 1.1844 1.0489 1.0489 Frc consts -- 1.3464 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.02 -0.02 0.00 0.02 0.00 -0.02 3 1 -0.24 -0.11 -0.11 0.14 0.18 -0.07 0.14 -0.07 0.18 4 1 -0.11 -0.24 -0.11 -0.18 -0.14 0.07 -0.26 0.00 0.25 5 1 -0.11 -0.11 -0.24 -0.26 0.26 0.00 -0.18 0.08 -0.14 6 6 -0.04 -0.04 0.04 -0.02 0.02 0.00 0.02 0.00 0.02 7 1 0.11 0.24 -0.11 0.18 0.14 0.08 -0.25 0.00 -0.25 8 1 0.11 0.11 -0.24 0.26 -0.26 0.00 -0.18 0.08 0.14 9 1 0.24 0.11 -0.11 -0.14 -0.18 -0.07 0.14 -0.07 -0.18 10 6 -0.04 0.04 -0.04 0.02 0.02 0.00 -0.02 0.00 0.02 11 1 0.24 -0.11 0.11 0.14 -0.18 -0.07 -0.14 -0.08 -0.19 12 1 0.11 -0.24 0.11 -0.18 0.14 0.08 0.26 0.00 -0.26 13 1 0.11 -0.11 0.24 -0.26 -0.26 0.00 0.18 0.07 0.14 14 6 0.04 -0.04 -0.04 -0.02 -0.02 0.00 -0.02 0.00 -0.02 15 1 -0.11 0.11 0.24 0.26 0.26 0.00 0.18 0.07 -0.14 16 1 -0.24 0.11 0.11 -0.14 0.18 -0.08 -0.14 -0.08 0.19 17 1 -0.11 0.24 0.11 0.18 -0.14 0.07 0.26 0.00 0.26 28 29 30 T1 E E Frequencies -- 1454.2225 1461.6902 1461.6902 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 0.01 0.01 3 1 0.00 -0.26 0.26 -0.01 -0.26 0.25 -0.17 -0.05 -0.08 4 1 -0.08 0.14 0.19 -0.06 0.15 0.17 0.26 0.08 -0.20 5 1 0.07 -0.18 -0.14 0.08 -0.19 -0.14 0.25 -0.18 0.09 6 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 7 1 -0.08 0.14 -0.19 0.06 -0.15 0.17 -0.26 -0.08 -0.20 8 1 0.07 -0.18 0.14 -0.08 0.19 -0.14 -0.25 0.18 0.09 9 1 0.00 -0.26 -0.26 0.01 0.26 0.25 0.17 0.05 -0.08 10 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.02 0.01 -0.01 11 1 0.00 0.25 0.25 0.01 -0.26 -0.25 0.17 -0.05 0.08 12 1 -0.07 -0.14 0.18 0.06 0.15 -0.17 -0.26 0.08 0.20 13 1 0.08 0.18 -0.14 -0.08 -0.19 0.14 -0.25 -0.18 -0.09 14 6 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.01 -0.01 15 1 0.08 0.18 0.14 0.08 0.19 0.14 0.25 0.18 -0.09 16 1 0.00 0.25 -0.25 -0.01 0.26 -0.25 -0.17 0.05 0.08 17 1 -0.07 -0.14 -0.18 -0.06 -0.15 -0.17 0.26 -0.08 0.20 31 32 33 T2 T2 T2 Frequencies -- 1481.1688 1481.1688 1481.1688 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5230 25.5230 25.5230 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 2 6 0.01 -0.02 0.01 0.01 0.01 -0.02 -0.02 0.01 0.01 3 1 0.07 0.26 -0.21 0.08 -0.16 0.23 -0.18 -0.08 -0.07 4 1 -0.05 -0.19 -0.10 -0.19 0.06 0.24 0.25 0.08 -0.18 5 1 -0.17 0.25 0.09 -0.09 -0.05 -0.17 0.25 -0.19 0.07 6 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 -0.01 7 1 -0.09 -0.17 0.05 0.18 -0.09 0.25 0.25 0.08 0.19 8 1 -0.19 0.24 -0.06 0.05 0.10 -0.19 0.25 -0.19 -0.08 9 1 0.08 0.23 0.16 -0.07 0.21 0.26 -0.18 -0.08 0.07 10 6 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.02 -0.01 0.01 11 1 -0.09 0.23 0.16 0.07 0.21 0.27 -0.18 0.07 -0.07 12 1 0.10 -0.18 0.05 -0.18 -0.09 0.26 0.25 -0.07 -0.19 13 1 0.20 0.24 -0.06 -0.06 0.10 -0.19 0.24 0.18 0.08 14 6 -0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 15 1 0.18 0.26 0.09 0.09 -0.05 -0.17 0.25 0.18 -0.08 16 1 -0.07 0.27 -0.21 -0.08 -0.16 0.23 -0.18 0.07 0.08 17 1 0.06 -0.19 -0.09 0.19 0.06 0.24 0.25 -0.07 0.19 34 35 36 T2 T2 T2 Frequencies -- 3063.6971 3063.6971 3063.6971 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7132 5.7132 5.7132 IR Inten -- 4.8840 4.8840 4.8840 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.02 3 1 -0.15 0.15 0.15 0.17 -0.17 -0.17 -0.18 0.18 0.18 4 1 0.15 -0.15 0.15 -0.17 0.17 -0.17 0.18 -0.19 0.18 5 1 0.15 0.15 -0.15 -0.17 -0.17 0.17 0.18 0.18 -0.18 6 6 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 7 1 -0.18 0.18 0.18 -0.15 0.15 0.15 0.17 -0.17 -0.17 8 1 -0.19 -0.19 -0.19 -0.15 -0.15 -0.15 0.16 0.16 0.17 9 1 0.18 -0.18 0.18 0.15 -0.15 0.15 -0.17 0.16 -0.16 10 6 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 11 1 -0.16 -0.16 0.16 0.19 0.18 -0.18 0.15 0.15 -0.15 12 1 0.16 0.16 0.16 -0.18 -0.18 -0.18 -0.15 -0.16 -0.15 13 1 0.16 -0.16 -0.17 -0.18 0.18 0.18 -0.15 0.15 0.15 14 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.17 0.17 -0.18 -0.16 0.16 -0.16 -0.16 0.16 -0.17 16 1 0.17 0.17 0.17 0.17 0.16 0.16 0.17 0.16 0.16 17 1 -0.17 -0.17 0.17 -0.16 -0.16 0.16 -0.17 -0.17 0.17 37 38 39 A1 E E Frequencies -- 3065.8159 3157.0399 3157.0399 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7223 6.4937 6.4937 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 -0.04 0.03 0.04 -0.01 -0.03 3 1 0.17 -0.17 -0.17 -0.05 0.05 0.06 -0.23 0.23 0.23 4 1 -0.17 0.17 -0.17 -0.23 0.22 -0.22 -0.06 0.07 -0.07 5 1 -0.17 -0.17 0.17 0.18 0.17 -0.17 -0.16 -0.17 0.16 6 6 -0.01 -0.01 0.01 -0.01 0.04 0.03 -0.04 0.01 -0.03 7 1 0.17 -0.17 -0.17 0.23 -0.22 -0.22 0.06 -0.07 -0.07 8 1 0.17 0.17 0.17 -0.18 -0.17 -0.17 0.16 0.17 0.16 9 1 -0.17 0.17 -0.17 0.05 -0.05 0.06 0.23 -0.23 0.23 10 6 -0.01 0.01 -0.01 -0.01 -0.04 -0.03 -0.04 -0.01 0.03 11 1 -0.17 -0.17 0.17 0.05 0.05 -0.06 0.23 0.23 -0.23 12 1 0.17 0.17 0.17 0.23 0.22 0.22 0.06 0.07 0.07 13 1 0.17 -0.17 -0.17 -0.18 0.17 0.17 0.16 -0.17 -0.16 14 6 0.01 -0.01 -0.01 0.01 0.04 -0.03 0.04 0.01 0.03 15 1 -0.17 0.17 -0.17 0.18 -0.17 0.17 -0.16 0.17 -0.16 16 1 0.17 0.17 0.17 -0.05 -0.05 -0.06 -0.23 -0.23 -0.23 17 1 -0.17 -0.17 0.17 -0.23 -0.22 0.22 -0.06 -0.07 0.07 40 41 42 T1 T1 T1 Frequencies -- 3157.5355 3157.5355 3157.5355 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4837 6.4837 6.4837 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.03 -0.03 0.03 0.00 0.00 0.03 -0.03 3 1 0.20 -0.21 -0.20 0.20 -0.20 -0.21 0.00 0.01 -0.01 4 1 -0.01 0.00 0.00 0.20 -0.20 0.21 0.21 -0.20 0.20 5 1 0.20 0.21 -0.20 0.00 0.01 0.00 -0.21 -0.20 0.20 6 6 -0.03 0.00 -0.03 0.03 -0.03 0.00 0.00 0.03 0.03 7 1 0.00 0.00 -0.01 -0.20 0.20 0.21 0.21 -0.20 -0.20 8 1 0.20 0.21 0.20 0.01 0.00 0.00 -0.21 -0.20 -0.20 9 1 0.20 -0.21 0.20 -0.20 0.20 -0.21 0.00 0.01 0.01 10 6 0.03 0.00 -0.03 -0.03 -0.03 0.00 0.00 -0.03 -0.03 11 1 -0.20 -0.21 0.20 0.20 0.20 -0.21 0.00 -0.01 -0.01 12 1 0.00 0.00 -0.01 0.20 0.20 0.21 0.21 0.20 0.20 13 1 -0.20 0.21 0.20 -0.01 0.00 0.00 -0.21 0.20 0.20 14 6 0.03 0.00 0.03 0.03 0.03 0.00 0.00 -0.03 0.03 15 1 -0.20 0.21 -0.20 0.00 0.01 0.00 -0.21 0.20 -0.20 16 1 -0.20 -0.21 -0.20 -0.20 -0.20 -0.21 0.00 -0.01 0.01 17 1 0.01 0.00 0.00 -0.20 -0.20 0.21 0.21 0.20 -0.20 43 44 45 T2 T2 T2 Frequencies -- 3159.5070 3159.5070 3159.5070 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4966 6.4966 6.4966 IR Inten -- 3.7208 3.7208 3.7208 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 -0.01 -0.02 0.03 0.04 -0.01 -0.03 3 1 0.12 -0.12 -0.12 0.06 -0.07 -0.06 -0.25 0.26 0.25 4 1 0.23 -0.23 0.23 -0.15 0.14 -0.14 -0.09 0.09 -0.10 5 1 -0.13 -0.12 0.12 0.20 0.20 -0.20 -0.17 -0.18 0.17 6 6 -0.02 0.04 0.02 0.03 0.01 0.04 0.03 -0.02 0.01 7 1 0.23 -0.23 -0.23 0.09 -0.09 -0.08 -0.14 0.14 0.15 8 1 -0.13 -0.12 -0.12 -0.25 -0.26 -0.25 -0.06 -0.07 -0.06 9 1 0.12 -0.11 0.12 -0.17 0.18 -0.17 -0.20 0.20 -0.20 10 6 0.02 0.04 0.02 -0.01 0.02 0.03 0.04 0.01 -0.03 11 1 -0.12 -0.12 0.13 0.06 0.07 -0.06 -0.25 -0.26 0.25 12 1 -0.23 -0.23 -0.23 -0.15 -0.14 -0.14 -0.08 -0.09 -0.09 13 1 0.13 -0.12 -0.12 0.20 -0.20 -0.20 -0.17 0.18 0.17 14 6 0.02 0.04 -0.02 0.03 -0.01 0.04 0.03 0.02 0.01 15 1 0.12 -0.11 0.12 -0.25 0.26 -0.25 -0.06 0.07 -0.06 16 1 -0.12 -0.12 -0.13 -0.17 -0.18 -0.17 -0.20 -0.20 -0.20 17 1 -0.23 -0.23 0.23 0.10 0.09 -0.09 -0.14 -0.14 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.40729 545.40729 545.40729 X 0.94439 -0.30950 0.11104 Y -0.03849 0.23133 0.97211 Z 0.32655 0.92233 -0.20655 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30898 3.30898 3.30898 Zero-point vibrational energy 401170.2 (Joules/Mol) 95.88198 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.27 280.25 280.25 280.25 320.87 (Kelvin) 320.87 389.85 389.85 389.85 884.13 1088.21 1088.21 1088.21 1185.04 1185.04 1185.04 1400.39 1400.39 1457.84 1457.84 1457.84 1959.41 1959.41 1959.41 1998.49 2092.30 2092.30 2092.30 2103.04 2103.04 2131.07 2131.07 2131.07 4407.97 4407.97 4407.97 4411.02 4542.27 4542.27 4542.98 4542.98 4542.98 4545.82 4545.82 4545.82 Zero-point correction= 0.152798 (Hartree/Particle) Thermal correction to Energy= 0.161297 Thermal correction to Enthalpy= 0.162241 Thermal correction to Gibbs Free Energy= 0.123652 Sum of electronic and zero-point Energies= -500.674233 Sum of electronic and thermal Energies= -500.665733 Sum of electronic and thermal Enthalpies= -500.664789 Sum of electronic and thermal Free Energies= -500.703378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.215 30.252 81.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.438 24.291 20.129 Vibration 1 0.622 1.891 2.549 Vibration 2 0.635 1.847 2.182 Vibration 3 0.635 1.847 2.182 Vibration 4 0.635 1.847 2.182 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.133043D-56 -56.876009 -130.961851 Total V=0 0.254615D+14 13.405885 30.868190 Vib (Bot) 0.324148D-68 -68.489257 -157.702342 Vib (Bot) 1 0.126316D+01 0.101460 0.233619 Vib (Bot) 2 0.102571D+01 0.011023 0.025381 Vib (Bot) 3 0.102571D+01 0.011023 0.025381 Vib (Bot) 4 0.102571D+01 0.011023 0.025381 Vib (Bot) 5 0.885822D+00 -0.052653 -0.121239 Vib (Bot) 6 0.885822D+00 -0.052653 -0.121239 Vib (Bot) 7 0.712899D+00 -0.146972 -0.338416 Vib (Bot) 8 0.712899D+00 -0.146972 -0.338416 Vib (Bot) 9 0.712899D+00 -0.146972 -0.338416 Vib (Bot) 10 0.239361D+00 -0.620946 -1.429782 Vib (V=0) 0.620350D+02 1.792637 4.127699 Vib (V=0) 1 0.185852D+01 0.269168 0.619782 Vib (V=0) 2 0.164108D+01 0.215131 0.495357 Vib (V=0) 3 0.164108D+01 0.215131 0.495357 Vib (V=0) 4 0.164108D+01 0.215131 0.495357 Vib (V=0) 5 0.151719D+01 0.181041 0.416862 Vib (V=0) 6 0.151719D+01 0.181041 0.416862 Vib (V=0) 7 0.137076D+01 0.136962 0.315366 Vib (V=0) 8 0.137076D+01 0.136962 0.315366 Vib (V=0) 9 0.137076D+01 0.136962 0.315366 Vib (V=0) 10 0.105434D+01 0.022981 0.052916 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120156D+05 4.079747 9.393964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000015015 3 1 0.000000089 0.000000051 0.000002568 4 1 -0.000000089 0.000000051 0.000002568 5 1 0.000000000 -0.000000102 0.000002568 6 6 0.000000000 0.000014156 0.000005005 7 1 0.000000089 -0.000002404 -0.000000904 8 1 0.000000000 -0.000002456 -0.000000760 9 1 -0.000000089 -0.000002404 -0.000000904 10 6 0.000012259 -0.000007078 0.000005005 11 1 -0.000002127 0.000001125 -0.000000904 12 1 -0.000002127 0.000001228 -0.000000760 13 1 -0.000002038 0.000001279 -0.000000904 14 6 -0.000012259 -0.000007078 0.000005005 15 1 0.000002038 0.000001279 -0.000000904 16 1 0.000002127 0.000001228 -0.000000760 17 1 0.000002127 0.000001125 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015015 RMS 0.000004386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007310 RMS 0.000002130 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 DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 20354570 trying DSYEV. Eigenvalues --- 0.00123 0.00177 0.00177 0.00177 0.03017 Eigenvalues --- 0.03017 0.03017 0.03896 0.03896 0.03896 Eigenvalues --- 0.03981 0.03981 0.04409 0.04409 0.04409 Eigenvalues --- 0.07336 0.07336 0.11512 0.11512 0.11512 Eigenvalues --- 0.11736 0.11736 0.11736 0.11754 0.14120 Eigenvalues --- 0.14120 0.14120 0.15787 0.15787 0.22433 Eigenvalues --- 0.22433 0.22433 0.23076 0.34503 0.34503 Eigenvalues --- 0.34511 0.34511 0.34511 0.34589 0.34589 Eigenvalues --- 0.34589 0.34973 0.34973 0.34973 0.35002 Angle between quadratic step and forces= 13.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43249 -0.00001 0.00000 -0.00004 -0.00004 3.43244 R2 3.43249 -0.00001 0.00000 -0.00004 -0.00004 3.43244 R3 3.43249 -0.00001 0.00000 -0.00004 -0.00004 3.43244 R4 3.43249 -0.00001 0.00000 -0.00004 -0.00004 3.43244 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A8 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A9 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A10 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A11 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A12 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A13 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A14 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A15 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A16 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A17 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A18 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A19 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A20 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A21 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A22 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A23 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A24 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A25 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A26 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A27 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A28 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A29 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A30 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.407166D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9285 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9285 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9285 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0101 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0101 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0101 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9285 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9285 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9285 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0101 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0101 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0101 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9285 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9285 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9285 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0101 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0101 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0101 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9285 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9285 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9285 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0101 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0101 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 12 22:05:30 2015.