Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106050/Gau-27113.inp" -scrdir="/home/scan-user-1/run/106050/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27114. 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 15-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813671.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- PMe4 frequenc analysis ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.0487 1.0487 1.0487 H 1.6834 1.6834 0.4246 H 0.4246 1.6834 1.6834 H 1.6834 0.4246 1.6834 C -1.0487 -1.0487 1.0487 H -1.6834 -0.4246 1.6834 H -1.6834 -1.6834 0.4246 H -0.4246 -1.6834 1.6834 C 1.0487 -1.0487 -1.0487 H 0.4246 -1.6834 -1.6834 H 1.6834 -0.4246 -1.6834 H 1.6834 -1.6834 -0.4246 C -1.0487 1.0487 -1.0487 H -1.6834 1.6834 -0.4246 H -0.4246 1.6834 -1.6834 H -1.6834 0.4246 -1.6834 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048700 1.048700 1.048700 2 1 0 1.683400 1.683400 0.424600 3 1 0 0.424600 1.683400 1.683400 4 1 0 1.683400 0.424600 1.683400 5 6 0 -1.048700 -1.048700 1.048700 6 1 0 -1.683400 -0.424600 1.683400 7 1 0 -1.683400 -1.683400 0.424600 8 1 0 -0.424600 -1.683400 1.683400 9 6 0 1.048700 -1.048700 -1.048700 10 1 0 0.424600 -1.683400 -1.683400 11 1 0 1.683400 -0.424600 -1.683400 12 1 0 1.683400 -1.683400 -0.424600 13 6 0 -1.048700 1.048700 -1.048700 14 1 0 -1.683400 1.683400 -0.424600 15 1 0 -0.424600 1.683400 -1.683400 16 1 0 -1.683400 0.424600 -1.683400 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093247 0.000000 3 H 1.093247 1.780212 0.000000 4 H 1.093247 1.780212 1.780212 0.000000 5 C 2.966172 3.913853 3.168253 3.168253 0.000000 6 H 3.168253 4.166963 2.981162 3.472245 1.093247 7 H 3.913853 4.761374 4.166963 4.166963 1.093247 8 H 3.168253 4.166963 3.472245 2.981162 1.093247 9 C 2.966172 3.168253 3.913853 3.168253 2.966172 10 H 3.913853 4.166963 4.761374 4.166963 3.168253 11 H 3.168253 2.981162 4.166963 3.472245 3.913853 12 H 3.168253 3.472245 4.166963 2.981162 3.168253 13 C 2.966172 3.168253 3.168253 3.913853 2.966172 14 H 3.168253 3.472245 2.981162 4.166963 3.168253 15 H 3.168253 2.981162 3.472245 4.166963 3.913853 16 H 3.913853 4.166963 4.166963 4.761374 3.168253 17 P 1.816402 2.418255 2.418255 2.418255 1.816402 6 7 8 9 10 6 H 0.000000 7 H 1.780212 0.000000 8 H 1.780212 1.780212 0.000000 9 C 3.913853 3.168253 3.168253 0.000000 10 H 4.166963 2.981162 3.472245 1.093247 0.000000 11 H 4.761374 4.166963 4.166963 1.093247 1.780212 12 H 4.166963 3.472245 2.981162 1.093247 1.780212 13 C 3.168253 3.168253 3.913853 2.966172 3.168253 14 H 2.981162 3.472245 4.166963 3.913853 4.166963 15 H 4.166963 4.166963 4.761374 3.168253 3.472245 16 H 3.472245 2.981162 4.166963 3.168253 2.981162 17 P 2.418255 2.418255 2.418255 1.816402 2.418255 11 12 13 14 15 11 H 0.000000 12 H 1.780212 0.000000 13 C 3.168253 3.913853 0.000000 14 H 4.166963 4.761374 1.093247 0.000000 15 H 2.981162 4.166963 1.093247 1.780212 0.000000 16 H 3.472245 4.166963 1.093247 1.780212 1.780212 17 P 2.418255 2.418255 1.816402 2.418255 2.418255 16 17 16 H 0.000000 17 P 2.418255 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048700 1.048700 1.048700 2 1 0 1.683400 1.683400 0.424600 3 1 0 0.424600 1.683400 1.683400 4 1 0 1.683400 0.424600 1.683400 5 6 0 -1.048700 -1.048700 1.048700 6 1 0 -1.683400 -0.424600 1.683400 7 1 0 -1.683400 -1.683400 0.424600 8 1 0 -0.424600 -1.683400 1.683400 9 6 0 1.048700 -1.048700 -1.048700 10 1 0 0.424600 -1.683400 -1.683400 11 1 0 1.683400 -0.424600 -1.683400 12 1 0 1.683400 -1.683400 -0.424600 13 6 0 -1.048700 1.048700 -1.048700 14 1 0 -1.683400 1.683400 -0.424600 15 1 0 -0.424600 1.683400 -1.683400 16 1 0 -1.683400 0.424600 -1.683400 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 262.6818506917 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030366 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10545871D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.18D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.47D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.04D-15 Solved reduced A of dimension 87 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 -- -77.34284 -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 C 5.135666 0.377523 0.377523 0.377523 -0.032265 -0.001795 2 H 0.377523 0.484047 -0.016359 -0.016359 0.001668 0.000006 3 H 0.377523 -0.016359 0.484047 -0.016359 -0.001795 0.000785 4 H 0.377523 -0.016359 -0.016359 0.484047 -0.001795 -0.000137 5 C -0.032265 0.001668 -0.001795 -0.001795 5.135666 0.377523 6 H -0.001795 0.000006 0.000785 -0.000137 0.377523 0.484047 7 H 0.001668 -0.000029 0.000006 0.000006 0.377523 -0.016359 8 H -0.001795 0.000006 -0.000137 0.000785 0.377523 -0.016359 9 C -0.032265 -0.001795 0.001668 -0.001795 -0.032265 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 11 H -0.001795 0.000785 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.000006 13 C -0.032265 -0.001795 -0.001795 0.001668 -0.032265 -0.001795 14 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.000785 15 H -0.001795 0.000785 -0.000137 0.000006 0.001668 0.000006 16 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.000137 17 P 0.345277 -0.021442 -0.021442 -0.021442 0.345277 -0.021442 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032265 0.001668 -0.001795 -0.001795 2 H -0.000029 0.000006 -0.001795 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001795 0.000006 -0.000137 0.000785 5 C 0.377523 0.377523 -0.032265 -0.001795 0.001668 -0.001795 6 H -0.016359 -0.016359 0.001668 0.000006 -0.000029 0.000006 7 H 0.484047 -0.016359 -0.001795 0.000785 0.000006 -0.000137 8 H -0.016359 0.484047 -0.001795 -0.000137 0.000006 0.000785 9 C -0.001795 -0.001795 5.135666 0.377523 0.377523 0.377523 10 H 0.000785 -0.000137 0.377523 0.484047 -0.016359 -0.016359 11 H 0.000006 0.000006 0.377523 -0.016359 0.484047 -0.016359 12 H -0.000137 0.000785 0.377523 -0.016359 -0.016359 0.484047 13 C -0.001795 0.001668 -0.032265 -0.001795 -0.001795 0.001668 14 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001795 -0.000137 0.000785 0.000006 16 H 0.000785 0.000006 -0.001795 0.000785 -0.000137 0.000006 17 P -0.021442 -0.021442 0.345277 -0.021442 -0.021442 -0.021442 13 14 15 16 17 1 C -0.032265 -0.001795 -0.001795 0.001668 0.345277 2 H -0.001795 -0.000137 0.000785 0.000006 -0.021442 3 H -0.001795 0.000785 -0.000137 0.000006 -0.021442 4 H 0.001668 0.000006 0.000006 -0.000029 -0.021442 5 C -0.032265 -0.001795 0.001668 -0.001795 0.345277 6 H -0.001795 0.000785 0.000006 -0.000137 -0.021442 7 H -0.001795 -0.000137 0.000006 0.000785 -0.021442 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021442 9 C -0.032265 0.001668 -0.001795 -0.001795 0.345277 10 H -0.001795 0.000006 -0.000137 0.000785 -0.021442 11 H -0.001795 0.000006 0.000785 -0.000137 -0.021442 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021442 13 C 5.135666 0.377523 0.377523 0.377523 0.345277 14 H 0.377523 0.484047 -0.016359 -0.016359 -0.021442 15 H 0.377523 -0.016359 0.484047 -0.016359 -0.021442 16 H 0.377523 -0.016359 -0.016359 0.484047 -0.021442 17 P 0.345277 -0.021442 -0.021442 -0.021442 13.151076 Mulliken charges: 1 1 C -0.510949 2 H 0.193223 3 H 0.193223 4 H 0.193223 5 C -0.510949 6 H 0.193223 7 H 0.193223 8 H 0.193223 9 C -0.510949 10 H 0.193223 11 H 0.193223 12 H 0.193223 13 C -0.510949 14 H 0.193223 15 H 0.193223 16 H 0.193223 17 P 0.725120 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068720 5 C 0.068720 9 C 0.068720 13 C 0.068720 17 P 0.725120 APT charges: 1 1 C -0.269676 2 H 0.068821 3 H 0.068821 4 H 0.068821 5 C -0.269676 6 H 0.068821 7 H 0.068821 8 H 0.068821 9 C -0.269676 10 H 0.068821 11 H 0.068821 12 H 0.068821 13 C -0.269676 14 H 0.068821 15 H 0.068821 16 H 0.068821 17 P 1.252850 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063212 5 C -0.063212 9 C -0.063212 13 C -0.063212 17 P 1.252850 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= -246.8495 YYYY= -246.8495 ZZZZ= -246.8495 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= 2.626818506917D+02 E-N=-1.693581102692D+03 KE= 4.978548497233D+02 Symmetry A KE= 2.853341356894D+02 Symmetry B1 KE= 7.084023801129D+01 Symmetry B2 KE= 7.084023801129D+01 Symmetry B3 KE= 7.084023801129D+01 Exact polarizability: 60.518 0.000 60.518 0.000 0.000 60.518 Approx polarizability: 83.288 0.000 83.288 0.000 0.000 83.288 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 --- -0.0009 0.0027 0.0030 24.3438 24.3438 24.3439 Low frequencies --- 159.2180 194.1231 194.1231 Diagonal vibrational polarizability: 3.5296378 3.5296378 3.5296379 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 -- 159.2180 194.1229 194.1229 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0151 0.0228 0.0228 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.02 0.02 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.04 0.04 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 0.00 -0.02 0.00 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 0.00 -0.02 0.00 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.02 0.02 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.04 -0.04 -0.02 -0.28 -0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 10 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 0.00 0.00 11 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.04 -0.02 0.04 12 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.02 -0.02 0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.02 -0.02 -0.04 15 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 0.00 0.00 16 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.04 -0.02 -0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 194.1229 222.9379 222.9379 Red. masses -- 1.0255 2.3409 2.3409 Frc consts -- 0.0228 0.0685 0.0685 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.19 -0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.08 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.21 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.18 0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.08 -0.09 9 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 10 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.08 0.09 11 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 12 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 13 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 14 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 15 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.08 0.09 16 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.8589 270.8589 270.8589 Red. masses -- 2.4765 2.4765 2.4765 Frc consts -- 0.1070 0.1070 0.1070 IR Inten -- 1.7685 1.7685 1.7685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 0.00 0.00 0.25 -0.10 -0.10 -0.28 -0.18 0.18 0.00 3 1 -0.19 -0.20 0.06 0.04 0.04 -0.14 -0.31 0.04 -0.14 4 1 -0.20 -0.19 0.06 0.04 0.05 -0.14 -0.04 0.31 0.14 5 6 0.10 0.10 0.05 -0.03 -0.03 0.14 -0.11 0.11 0.00 6 1 0.20 0.19 0.06 0.04 0.04 0.14 -0.04 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.10 0.27 -0.18 0.18 0.00 8 1 0.19 0.20 0.06 0.04 0.04 0.14 -0.31 0.04 0.14 9 6 0.10 -0.10 0.05 0.10 0.11 0.00 0.03 -0.03 -0.14 10 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.04 0.04 -0.14 11 1 0.20 -0.19 0.06 0.04 0.32 0.14 -0.04 0.04 -0.14 12 1 0.01 0.00 0.25 0.18 0.18 -0.01 0.10 -0.10 -0.27 13 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.03 0.14 14 1 0.00 0.01 0.25 0.18 0.18 0.00 0.10 -0.10 0.27 15 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.04 0.04 0.14 16 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.04 0.14 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.4906 756.3107 756.3107 Red. masses -- 3.9102 3.5876 3.5876 Frc consts -- 0.8699 1.2091 1.2091 IR Inten -- 0.0000 4.2574 4.2574 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.08 0.08 0.02 0.17 0.17 0.19 2 1 0.14 0.14 0.14 0.20 0.20 0.26 0.14 0.14 0.12 3 1 0.14 0.14 0.14 -0.04 -0.06 0.05 0.22 0.22 0.19 4 1 0.14 0.14 0.14 -0.07 -0.05 0.04 0.22 0.21 0.18 5 6 -0.15 -0.15 0.15 -0.16 -0.16 0.12 0.10 0.10 -0.15 6 1 -0.14 -0.14 0.14 -0.08 -0.09 0.15 0.22 0.20 -0.13 7 1 -0.14 -0.14 0.14 -0.24 -0.24 0.28 0.00 0.00 0.05 8 1 -0.14 -0.14 0.14 -0.08 -0.07 0.14 0.20 0.22 -0.13 9 6 0.15 -0.15 -0.15 -0.11 0.13 0.07 -0.07 0.00 0.02 10 1 0.14 -0.14 -0.14 -0.07 0.03 0.14 0.17 -0.09 -0.13 11 1 0.14 -0.14 -0.14 0.03 -0.04 0.04 -0.09 0.18 0.18 12 1 0.14 -0.14 -0.14 -0.24 0.20 0.27 0.00 0.13 0.08 13 6 -0.15 0.15 -0.15 0.13 -0.11 0.07 0.01 -0.07 0.03 14 1 -0.14 0.14 -0.14 0.20 -0.24 0.27 0.13 -0.01 0.09 15 1 -0.14 0.14 -0.14 -0.03 0.02 0.05 0.19 -0.09 0.18 16 1 -0.14 0.14 -0.14 0.04 -0.08 0.14 -0.08 0.16 -0.12 17 15 0.00 0.00 0.00 0.04 0.04 -0.17 -0.12 -0.12 -0.05 13 14 15 T2 T1 T1 Frequencies -- 756.3107 823.5025 823.5025 Red. masses -- 3.5876 1.1711 1.1711 Frc consts -- 1.2091 0.4679 0.4679 IR Inten -- 4.2574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.04 0.01 -0.05 0.01 -0.04 0.03 2 1 0.06 -0.07 -0.01 0.15 0.22 0.29 -0.18 -0.06 -0.18 3 1 0.18 0.09 0.15 -0.24 -0.22 -0.08 -0.05 0.06 -0.13 4 1 -0.10 -0.19 -0.16 -0.15 -0.05 0.08 0.18 0.24 0.13 5 6 -0.03 0.04 0.00 0.04 0.01 0.05 0.01 -0.04 -0.03 6 1 -0.10 -0.19 0.16 -0.15 -0.05 -0.08 0.18 0.23 -0.13 7 1 0.07 -0.06 -0.01 0.15 0.22 -0.29 -0.18 -0.06 0.18 8 1 0.18 0.09 -0.16 -0.24 -0.22 0.08 -0.05 0.06 0.12 9 6 0.15 -0.14 -0.18 -0.04 -0.01 -0.03 -0.01 0.04 -0.05 10 1 0.21 -0.23 -0.17 0.24 -0.18 -0.13 0.05 -0.15 0.08 11 1 0.23 -0.22 -0.17 0.06 0.05 0.13 0.22 -0.23 -0.08 12 1 0.08 -0.08 -0.04 -0.06 0.18 0.19 -0.22 0.15 0.29 13 6 0.14 -0.14 0.18 -0.04 -0.01 0.03 -0.01 0.04 0.05 14 1 0.07 -0.07 0.03 -0.06 0.18 -0.19 -0.22 0.15 -0.29 15 1 0.21 -0.23 0.16 0.24 -0.18 0.13 0.05 -0.15 -0.08 16 1 0.23 -0.22 0.17 0.06 0.05 -0.13 0.22 -0.24 0.08 17 15 -0.12 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.5025 973.2245 973.2245 Red. masses -- 1.1711 1.2989 1.2989 Frc consts -- 0.4679 0.7249 0.7249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 -0.07 2 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 0.26 3 1 -0.24 -0.11 -0.21 0.23 0.12 0.22 -0.13 -0.18 -0.01 4 1 0.11 0.24 0.21 -0.12 -0.23 -0.22 -0.18 -0.13 -0.01 5 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 -0.07 6 1 -0.11 -0.24 0.21 0.12 0.23 -0.22 0.18 0.13 -0.01 7 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 0.26 8 1 0.24 0.11 -0.21 -0.23 -0.12 0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.07 10 1 0.24 -0.11 -0.21 0.23 -0.12 -0.22 -0.13 0.18 0.01 11 1 -0.11 0.24 0.21 -0.12 0.23 0.22 -0.18 0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 0.07 14 1 -0.10 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 -0.26 15 1 -0.24 0.11 -0.21 -0.23 0.12 -0.22 0.13 -0.18 0.01 16 1 0.11 -0.24 0.21 0.12 -0.23 0.22 0.18 -0.13 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.1834 1013.1834 1013.1834 Red. masses -- 1.5937 1.5937 1.5937 Frc consts -- 0.9639 0.9639 0.9639 IR Inten -- 77.7497 77.7497 77.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.01 -0.02 -0.03 0.08 0.04 0.04 -0.03 2 1 0.12 -0.16 -0.03 -0.19 -0.16 -0.23 0.15 0.15 0.20 3 1 0.28 0.15 0.27 0.12 0.20 -0.02 -0.06 -0.11 0.03 4 1 -0.10 -0.25 -0.26 0.22 0.18 0.04 -0.11 -0.05 0.03 5 6 -0.07 0.07 0.01 0.03 0.01 0.08 0.04 0.04 0.03 6 1 -0.15 -0.28 0.27 -0.19 -0.12 -0.02 -0.12 -0.06 -0.03 7 1 0.16 -0.12 -0.02 0.15 0.18 -0.22 0.16 0.16 -0.21 8 1 0.25 0.10 -0.26 -0.17 -0.22 0.04 -0.06 -0.12 -0.03 9 6 -0.04 0.04 -0.02 0.02 -0.03 0.08 0.07 0.07 0.00 10 1 0.04 -0.09 0.03 -0.15 0.22 0.00 -0.27 0.13 0.27 11 1 0.09 -0.04 0.03 -0.22 0.16 0.01 0.12 -0.26 -0.27 12 1 -0.13 0.14 0.18 0.19 -0.18 -0.25 -0.14 -0.15 -0.01 13 6 -0.04 0.04 0.04 -0.02 0.02 0.07 0.07 0.07 0.00 14 1 -0.17 0.17 -0.23 -0.15 0.15 -0.21 -0.14 -0.14 -0.01 15 1 0.07 -0.13 -0.03 0.15 -0.20 0.02 -0.26 0.12 -0.27 16 1 0.13 -0.07 -0.03 0.19 -0.13 0.01 0.13 -0.27 0.27 17 15 0.07 -0.07 -0.01 -0.01 0.01 -0.09 -0.07 -0.07 0.00 22 23 24 T2 T2 T2 Frequencies -- 1361.7408 1361.7408 1361.7408 Red. masses -- 1.2054 1.2054 1.2054 Frc consts -- 1.3170 1.3170 1.3170 IR Inten -- 21.0366 21.0366 21.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.05 0.05 0.05 0.04 0.04 0.04 2 1 0.04 0.01 0.05 -0.15 -0.14 -0.34 -0.10 -0.11 -0.24 3 1 0.05 0.01 0.04 -0.34 -0.16 -0.14 -0.25 -0.10 -0.12 4 1 0.03 0.05 0.01 -0.16 -0.34 -0.14 -0.09 -0.25 -0.12 5 6 0.01 0.01 -0.01 0.06 0.06 -0.05 -0.03 -0.03 0.04 6 1 -0.02 -0.07 0.04 -0.16 -0.35 0.14 0.09 0.23 -0.11 7 1 -0.02 -0.05 0.07 -0.15 -0.15 0.35 0.10 0.09 -0.22 8 1 -0.08 -0.04 0.02 -0.35 -0.16 0.14 0.22 0.08 -0.11 9 6 -0.04 0.04 0.04 0.01 0.00 0.00 -0.05 0.05 0.05 10 1 0.27 -0.13 -0.11 -0.02 0.00 0.02 0.32 -0.13 -0.15 11 1 0.13 -0.27 -0.11 -0.02 0.02 0.00 0.13 -0.32 -0.15 12 1 0.12 -0.12 -0.27 -0.03 -0.01 0.02 0.14 -0.14 -0.32 13 6 -0.06 0.06 -0.06 0.00 0.00 0.00 0.02 -0.02 0.03 14 1 0.17 -0.17 0.40 -0.02 -0.01 -0.01 -0.07 0.07 -0.14 15 1 0.39 -0.18 0.17 0.00 0.00 -0.01 -0.15 0.05 -0.08 16 1 0.18 -0.39 0.17 -0.01 0.01 0.01 -0.05 0.15 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1388.9061 1454.1756 1454.1756 Red. masses -- 1.1844 1.0489 1.0489 Frc consts -- 1.3462 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 0.01 -0.02 0.01 0.02 0.01 -0.03 2 1 -0.11 -0.11 -0.24 -0.17 0.19 0.04 -0.11 -0.04 -0.20 3 1 -0.24 -0.11 -0.11 0.08 0.17 -0.11 0.12 -0.21 0.30 4 1 -0.11 -0.24 -0.11 -0.08 -0.12 -0.01 -0.25 0.08 0.31 5 6 -0.04 -0.04 0.04 0.01 -0.02 -0.01 0.02 0.01 0.03 6 1 0.11 0.24 -0.11 -0.08 -0.12 0.01 -0.25 0.08 -0.31 7 1 0.11 0.11 -0.24 -0.16 0.19 -0.04 -0.11 -0.04 0.20 8 1 0.24 0.11 -0.11 0.08 0.17 0.11 0.12 -0.21 -0.30 9 6 0.04 -0.04 -0.04 -0.01 0.02 -0.03 -0.02 -0.01 -0.01 10 1 -0.24 0.11 0.11 -0.08 -0.25 0.31 -0.12 0.08 0.01 11 1 -0.11 0.24 0.11 0.21 0.12 0.30 0.17 -0.08 0.11 12 1 -0.11 0.11 0.24 0.04 -0.11 -0.20 0.19 0.16 -0.04 13 6 -0.04 0.04 -0.04 -0.01 0.02 0.03 -0.02 -0.01 0.01 14 1 0.11 -0.11 0.24 0.04 -0.11 0.20 0.19 0.17 0.04 15 1 0.24 -0.11 0.11 -0.08 -0.25 -0.31 -0.12 0.08 0.00 16 1 0.11 -0.24 0.11 0.21 0.12 -0.30 0.17 -0.08 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.1756 1461.6446 1461.6446 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3130 1.3130 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 -0.02 2 1 0.26 -0.26 0.00 -0.25 0.25 0.00 -0.07 -0.07 -0.17 3 1 -0.14 -0.18 0.07 0.14 0.18 -0.07 0.08 -0.19 0.25 4 1 0.18 0.14 -0.08 -0.18 -0.14 0.07 -0.19 0.08 0.25 5 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.02 6 1 -0.18 -0.14 -0.07 0.18 0.14 0.07 0.19 -0.08 0.25 7 1 -0.26 0.26 0.00 0.25 -0.25 0.00 0.07 0.07 -0.17 8 1 0.14 0.18 0.08 -0.14 -0.18 -0.07 -0.08 0.19 0.25 9 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 0.02 10 1 0.14 -0.18 0.08 0.14 -0.18 0.07 0.08 0.19 -0.25 11 1 -0.18 0.14 -0.07 -0.18 0.14 -0.07 -0.19 -0.08 -0.25 12 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 -0.07 0.07 0.17 13 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.02 14 1 0.26 0.26 0.00 0.25 0.25 0.00 0.07 -0.07 0.17 15 1 -0.14 0.18 0.07 -0.14 0.18 0.07 -0.08 -0.19 -0.25 16 1 0.18 -0.14 -0.07 0.18 -0.14 -0.07 0.19 0.08 -0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.1259 1481.1259 1481.1259 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3455 1.3455 1.3455 IR Inten -- 25.5209 25.5209 25.5209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 2 1 0.31 -0.31 0.00 0.05 0.05 0.12 0.07 0.07 0.18 3 1 -0.18 -0.23 0.08 -0.08 0.13 -0.20 -0.07 0.18 -0.24 4 1 0.23 0.18 -0.08 0.13 -0.08 -0.20 0.18 -0.07 -0.24 5 6 -0.02 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 6 1 0.23 0.18 0.08 0.12 -0.07 0.17 -0.19 0.08 -0.26 7 1 0.31 -0.31 0.00 0.04 0.04 -0.10 -0.08 -0.07 0.19 8 1 -0.18 -0.23 -0.08 -0.07 0.11 0.17 0.08 -0.19 -0.26 9 6 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.02 10 1 -0.07 -0.12 0.18 -0.18 0.24 -0.09 0.09 0.18 -0.25 11 1 0.12 0.08 0.18 0.22 -0.19 0.07 -0.20 -0.07 -0.25 12 1 0.04 -0.04 -0.11 0.30 0.31 0.01 -0.09 0.06 0.18 13 6 0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 0.01 0.02 14 1 0.04 -0.05 0.11 0.31 0.30 0.01 0.06 -0.09 0.18 15 1 -0.07 -0.13 -0.19 -0.19 0.22 0.07 -0.07 -0.20 -0.25 16 1 0.12 0.08 -0.19 0.24 -0.18 -0.09 0.18 0.08 -0.24 17 15 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.0039 3064.0039 3064.0039 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7143 5.7143 5.7143 IR Inten -- 4.8835 4.8835 4.8835 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 -0.17 -0.17 0.17 -0.23 -0.23 0.23 0.02 0.02 -0.02 3 1 0.17 -0.17 -0.17 0.24 -0.23 -0.23 -0.01 0.01 0.01 4 1 -0.16 0.17 -0.17 -0.23 0.24 -0.23 0.02 -0.02 0.02 5 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 0.16 -0.16 -0.16 -0.24 0.24 0.24 -0.02 0.02 0.02 7 1 0.16 0.16 0.17 -0.23 -0.23 -0.24 -0.02 -0.02 -0.02 8 1 -0.16 0.16 -0.16 0.24 -0.24 0.24 0.02 -0.02 0.02 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 -0.14 -0.14 -0.14 0.00 0.00 0.00 0.26 0.25 0.25 11 1 0.14 0.14 -0.14 0.00 0.00 0.00 -0.25 -0.26 0.25 12 1 0.14 -0.14 0.15 0.00 0.00 0.00 -0.25 0.25 -0.25 13 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 14 1 -0.19 0.19 0.20 0.00 0.00 0.00 -0.21 0.21 0.22 15 1 0.19 0.19 -0.19 0.00 0.00 0.00 0.22 0.22 -0.22 16 1 -0.19 -0.19 -0.19 0.01 0.01 0.01 -0.22 -0.22 -0.22 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3066.1228 3157.3966 3157.3966 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7234 6.4951 6.4951 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 0.17 0.17 -0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 3 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 4 1 0.17 -0.17 0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 5 6 0.01 0.01 -0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 -0.17 0.17 0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 7 1 -0.17 -0.17 -0.17 0.01 -0.01 0.00 0.24 0.24 0.23 8 1 0.17 -0.17 0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 9 6 -0.01 0.01 0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 -0.17 -0.17 -0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 11 1 0.17 0.17 -0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 0.17 -0.17 0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 13 6 0.01 -0.01 0.01 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.17 0.17 0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 15 1 0.17 0.17 -0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 16 1 -0.17 -0.17 -0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.8920 3157.8920 3157.8920 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4852 6.4852 6.4852 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.03 0.00 2 1 -0.17 -0.17 0.17 0.24 0.23 -0.23 0.01 -0.01 0.00 3 1 -0.20 0.20 0.20 0.03 -0.04 -0.03 -0.20 0.20 0.21 4 1 -0.03 0.03 -0.04 -0.21 0.20 -0.20 -0.20 0.20 -0.21 5 6 0.03 -0.01 0.03 -0.01 -0.03 -0.04 -0.03 0.03 0.00 6 1 -0.03 0.03 0.04 -0.21 0.20 0.20 0.20 -0.20 -0.21 7 1 -0.17 -0.17 -0.17 0.24 0.23 0.23 -0.01 0.01 0.00 8 1 -0.20 0.20 -0.20 0.03 -0.04 0.03 0.20 -0.20 0.21 9 6 -0.03 0.01 -0.04 0.01 0.03 -0.03 -0.03 -0.03 0.00 10 1 0.20 0.21 0.20 -0.03 -0.03 -0.04 0.20 0.20 0.21 11 1 -0.04 -0.03 0.03 -0.20 -0.20 0.20 0.20 0.20 -0.21 12 1 0.23 -0.24 0.23 0.17 -0.17 0.17 -0.01 -0.01 0.00 13 6 -0.03 0.01 0.04 0.01 0.03 0.03 0.03 0.03 0.00 14 1 0.23 -0.24 -0.23 0.17 -0.17 -0.17 0.01 0.01 0.00 15 1 0.20 0.21 -0.20 -0.03 -0.03 0.04 -0.20 -0.20 0.21 16 1 -0.04 -0.03 -0.03 -0.20 -0.20 -0.20 -0.20 -0.20 -0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.8633 3159.8633 3159.8633 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4981 6.4981 6.4981 IR Inten -- 3.7240 3.7240 3.7240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.01 -0.03 0.02 0.02 0.02 -0.04 2 1 0.11 0.12 -0.11 0.13 0.12 -0.12 -0.24 -0.24 0.23 3 1 0.24 -0.25 -0.25 -0.09 0.09 0.10 -0.11 0.12 0.11 4 1 0.14 -0.14 0.15 -0.21 0.21 -0.21 0.14 -0.13 0.13 5 6 -0.04 0.02 -0.02 0.01 -0.04 -0.02 -0.02 -0.02 -0.04 6 1 0.15 -0.15 -0.16 -0.22 0.22 0.22 -0.11 0.11 0.10 7 1 0.09 0.11 0.10 0.15 0.14 0.14 0.23 0.23 0.23 8 1 0.24 -0.24 0.24 -0.08 0.08 -0.09 0.13 -0.13 0.13 9 6 -0.04 -0.01 -0.02 -0.02 -0.04 0.02 -0.02 0.02 -0.04 10 1 0.21 0.21 0.21 0.15 0.15 0.16 0.12 0.13 0.12 11 1 0.09 0.09 -0.10 0.24 0.24 -0.24 -0.13 -0.12 0.12 12 1 0.13 -0.13 0.13 -0.10 0.09 -0.09 0.24 -0.24 0.24 13 6 -0.04 -0.01 0.02 -0.02 -0.04 -0.02 0.02 -0.02 -0.04 14 1 0.14 -0.14 -0.14 -0.12 0.11 0.11 -0.23 0.23 0.22 15 1 0.22 0.22 -0.22 0.14 0.14 -0.15 -0.12 -0.13 0.12 16 1 0.08 0.09 0.09 0.25 0.25 0.25 0.12 0.11 0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.40094 545.40094 545.40094 X 0.11043 0.00000 0.99388 Y 0.99388 0.00000 -0.11043 Z 0.00000 1.00000 0.00000 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): 3.30902 3.30902 3.30902 Zero-point vibrational energy 401164.6 (Joules/Mol) 95.88064 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 229.08 279.30 279.30 279.30 320.76 (Kelvin) 320.76 389.71 389.71 389.71 884.11 1088.16 1088.16 1088.16 1184.83 1184.83 1184.83 1400.25 1400.25 1457.74 1457.74 1457.74 1959.24 1959.24 1959.24 1998.32 2092.23 2092.23 2092.23 2102.98 2102.98 2131.01 2131.01 2131.01 4408.41 4408.41 4408.41 4411.46 4542.78 4542.78 4543.50 4543.50 4543.50 4546.33 4546.33 4546.33 Zero-point correction= 0.152796 (Hartree/Particle) Thermal correction to Energy= 0.161300 Thermal correction to Enthalpy= 0.162244 Thermal correction to Gibbs Free Energy= 0.123640 Sum of electronic and zero-point Energies= -500.674235 Sum of electronic and thermal Energies= -500.665730 Sum of electronic and thermal Enthalpies= -500.664786 Sum of electronic and thermal Free Energies= -500.703390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.217 30.258 81.249 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.440 24.297 20.162 Vibration 1 0.621 1.892 2.559 Vibration 2 0.635 1.848 2.188 Vibration 3 0.635 1.848 2.188 Vibration 4 0.635 1.848 2.188 Vibration 5 0.649 1.806 1.935 Vibration 6 0.649 1.806 1.935 Vibration 7 0.675 1.727 1.591 Vibration 8 0.675 1.727 1.591 Vibration 9 0.675 1.727 1.591 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.134758D-56 -56.870445 -130.949039 Total V=0 0.257317D+14 13.410469 30.878746 Vib (Bot) 0.328333D-68 -68.483686 -157.689514 Vib (Bot) 1 0.127005D+01 0.103819 0.239053 Vib (Bot) 2 0.102944D+01 0.012600 0.029013 Vib (Bot) 3 0.102944D+01 0.012600 0.029013 Vib (Bot) 4 0.102944D+01 0.012600 0.029013 Vib (Bot) 5 0.886161D+00 -0.052487 -0.120857 Vib (Bot) 6 0.886161D+00 -0.052487 -0.120857 Vib (Bot) 7 0.713201D+00 -0.146788 -0.337992 Vib (Bot) 8 0.713201D+00 -0.146788 -0.337992 Vib (Bot) 9 0.713201D+00 -0.146788 -0.337992 Vib (Bot) 10 0.239370D+00 -0.620931 -1.429747 Vib (V=0) 0.626943D+02 1.797228 4.138271 Vib (V=0) 1 0.186492D+01 0.270661 0.623220 Vib (V=0) 2 0.164444D+01 0.216018 0.497400 Vib (V=0) 3 0.164444D+01 0.216018 0.497400 Vib (V=0) 4 0.164444D+01 0.216018 0.497400 Vib (V=0) 5 0.151749D+01 0.181125 0.417056 Vib (V=0) 6 0.151749D+01 0.181125 0.417056 Vib (V=0) 7 0.137101D+01 0.137040 0.315546 Vib (V=0) 8 0.137101D+01 0.137040 0.315546 Vib (V=0) 9 0.137101D+01 0.137040 0.315546 Vib (V=0) 10 0.105434D+01 0.022983 0.052919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120154D+05 4.079739 9.393946 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032994 -0.000032994 -0.000032994 2 1 0.000018281 0.000018281 -0.000005686 3 1 -0.000005686 0.000018281 0.000018281 4 1 0.000018281 -0.000005686 0.000018281 5 6 0.000032994 0.000032994 -0.000032994 6 1 -0.000018281 0.000005686 0.000018281 7 1 -0.000018281 -0.000018281 -0.000005686 8 1 0.000005686 -0.000018281 0.000018281 9 6 -0.000032994 0.000032994 0.000032994 10 1 -0.000005686 -0.000018281 -0.000018281 11 1 0.000018281 0.000005686 -0.000018281 12 1 0.000018281 -0.000018281 0.000005686 13 6 0.000032994 -0.000032994 0.000032994 14 1 -0.000018281 0.000018281 0.000005686 15 1 0.000005686 0.000018281 -0.000018281 16 1 -0.000018281 -0.000005686 -0.000018281 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032994 RMS 0.000020519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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= 51 NE2= 17960576 trying DSYEV. Eigenvalues --- 0.00097 0.00150 0.00150 0.00150 0.00423 Eigenvalues --- 0.00423 0.00723 0.00723 0.00723 0.03882 Eigenvalues --- 0.03882 0.03882 0.03921 0.05246 0.05246 Eigenvalues --- 0.05246 0.06197 0.06197 0.09890 0.09890 Eigenvalues --- 0.09890 0.10176 0.10176 0.10176 0.11145 Eigenvalues --- 0.11145 0.16002 0.16002 0.16002 0.20349 Eigenvalues --- 0.35793 0.35793 0.35793 0.56695 0.65026 Eigenvalues --- 0.65026 0.65026 0.72737 0.72737 0.72737 Eigenvalues --- 0.83552 0.83552 0.83552 0.86531 0.86531 Angle between quadratic step and forces= 51.32 degrees. ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98176 -0.00003 0.00000 -0.00003 -0.00003 1.98172 Y1 1.98176 -0.00003 0.00000 -0.00003 -0.00003 1.98172 Z1 1.98176 -0.00003 0.00000 -0.00003 -0.00003 1.98172 X2 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 Y2 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 Z2 0.80238 -0.00001 0.00000 0.00007 0.00007 0.80245 X3 0.80238 -0.00001 0.00000 0.00007 0.00007 0.80245 Y3 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 Z3 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 X4 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 Y4 0.80238 -0.00001 0.00000 0.00007 0.00007 0.80245 Z4 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 X5 -1.98176 0.00003 0.00000 0.00003 0.00003 -1.98172 Y5 -1.98176 0.00003 0.00000 0.00003 0.00003 -1.98172 Z5 1.98176 -0.00003 0.00000 -0.00003 -0.00003 1.98172 X6 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 Y6 -0.80238 0.00001 0.00000 -0.00007 -0.00007 -0.80245 Z6 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 X7 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 Y7 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 Z7 0.80238 -0.00001 0.00000 0.00007 0.00007 0.80245 X8 -0.80238 0.00001 0.00000 -0.00007 -0.00007 -0.80245 Y8 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 Z8 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 X9 1.98176 -0.00003 0.00000 -0.00003 -0.00003 1.98172 Y9 -1.98176 0.00003 0.00000 0.00003 0.00003 -1.98172 Z9 -1.98176 0.00003 0.00000 0.00003 0.00003 -1.98172 X10 0.80238 -0.00001 0.00000 0.00007 0.00007 0.80245 Y10 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 Z10 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 X11 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 Y11 -0.80238 0.00001 0.00000 -0.00007 -0.00007 -0.80245 Z11 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 X12 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 Y12 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 Z12 -0.80238 0.00001 0.00000 -0.00007 -0.00007 -0.80245 X13 -1.98176 0.00003 0.00000 0.00003 0.00003 -1.98172 Y13 1.98176 -0.00003 0.00000 -0.00003 -0.00003 1.98172 Z13 -1.98176 0.00003 0.00000 0.00003 0.00003 -1.98172 X14 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 Y14 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 Z14 -0.80238 0.00001 0.00000 -0.00007 -0.00007 -0.80245 X15 -0.80238 0.00001 0.00000 -0.00007 -0.00007 -0.80245 Y15 3.18116 0.00002 0.00000 0.00008 0.00008 3.18125 Z15 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 X16 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 Y16 0.80238 -0.00001 0.00000 0.00007 0.00007 0.80245 Z16 -3.18116 -0.00002 0.00000 -0.00008 -0.00008 -3.18125 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.245382D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Feb 15 22:27:05 2015.