Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mss3117\Chemistry Year 2\Comp Labs\Inorganic Comp Labs Default route: MaxDisk=10GB ----------------------------------------------------------------- # 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; ----------------- Frequency of PMe4 ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04885 1.04885 1.04885 H 0.42485 1.68367 1.68367 H 1.68367 0.42485 1.68367 H 1.68367 1.68367 0.42485 C -1.04885 -1.04885 1.04885 H -1.68367 -1.68367 0.42485 H -0.42485 -1.68367 1.68367 H -1.68367 -0.42485 1.68367 C 1.04885 -1.04885 -1.04885 H 0.42485 -1.68367 -1.68367 H 1.68367 -0.42485 -1.68367 H 1.68367 -1.68367 -0.42485 C -1.04885 1.04885 -1.04885 H -1.68367 1.68367 -0.42485 H -0.42485 1.68367 -1.68367 H -1.68367 0.42485 -1.68367 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 1.048853 1.048853 1.048853 2 1 0 0.424847 1.683674 1.683674 3 1 0 1.683674 0.424847 1.683674 4 1 0 1.683674 1.683674 0.424847 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683674 -1.683674 0.424847 7 1 0 -0.424847 -1.683674 1.683674 8 1 0 -1.683674 -0.424847 1.683674 9 6 0 1.048853 -1.048853 -1.048853 10 1 0 0.424847 -1.683674 -1.683674 11 1 0 1.683674 -0.424847 -1.683674 12 1 0 1.683674 -1.683674 -0.424847 13 6 0 -1.048853 1.048853 -1.048853 14 1 0 -1.683674 1.683674 -0.424847 15 1 0 -0.424847 1.683674 -1.683674 16 1 0 -1.683674 0.424847 -1.683674 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093334 0.000000 3 H 1.093334 1.780250 0.000000 4 H 1.093334 1.780250 1.780250 0.000000 5 C 2.966604 3.168832 3.168832 3.914434 0.000000 6 H 3.914434 4.167678 4.167678 4.762149 1.093334 7 H 3.168832 3.472897 2.981899 4.167678 1.093334 8 H 3.168832 2.981899 3.472897 4.167678 1.093334 9 C 2.966604 3.914434 3.168832 3.168832 2.966604 10 H 3.914434 4.762149 4.167678 4.167678 3.168832 11 H 3.168832 4.167678 3.472897 2.981899 3.914434 12 H 3.168832 4.167678 2.981899 3.472897 3.168832 13 C 2.966604 3.168832 3.914434 3.168832 2.966604 14 H 3.168832 2.981899 4.167678 3.472897 3.168832 15 H 3.168832 3.472897 4.167678 2.981899 3.914434 16 H 3.914434 4.167678 4.762149 4.167678 3.168832 17 P 1.816667 2.418680 2.418680 2.418680 1.816667 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780250 0.000000 9 C 3.168832 3.168832 3.914434 0.000000 10 H 2.981899 3.472897 4.167678 1.093334 0.000000 11 H 4.167678 4.167678 4.762149 1.093334 1.780250 12 H 3.472897 2.981899 4.167678 1.093334 1.780250 13 C 3.168832 3.914434 3.168832 2.966604 3.168832 14 H 3.472897 4.167678 2.981899 3.914434 4.167678 15 H 4.167678 4.762149 4.167678 3.168832 3.472897 16 H 2.981899 4.167678 3.472897 3.168832 2.981899 17 P 2.418680 2.418680 2.418680 1.816667 2.418680 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168832 3.914434 0.000000 14 H 4.167678 4.762149 1.093334 0.000000 15 H 2.981899 4.167678 1.093334 1.780250 0.000000 16 H 3.472897 4.167678 1.093334 1.780250 1.780250 17 P 2.418680 2.418680 1.816667 2.418680 2.418680 16 17 16 H 0.000000 17 P 2.418680 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 1.048853 1.048853 1.048853 2 1 0 0.424847 1.683674 1.683674 3 1 0 1.683674 0.424847 1.683674 4 1 0 1.683674 1.683674 0.424847 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683674 -1.683674 0.424847 7 1 0 -0.424847 -1.683674 1.683674 8 1 0 -1.683674 -0.424847 1.683674 9 6 0 1.048853 -1.048853 -1.048853 10 1 0 0.424847 -1.683674 -1.683674 11 1 0 1.683674 -0.424847 -1.683674 12 1 0 1.683674 -1.683674 -0.424847 13 6 0 -1.048853 1.048853 -1.048853 14 1 0 -1.683674 1.683674 -0.424847 15 1 0 -0.424847 1.683674 -1.683674 16 1 0 -1.683674 0.424847 -1.683674 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079913 3.3079913 3.3079913 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 262.6438298495 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030213 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 0.10537923D+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= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.25D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.92D-06 4.82D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.98D-09 2.53D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.00D-11 1.79D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.39D-13 8.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10151 -0.05118 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19717 0.19717 0.19717 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46745 0.46745 0.46745 0.47400 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57683 0.57683 0.57683 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71108 0.71606 0.71606 0.71606 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81601 0.81601 0.81601 1.09558 Alpha virt. eigenvalues -- 1.09558 1.09558 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23849 1.30713 1.30713 1.50563 1.50563 Alpha virt. eigenvalues -- 1.50563 1.75088 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93271 1.93271 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14671 2.14671 2.14671 Alpha virt. eigenvalues -- 2.19085 2.19085 2.19085 2.19387 2.19387 Alpha virt. eigenvalues -- 2.41972 2.47516 2.47516 2.47516 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95809 3.00638 3.00638 Alpha virt. eigenvalues -- 3.00638 3.22455 3.22455 3.22455 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25158 3.25158 3.25158 3.34963 Alpha virt. eigenvalues -- 4.26246 4.27334 4.27334 4.27334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135745 0.377503 0.377503 0.377503 -0.032236 0.001666 2 H 0.377503 0.484070 -0.016369 -0.016369 -0.001792 0.000006 3 H 0.377503 -0.016369 0.484070 -0.016369 -0.001792 0.000006 4 H 0.377503 -0.016369 -0.016369 0.484070 0.001666 -0.000029 5 C -0.032236 -0.001792 -0.001792 0.001666 5.135745 0.377503 6 H 0.001666 0.000006 0.000006 -0.000029 0.377503 0.484070 7 H -0.001792 -0.000137 0.000784 0.000006 0.377503 -0.016369 8 H -0.001792 0.000784 -0.000137 0.000006 0.377503 -0.016369 9 C -0.032236 0.001666 -0.001792 -0.001792 -0.032236 -0.001792 10 H 0.001666 -0.000029 0.000006 0.000006 -0.001792 0.000784 11 H -0.001792 0.000006 -0.000137 0.000784 0.001666 0.000006 12 H -0.001792 0.000006 0.000784 -0.000137 -0.001792 -0.000137 13 C -0.032236 -0.001792 0.001666 -0.001792 -0.032236 -0.001792 14 H -0.001792 0.000784 0.000006 -0.000137 -0.001792 -0.000137 15 H -0.001792 -0.000137 0.000006 0.000784 0.001666 0.000006 16 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 0.000784 17 P 0.345233 -0.021427 -0.021427 -0.021427 0.345233 -0.021427 7 8 9 10 11 12 1 C -0.001792 -0.001792 -0.032236 0.001666 -0.001792 -0.001792 2 H -0.000137 0.000784 0.001666 -0.000029 0.000006 0.000006 3 H 0.000784 -0.000137 -0.001792 0.000006 -0.000137 0.000784 4 H 0.000006 0.000006 -0.001792 0.000006 0.000784 -0.000137 5 C 0.377503 0.377503 -0.032236 -0.001792 0.001666 -0.001792 6 H -0.016369 -0.016369 -0.001792 0.000784 0.000006 -0.000137 7 H 0.484070 -0.016369 -0.001792 -0.000137 0.000006 0.000784 8 H -0.016369 0.484070 0.001666 0.000006 -0.000029 0.000006 9 C -0.001792 0.001666 5.135745 0.377503 0.377503 0.377503 10 H -0.000137 0.000006 0.377503 0.484070 -0.016369 -0.016369 11 H 0.000006 -0.000029 0.377503 -0.016369 0.484070 -0.016369 12 H 0.000784 0.000006 0.377503 -0.016369 -0.016369 0.484070 13 C 0.001666 -0.001792 -0.032236 -0.001792 -0.001792 0.001666 14 H 0.000006 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H -0.000029 0.000006 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 -0.000137 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021427 -0.021427 0.345233 -0.021427 -0.021427 -0.021427 13 14 15 16 17 1 C -0.032236 -0.001792 -0.001792 0.001666 0.345233 2 H -0.001792 0.000784 -0.000137 0.000006 -0.021427 3 H 0.001666 0.000006 0.000006 -0.000029 -0.021427 4 H -0.001792 -0.000137 0.000784 0.000006 -0.021427 5 C -0.032236 -0.001792 0.001666 -0.001792 0.345233 6 H -0.001792 -0.000137 0.000006 0.000784 -0.021427 7 H 0.001666 0.000006 -0.000029 0.000006 -0.021427 8 H -0.001792 0.000784 0.000006 -0.000137 -0.021427 9 C -0.032236 0.001666 -0.001792 -0.001792 0.345233 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021427 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021427 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021427 13 C 5.135745 0.377503 0.377503 0.377503 0.345233 14 H 0.377503 0.484070 -0.016369 -0.016369 -0.021427 15 H 0.377503 -0.016369 0.484070 -0.016369 -0.021427 16 H 0.377503 -0.016369 -0.016369 0.484070 -0.021427 17 P 0.345233 -0.021427 -0.021427 -0.021427 13.150780 Mulliken charges: 1 1 C -0.511025 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.511025 6 H 0.193224 7 H 0.193224 8 H 0.193224 9 C -0.511025 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.511025 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068647 5 C 0.068647 9 C 0.068647 13 C 0.068647 17 P 0.725413 APT charges: 1 1 C -0.269509 2 H 0.068787 3 H 0.068787 4 H 0.068787 5 C -0.269509 6 H 0.068787 7 H 0.068787 8 H 0.068787 9 C -0.269509 10 H 0.068787 11 H 0.068787 12 H 0.068787 13 C -0.269509 14 H 0.068787 15 H 0.068787 16 H 0.068787 17 P 1.252593 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063148 5 C -0.063148 9 C -0.063148 13 C -0.063148 17 P 1.252593 Electronic spatial extent (au): = 603.2685 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= -31.2618 YY= -31.2618 ZZ= -31.2618 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= 1.9923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9107 YYYY= -246.9107 ZZZZ= -246.9107 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4088 XXZZ= -74.4088 YYZZ= -74.4088 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626438298495D+02 E-N=-1.693503368909D+03 KE= 4.978518560008D+02 Symmetry A KE= 2.853337271769D+02 Symmetry B1 KE= 7.083937627463D+01 Symmetry B2 KE= 7.083937627463D+01 Symmetry B3 KE= 7.083937627463D+01 Exact polarizability: 60.536 0.000 60.536 0.000 0.000 60.536 Approx polarizability: 83.312 0.000 83.312 0.000 0.000 83.312 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0023 0.0026 26.3157 26.3157 26.3157 Low frequencies --- 160.9744 195.4740 195.4740 Diagonal vibrational polarizability: 3.5280048 3.5280048 3.5280048 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 -- 160.9744 195.4740 195.4740 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0231 0.0231 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 2 1 0.00 -0.20 0.20 -0.03 -0.21 0.21 -0.03 0.22 -0.22 3 1 0.20 0.00 -0.20 0.18 0.00 -0.18 -0.22 0.03 0.22 4 1 -0.20 0.20 0.00 -0.21 0.21 0.03 0.20 -0.20 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 6 1 0.20 -0.20 0.00 -0.22 0.22 -0.03 -0.17 0.17 0.00 7 1 0.00 0.20 0.20 -0.03 -0.22 -0.22 0.03 -0.20 -0.20 8 1 -0.20 0.00 -0.20 0.19 0.00 0.19 0.20 -0.03 0.20 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 10 1 0.00 0.20 -0.20 0.03 -0.20 0.20 0.03 0.22 -0.21 11 1 0.20 0.00 0.20 -0.17 0.00 -0.17 0.22 0.03 0.21 12 1 -0.20 -0.20 0.00 0.20 0.20 0.03 -0.19 -0.19 0.00 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 14 1 0.20 0.20 0.00 0.22 0.21 -0.03 0.18 0.18 0.00 15 1 0.00 -0.20 -0.20 0.03 -0.21 -0.22 -0.03 -0.21 -0.21 16 1 -0.20 0.00 0.20 -0.19 0.00 0.19 -0.21 -0.03 0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 195.4740 223.1410 223.1410 Red. masses -- 1.0255 2.3419 2.3419 Frc consts -- 0.0231 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.18 -0.18 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.20 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.20 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.08 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.08 0.25 7 1 0.00 0.19 0.19 -0.29 0.00 0.00 0.00 0.17 0.17 8 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 9 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 10 1 0.00 -0.19 0.19 0.29 0.00 0.00 0.00 0.17 -0.17 11 1 -0.22 0.03 -0.22 0.15 0.15 0.15 -0.09 0.25 -0.09 12 1 0.22 0.22 -0.03 0.15 0.15 0.15 0.09 0.08 -0.25 13 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.08 -0.25 15 1 0.00 -0.18 -0.18 -0.29 0.00 0.00 0.00 -0.17 -0.17 16 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.1251 271.1251 271.1251 Red. masses -- 2.4780 2.4780 2.4780 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7695 1.7695 1.7695 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.25 0.00 0.00 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.05 -0.04 -0.14 -0.31 0.05 4 1 0.06 -0.20 -0.19 0.14 -0.05 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 7 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 8 1 0.06 -0.19 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 9 6 0.05 0.10 0.10 -0.14 0.03 0.04 0.00 -0.11 0.11 10 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 11 1 0.06 0.19 0.20 -0.14 -0.04 -0.04 0.14 -0.31 0.04 12 1 0.06 0.20 0.19 -0.14 -0.04 -0.03 -0.14 -0.04 0.31 13 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 14 1 0.06 0.20 -0.19 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 15 1 0.25 0.01 0.00 0.00 -0.18 -0.18 -0.27 0.10 -0.10 16 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.0620 755.9263 755.9263 Red. masses -- 3.9113 3.5928 3.5928 Frc consts -- 0.8690 1.2096 1.2096 IR Inten -- 0.0000 4.2827 4.2827 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 -0.08 -0.08 0.19 0.17 0.17 2 1 0.14 0.14 0.14 -0.26 -0.20 -0.20 0.11 0.13 0.13 3 1 0.14 0.14 0.14 -0.05 0.04 0.06 0.19 0.22 0.23 4 1 0.14 0.14 0.14 -0.05 0.06 0.04 0.18 0.22 0.21 5 6 -0.15 -0.15 0.15 -0.07 -0.13 0.11 0.02 0.00 -0.07 6 1 -0.14 -0.14 0.14 -0.14 -0.03 0.07 -0.12 -0.08 0.17 7 1 -0.14 -0.14 0.14 -0.27 -0.20 0.24 0.08 0.13 0.00 8 1 -0.14 -0.14 0.14 -0.05 0.03 -0.02 0.18 0.19 -0.09 9 6 0.15 -0.15 -0.15 -0.12 0.16 0.16 -0.15 0.10 0.10 10 1 0.14 -0.14 -0.14 -0.28 0.24 0.24 0.05 0.01 0.01 11 1 0.14 -0.14 -0.14 -0.14 0.08 0.07 -0.13 0.20 0.22 12 1 0.14 -0.14 -0.14 -0.14 0.07 0.08 -0.13 0.22 0.20 13 6 -0.15 0.15 -0.15 -0.07 0.11 -0.13 0.02 -0.07 0.00 14 1 -0.14 0.14 -0.14 -0.05 -0.02 0.03 0.18 -0.09 0.18 15 1 -0.14 0.14 -0.14 -0.27 0.24 -0.20 0.08 0.00 0.13 16 1 -0.14 0.14 -0.14 -0.14 0.07 -0.03 -0.13 0.17 -0.09 17 15 0.00 0.00 0.00 0.17 -0.04 -0.03 -0.05 -0.12 -0.12 13 14 15 T2 T1 T1 Frequencies -- 755.9263 823.8519 823.8519 Red. masses -- 3.5928 1.1711 1.1711 Frc consts -- 1.2096 0.4683 0.4683 IR Inten -- 4.2827 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.03 -0.04 0.01 0.05 -0.01 -0.04 2 1 0.00 -0.06 0.07 -0.19 -0.06 -0.18 -0.28 -0.22 -0.15 3 1 -0.15 -0.18 -0.09 0.13 0.24 0.18 -0.08 0.05 0.14 4 1 0.16 0.10 0.19 -0.13 0.06 -0.05 0.08 0.22 0.24 5 6 -0.18 -0.14 0.14 -0.05 0.04 -0.01 0.03 0.01 0.04 6 1 -0.17 -0.23 0.22 0.08 -0.14 0.05 0.13 0.18 -0.24 7 1 -0.03 -0.07 0.07 0.28 0.15 -0.22 -0.19 -0.18 0.06 8 1 -0.16 -0.21 0.23 -0.08 -0.24 0.22 -0.13 -0.05 -0.06 9 6 0.00 0.04 -0.03 -0.03 -0.04 0.01 -0.05 -0.01 -0.04 10 1 0.00 -0.06 0.07 0.19 -0.06 -0.18 0.28 -0.22 -0.15 11 1 0.15 -0.18 -0.09 -0.13 0.24 0.18 0.08 0.05 0.14 12 1 -0.16 0.10 0.19 0.12 0.06 -0.05 -0.08 0.22 0.24 13 6 0.18 -0.14 0.14 0.05 0.04 -0.01 -0.03 0.01 0.04 14 1 0.17 -0.23 0.22 -0.08 -0.14 0.05 -0.13 0.18 -0.24 15 1 0.03 -0.07 0.07 -0.28 0.15 -0.22 0.19 -0.18 0.06 16 1 0.16 -0.21 0.23 0.08 -0.24 0.22 0.12 -0.05 -0.06 17 15 0.00 0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.8519 973.3997 973.3997 Red. masses -- 1.1711 1.2986 1.2986 Frc consts -- 0.4683 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 0.00 -0.04 0.04 0.00 0.06 -0.06 -0.07 0.03 0.03 2 1 0.00 0.11 -0.11 0.00 -0.10 0.10 0.26 0.19 0.19 3 1 0.21 0.24 0.11 -0.22 -0.23 -0.12 -0.01 -0.13 -0.18 4 1 -0.21 -0.11 -0.24 0.22 0.12 0.23 -0.01 -0.18 -0.13 5 6 0.00 -0.04 -0.04 0.00 -0.06 -0.06 0.07 -0.03 0.03 6 1 -0.21 -0.11 0.24 -0.22 -0.12 0.23 0.01 0.18 -0.13 7 1 0.00 0.11 0.11 0.00 0.10 0.10 -0.26 -0.19 0.19 8 1 0.21 0.24 -0.11 0.22 0.23 -0.12 0.01 0.13 -0.18 9 6 0.00 0.04 -0.04 0.00 -0.06 0.06 -0.07 -0.03 -0.03 10 1 0.00 -0.11 0.11 0.00 0.10 -0.10 0.26 -0.19 -0.19 11 1 0.21 -0.24 -0.11 -0.22 0.23 0.12 -0.01 0.13 0.18 12 1 -0.21 0.11 0.24 0.22 -0.12 -0.23 -0.01 0.18 0.13 13 6 0.00 0.04 0.04 0.00 0.06 0.06 0.07 0.03 -0.03 14 1 -0.21 0.11 -0.24 -0.22 0.12 -0.23 0.01 -0.18 0.13 15 1 0.00 -0.11 -0.11 0.00 -0.10 -0.10 -0.26 0.19 -0.19 16 1 0.21 -0.24 0.11 0.22 -0.23 0.12 0.01 -0.13 0.18 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 -- 1013.2553 1013.2553 1013.2553 Red. masses -- 1.5924 1.5924 1.5924 Frc consts -- 0.9632 0.9632 0.9632 IR Inten -- 77.7278 77.7278 77.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 0.08 -0.03 -0.02 -0.03 0.04 0.04 2 1 0.01 0.15 -0.13 -0.24 -0.17 -0.18 0.19 0.14 0.14 3 1 0.27 0.26 0.12 0.02 0.16 0.22 0.03 -0.05 -0.10 4 1 -0.27 -0.13 -0.27 0.00 0.21 0.14 0.03 -0.10 -0.05 5 6 0.03 -0.04 0.04 0.08 -0.03 0.02 0.00 0.07 0.07 6 1 -0.03 0.10 -0.05 -0.01 0.21 -0.13 0.27 0.14 -0.28 7 1 -0.20 -0.15 0.15 -0.24 -0.17 0.18 -0.01 -0.15 -0.13 8 1 -0.03 0.05 -0.10 0.02 0.16 -0.22 -0.27 -0.26 0.11 9 6 0.00 -0.07 0.07 0.08 0.02 0.02 0.04 0.04 0.04 10 1 0.01 0.13 -0.15 -0.22 0.16 0.15 -0.22 0.16 0.16 11 1 -0.27 0.27 0.13 0.00 -0.13 -0.20 -0.03 -0.07 -0.12 12 1 0.27 -0.12 -0.26 0.02 -0.21 -0.15 -0.03 -0.13 -0.07 13 6 -0.04 -0.04 0.04 0.08 0.02 -0.03 0.00 0.07 0.07 14 1 0.03 0.12 -0.06 0.03 -0.21 0.16 -0.27 0.11 -0.26 15 1 0.22 -0.16 0.16 -0.22 0.17 -0.15 -0.01 -0.13 -0.15 16 1 0.03 0.07 -0.12 -0.01 -0.13 0.20 0.27 -0.28 0.14 17 15 0.00 0.07 -0.07 -0.09 0.01 0.00 -0.01 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9292 1361.9292 1361.9292 Red. masses -- 1.2053 1.2053 1.2053 Frc consts -- 1.3172 1.3172 1.3172 IR Inten -- 20.9530 20.9530 20.9530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.06 -0.06 -0.04 -0.03 -0.03 2 1 0.00 -0.02 0.02 0.37 0.16 0.16 0.20 0.09 0.09 3 1 -0.01 0.00 0.01 0.15 0.37 0.17 0.10 0.21 0.08 4 1 0.01 -0.01 -0.01 0.15 0.17 0.37 0.10 0.08 0.21 5 6 0.05 0.06 -0.06 0.00 -0.01 0.00 -0.04 -0.04 0.04 6 1 -0.14 -0.16 0.35 0.00 0.02 -0.03 0.11 0.09 -0.24 7 1 -0.35 -0.15 0.15 0.02 0.03 0.01 0.23 0.10 -0.11 8 1 -0.14 -0.35 0.16 0.02 0.02 0.00 0.11 0.24 -0.09 9 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.05 0.04 0.04 10 1 -0.01 -0.02 0.02 -0.32 0.14 0.14 0.27 -0.12 -0.12 11 1 0.01 0.01 0.01 -0.13 0.32 0.15 0.13 -0.28 -0.11 12 1 -0.01 -0.01 0.00 -0.13 0.15 0.32 0.13 -0.11 -0.28 13 6 -0.05 0.05 -0.06 0.00 0.00 -0.01 -0.04 0.04 -0.04 14 1 0.14 -0.16 0.34 0.02 0.00 0.02 0.12 -0.10 0.25 15 1 0.34 -0.15 0.15 0.02 0.01 0.03 0.25 -0.11 0.11 16 1 0.14 -0.34 0.16 0.00 -0.03 0.02 0.12 -0.25 0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0959 1454.2910 1454.2910 Red. masses -- 1.1843 1.0489 1.0489 Frc consts -- 1.3464 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.03 0.02 0.00 -0.02 0.00 0.02 2 1 -0.24 -0.11 -0.11 -0.17 -0.16 0.04 -0.11 0.11 -0.20 3 1 -0.11 -0.24 -0.11 0.23 0.14 -0.12 0.22 -0.03 -0.24 4 1 -0.11 -0.11 -0.24 0.29 -0.27 0.03 0.13 -0.02 0.14 5 6 -0.04 -0.04 0.04 0.02 -0.02 0.00 -0.03 0.00 -0.02 6 1 0.11 0.11 -0.24 -0.22 0.24 -0.03 0.23 -0.12 -0.14 7 1 0.24 0.11 -0.11 0.11 0.19 0.11 -0.17 0.04 0.17 8 1 0.11 0.24 -0.11 -0.13 -0.14 -0.02 0.29 0.03 0.27 9 6 0.04 -0.04 -0.04 0.03 0.02 0.00 0.02 0.00 0.02 10 1 -0.24 0.11 0.11 0.17 -0.16 0.04 0.11 0.11 -0.19 11 1 -0.11 0.24 0.11 -0.23 0.14 -0.12 -0.21 -0.03 -0.24 12 1 -0.11 0.11 0.24 -0.29 -0.27 0.03 -0.13 -0.02 0.14 13 6 -0.04 0.04 -0.04 -0.02 -0.02 0.00 0.03 0.00 -0.02 14 1 0.11 -0.11 0.24 0.22 0.24 -0.03 -0.23 -0.12 -0.14 15 1 0.24 -0.11 0.11 -0.11 0.19 0.11 0.17 0.04 0.16 16 1 0.11 -0.24 0.11 0.13 -0.14 -0.02 -0.29 0.03 0.26 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 -- 1454.2910 1461.7530 1461.7530 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.02 -0.01 -0.01 2 1 0.00 0.26 -0.25 0.00 -0.26 0.25 0.17 0.07 0.07 3 1 0.07 -0.14 -0.18 -0.07 0.14 0.18 -0.25 -0.08 0.19 4 1 -0.08 0.18 0.14 0.07 -0.18 -0.14 -0.25 0.19 -0.08 5 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.01 -0.01 6 1 -0.08 0.18 -0.14 -0.07 0.18 -0.14 0.25 -0.19 -0.08 7 1 0.00 0.26 0.26 0.00 0.26 0.25 -0.17 -0.07 0.07 8 1 0.07 -0.14 0.18 0.07 -0.14 0.18 0.25 0.08 0.19 9 6 0.00 0.02 -0.02 0.00 -0.02 0.02 0.02 0.01 0.01 10 1 0.00 -0.26 0.26 0.00 0.26 -0.25 0.17 -0.07 -0.07 11 1 0.08 0.14 0.18 -0.07 -0.14 -0.18 -0.25 0.08 -0.19 12 1 -0.07 -0.18 -0.14 0.07 0.18 0.14 -0.25 -0.19 0.08 13 6 0.00 0.02 0.02 0.00 0.02 0.02 -0.02 -0.01 0.01 14 1 -0.07 -0.18 0.14 -0.07 -0.18 0.14 0.25 0.19 0.08 15 1 0.00 -0.26 -0.26 0.00 -0.26 -0.25 -0.17 0.07 -0.07 16 1 0.08 0.14 -0.18 0.07 0.14 -0.18 0.25 -0.08 -0.19 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 -- 1481.2180 1481.2180 1481.2180 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5281 25.5281 25.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.01 0.01 -0.02 0.01 0.01 2 1 0.00 -0.31 0.31 -0.12 -0.04 -0.06 -0.18 -0.07 -0.07 3 1 -0.08 0.18 0.23 0.20 0.08 -0.14 0.24 0.07 -0.18 4 1 0.08 -0.23 -0.18 0.20 -0.13 0.08 0.24 -0.18 0.07 5 6 -0.02 0.01 0.00 0.00 0.02 0.02 -0.02 0.01 -0.01 6 1 0.18 -0.13 -0.07 0.09 -0.24 0.18 0.24 -0.17 -0.09 7 1 -0.11 -0.05 0.04 -0.01 -0.31 -0.30 -0.18 -0.05 0.09 8 1 0.18 0.08 0.12 -0.07 0.19 -0.22 0.25 0.07 0.20 9 6 0.00 0.02 -0.02 0.02 0.00 0.00 -0.02 -0.01 -0.01 10 1 0.00 -0.31 0.31 0.10 -0.03 -0.05 -0.19 0.07 0.08 11 1 0.07 0.19 0.22 -0.17 0.07 -0.12 0.26 -0.08 0.20 12 1 -0.09 -0.23 -0.18 -0.17 -0.11 0.07 0.26 0.19 -0.08 13 6 0.02 0.01 0.00 0.00 0.02 0.02 -0.02 -0.01 0.01 14 1 -0.19 -0.13 -0.07 -0.06 -0.21 0.19 0.25 0.20 0.06 15 1 0.11 -0.05 0.04 -0.01 -0.30 -0.31 -0.18 0.09 -0.05 16 1 -0.18 0.08 0.12 0.10 0.18 -0.24 0.24 -0.09 -0.17 17 15 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.3058 3063.3058 3063.3058 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7117 5.7117 5.7117 IR Inten -- 4.8804 4.8804 4.8804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 2 1 0.18 -0.17 -0.17 -0.01 0.01 0.01 -0.23 0.23 0.23 3 1 -0.17 0.17 -0.17 0.01 -0.01 0.01 0.23 -0.24 0.23 4 1 -0.17 -0.17 0.17 0.00 0.01 -0.01 0.23 0.23 -0.24 5 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 6 1 -0.15 -0.15 -0.16 0.24 0.24 0.25 -0.01 -0.01 -0.01 7 1 0.16 -0.16 0.16 -0.24 0.24 -0.24 0.01 -0.01 0.01 8 1 -0.16 0.16 0.15 0.24 -0.25 -0.24 0.00 0.00 0.00 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 0.17 0.16 0.16 0.00 0.00 0.00 0.24 0.24 0.24 11 1 -0.16 -0.16 0.16 0.00 0.00 0.00 -0.24 -0.24 0.24 12 1 -0.16 0.16 -0.16 0.01 -0.01 0.01 -0.24 0.24 -0.24 13 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 14 1 -0.17 0.17 0.18 -0.23 0.23 0.23 0.00 0.00 0.00 15 1 0.18 0.18 -0.18 0.23 0.23 -0.23 0.00 0.00 0.00 16 1 -0.17 -0.18 -0.17 -0.23 -0.23 -0.23 0.00 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.4203 3156.5897 3156.5897 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7208 6.4918 6.4918 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 -0.17 0.17 0.17 0.00 0.01 -0.01 -0.23 0.24 0.24 3 1 0.17 -0.17 0.17 0.21 -0.20 0.20 -0.11 0.12 -0.12 4 1 0.17 0.17 -0.17 -0.21 -0.20 0.20 -0.11 -0.12 0.12 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 -0.17 -0.17 -0.17 0.21 0.20 0.20 0.11 0.12 0.12 7 1 0.17 -0.17 0.17 0.00 -0.01 -0.01 0.23 -0.24 0.24 8 1 -0.17 0.17 0.17 -0.21 0.20 0.20 0.11 -0.12 -0.12 9 6 -0.01 0.01 0.01 0.00 -0.03 0.03 0.04 0.02 0.02 10 1 -0.17 -0.17 -0.17 0.00 -0.01 0.01 -0.23 -0.24 -0.24 11 1 0.17 0.17 -0.17 0.21 0.20 -0.20 -0.11 -0.12 0.12 12 1 0.17 -0.17 0.17 -0.21 0.20 -0.20 -0.11 0.12 -0.12 13 6 0.01 -0.01 0.01 0.00 0.03 0.03 -0.04 -0.02 0.02 14 1 -0.17 0.17 0.17 0.21 -0.20 -0.20 0.11 -0.12 -0.12 15 1 0.17 0.17 -0.17 0.00 0.01 0.01 0.23 0.24 -0.24 16 1 -0.17 -0.17 -0.17 -0.21 -0.20 -0.20 0.11 0.12 0.12 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 -- 3157.0833 3157.0833 3157.0833 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4818 6.4818 6.4818 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 0.01 0.02 -0.03 0.00 -0.03 0.03 2 1 -0.27 0.27 0.28 -0.09 0.09 0.08 0.00 -0.01 0.01 3 1 -0.18 0.18 -0.19 0.10 -0.09 0.09 -0.21 0.20 -0.20 4 1 -0.09 -0.10 0.09 -0.18 -0.18 0.18 0.21 0.20 -0.20 5 6 -0.01 0.03 0.02 0.04 -0.02 0.03 0.00 -0.03 -0.03 6 1 -0.10 -0.09 -0.09 -0.18 -0.19 -0.18 0.21 0.20 0.20 7 1 0.09 -0.08 0.09 -0.27 0.28 -0.27 0.00 -0.01 -0.01 8 1 0.18 -0.18 -0.18 -0.09 0.09 0.10 -0.21 0.20 0.20 9 6 -0.04 -0.03 -0.02 -0.01 0.02 -0.03 0.00 0.03 -0.03 10 1 0.27 0.27 0.28 0.09 0.09 0.08 0.00 0.01 -0.01 11 1 0.18 0.18 -0.19 -0.10 -0.09 0.09 -0.21 -0.20 0.20 12 1 0.09 -0.10 0.09 0.18 -0.18 0.18 0.21 -0.20 0.20 13 6 0.01 0.03 0.02 -0.04 -0.02 0.03 0.00 0.03 0.03 14 1 0.10 -0.09 -0.09 0.18 -0.19 -0.18 0.21 -0.20 -0.20 15 1 -0.09 -0.08 0.09 0.27 0.28 -0.27 0.00 0.01 0.01 16 1 -0.18 -0.18 -0.18 0.09 0.09 0.10 -0.21 -0.20 -0.20 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 -- 3159.0529 3159.0529 3159.0529 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4947 6.4947 6.4947 IR Inten -- 3.7176 3.7176 3.7176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.04 -0.04 -0.04 0.02 0.02 2 1 0.17 -0.17 -0.17 -0.01 0.02 0.01 0.23 -0.23 -0.23 3 1 0.09 -0.09 0.10 0.25 -0.24 0.24 0.12 -0.12 0.13 4 1 0.06 0.07 -0.07 -0.26 -0.25 0.25 0.11 0.12 -0.11 5 6 0.00 0.04 0.04 -0.03 0.01 -0.02 -0.04 0.02 -0.02 6 1 -0.25 -0.24 -0.24 0.09 0.09 0.09 0.12 0.13 0.12 7 1 0.01 0.00 0.02 0.16 -0.17 0.17 0.23 -0.24 0.24 8 1 0.26 -0.25 -0.25 0.06 -0.06 -0.07 0.12 -0.12 -0.13 9 6 0.03 0.02 0.01 0.00 0.04 -0.04 -0.04 -0.02 -0.02 10 1 -0.16 -0.17 -0.17 0.00 0.01 0.00 0.23 0.23 0.23 11 1 -0.09 -0.09 0.10 -0.25 -0.24 0.24 0.11 0.11 -0.12 12 1 -0.06 0.07 -0.06 0.26 -0.25 0.25 0.12 -0.13 0.12 13 6 0.00 0.04 0.04 0.03 0.01 -0.02 -0.04 -0.02 0.02 14 1 0.25 -0.24 -0.24 -0.09 0.10 0.09 0.11 -0.12 -0.11 15 1 -0.01 0.00 0.02 -0.17 -0.18 0.17 0.23 0.23 -0.23 16 1 -0.26 -0.25 -0.25 -0.06 -0.07 -0.07 0.12 0.12 0.13 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 -- 545.57012 545.57012 545.57012 X 0.00000 0.06164 0.99810 Y 0.00000 0.99810 -0.06164 Z 1.00000 0.00000 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) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30799 3.30799 3.30799 Zero-point vibrational energy 401160.8 (Joules/Mol) 95.87974 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.61 281.24 281.24 281.24 321.05 (Kelvin) 321.05 390.09 390.09 390.09 883.50 1087.61 1087.61 1087.61 1185.34 1185.34 1185.34 1400.50 1400.50 1457.85 1457.85 1457.85 1959.51 1959.51 1959.51 1998.60 2092.40 2092.40 2092.40 2103.13 2103.13 2131.14 2131.14 2131.14 4407.41 4407.41 4407.41 4410.45 4541.62 4541.62 4542.33 4542.33 4542.33 4545.17 4545.17 4545.17 Zero-point correction= 0.152794 (Hartree/Particle) Thermal correction to Energy= 0.161288 Thermal correction to Enthalpy= 0.162232 Thermal correction to Gibbs Free Energy= 0.123659 Sum of electronic and zero-point Energies= -500.674236 Sum of electronic and thermal Energies= -500.665742 Sum of electronic and thermal Enthalpies= -500.664798 Sum of electronic and thermal Free Energies= -500.703371 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.210 30.249 81.183 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.432 24.287 20.095 Vibration 1 0.622 1.890 2.538 Vibration 2 0.636 1.846 2.175 Vibration 3 0.636 1.846 2.175 Vibration 4 0.636 1.846 2.175 Vibration 5 0.649 1.806 1.933 Vibration 6 0.649 1.806 1.933 Vibration 7 0.675 1.726 1.589 Vibration 8 0.675 1.726 1.589 Vibration 9 0.675 1.726 1.589 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.132071D-56 -56.879193 -130.969181 Total V=0 0.251805D+14 13.401064 30.857090 Vib (Bot) 0.321636D-68 -68.492635 -157.710121 Vib (Bot) 1 0.125551D+01 0.098820 0.227541 Vib (Bot) 2 0.102181D+01 0.009369 0.021573 Vib (Bot) 3 0.102181D+01 0.009369 0.021573 Vib (Bot) 4 0.102181D+01 0.009369 0.021573 Vib (Bot) 5 0.885278D+00 -0.052920 -0.121854 Vib (Bot) 6 0.885278D+00 -0.052920 -0.121854 Vib (Bot) 7 0.712404D+00 -0.147274 -0.339110 Vib (Bot) 8 0.712404D+00 -0.147274 -0.339110 Vib (Bot) 9 0.712404D+00 -0.147274 -0.339110 Vib (Bot) 10 0.239644D+00 -0.620433 -1.428600 Vib (V=0) 0.613227D+02 1.787621 4.116150 Vib (V=0) 1 0.185141D+01 0.267502 0.615947 Vib (V=0) 2 0.163758D+01 0.214203 0.493220 Vib (V=0) 3 0.163758D+01 0.214203 0.493220 Vib (V=0) 4 0.163758D+01 0.214203 0.493220 Vib (V=0) 5 0.151672D+01 0.180905 0.416549 Vib (V=0) 6 0.151672D+01 0.180905 0.416549 Vib (V=0) 7 0.137036D+01 0.136833 0.315070 Vib (V=0) 8 0.137036D+01 0.136833 0.315070 Vib (V=0) 9 0.137036D+01 0.136833 0.315070 Vib (V=0) 10 0.105446D+01 0.023031 0.053032 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120210D+05 4.079941 9.394411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026861 -0.000026861 -0.000026861 2 1 0.000003701 -0.000025406 -0.000025406 3 1 -0.000025406 0.000003701 -0.000025406 4 1 -0.000025406 -0.000025406 0.000003701 5 6 0.000026861 0.000026861 -0.000026861 6 1 0.000025406 0.000025406 0.000003701 7 1 -0.000003701 0.000025406 -0.000025406 8 1 0.000025406 -0.000003701 -0.000025406 9 6 -0.000026861 0.000026861 0.000026861 10 1 0.000003701 0.000025406 0.000025406 11 1 -0.000025406 -0.000003701 0.000025406 12 1 -0.000025406 0.000025406 -0.000003701 13 6 0.000026861 -0.000026861 0.000026861 14 1 0.000025406 -0.000025406 -0.000003701 15 1 -0.000003701 -0.000025406 0.000025406 16 1 0.000025406 0.000003701 0.000025406 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026861 RMS 0.000021834 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= 15760623 trying DSYEV. Eigenvalues --- 0.00099 0.00152 0.00152 0.00152 0.00424 Eigenvalues --- 0.00424 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03919 0.05246 0.05246 Eigenvalues --- 0.05246 0.06197 0.06197 0.09892 0.09892 Eigenvalues --- 0.09892 0.10178 0.10178 0.10178 0.11146 Eigenvalues --- 0.11146 0.16001 0.16001 0.16001 0.20338 Eigenvalues --- 0.35771 0.35771 0.35771 0.56672 0.64981 Eigenvalues --- 0.64981 0.64981 0.72701 0.72701 0.72701 Eigenvalues --- 0.83511 0.83511 0.83511 0.86488 0.86488 Angle between quadratic step and forces= 35.35 degrees. ClnCor: largest displacement from symmetrization is 5.77D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-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 1.98204 -0.00003 0.00000 -0.00032 -0.00032 1.98172 Y1 1.98204 -0.00003 0.00000 -0.00032 -0.00032 1.98172 Z1 1.98204 -0.00003 0.00000 -0.00032 -0.00032 1.98172 X2 0.80284 0.00000 0.00000 -0.00039 -0.00039 0.80245 Y2 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 Z2 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 X3 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 Y3 0.80284 0.00000 0.00000 -0.00039 -0.00039 0.80245 Z3 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 X4 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 Y4 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 Z4 0.80284 0.00000 0.00000 -0.00039 -0.00039 0.80245 X5 -1.98204 0.00003 0.00000 0.00032 0.00032 -1.98172 Y5 -1.98204 0.00003 0.00000 0.00032 0.00032 -1.98172 Z5 1.98204 -0.00003 0.00000 -0.00032 -0.00032 1.98172 X6 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 Y6 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 Z6 0.80284 0.00000 0.00000 -0.00039 -0.00039 0.80245 X7 -0.80284 0.00000 0.00000 0.00039 0.00039 -0.80245 Y7 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 Z7 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 X8 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 Y8 -0.80284 0.00000 0.00000 0.00039 0.00039 -0.80245 Z8 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 X9 1.98204 -0.00003 0.00000 -0.00032 -0.00032 1.98172 Y9 -1.98204 0.00003 0.00000 0.00032 0.00032 -1.98172 Z9 -1.98204 0.00003 0.00000 0.00032 0.00032 -1.98172 X10 0.80284 0.00000 0.00000 -0.00039 -0.00039 0.80245 Y10 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 Z10 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 X11 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 Y11 -0.80284 0.00000 0.00000 0.00039 0.00039 -0.80245 Z11 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 X12 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 Y12 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 Z12 -0.80284 0.00000 0.00000 0.00039 0.00039 -0.80245 X13 -1.98204 0.00003 0.00000 0.00032 0.00032 -1.98172 Y13 1.98204 -0.00003 0.00000 -0.00032 -0.00032 1.98172 Z13 -1.98204 0.00003 0.00000 0.00032 0.00032 -1.98172 X14 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 Y14 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 Z14 -0.80284 0.00000 0.00000 0.00039 0.00039 -0.80245 X15 -0.80284 0.00000 0.00000 0.00039 0.00039 -0.80245 Y15 3.18168 -0.00003 0.00000 -0.00044 -0.00044 3.18125 Z15 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 X16 -3.18168 0.00003 0.00000 0.00044 0.00044 -3.18125 Y16 0.80284 0.00000 0.00000 -0.00039 -0.00039 0.80245 Z16 -3.18168 0.00003 0.00000 0.00044 0.00044 -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 0.000027 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-1.762136D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:26:51 2019.