Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5060. 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 23-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp2517\Comp Labs Y2 Inorganic\PR4+\jp2517_pr4_freq.chk 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; -------------- PR4+ Frequency -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04871 1.04871 1.04871 H 1.68348 0.42461 1.68348 H 1.68348 1.68348 0.42461 H 0.42461 1.68348 1.68348 C -1.04871 -1.04871 1.04871 H -1.68348 -0.42461 1.68348 H -1.68348 -1.68348 0.42461 H -0.42461 -1.68348 1.68348 C 1.04871 -1.04871 -1.04871 H 0.42461 -1.68348 -1.68348 H 1.68348 -0.42461 -1.68348 H 1.68348 -1.68348 -0.42461 C -1.04871 1.04871 -1.04871 H -0.42461 1.68348 -1.68348 H -1.68348 0.42461 -1.68348 H -1.68348 1.68348 -0.42461 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 0.424611 1.683480 4 1 0 1.683480 1.683480 0.424611 5 1 0 0.424611 1.683480 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 1.048705 -1.048705 -1.048705 11 1 0 0.424611 -1.683480 -1.683480 12 1 0 1.683480 -0.424611 -1.683480 13 1 0 1.683480 -1.683480 -0.424611 14 6 0 -1.048705 1.048705 -1.048705 15 1 0 -0.424611 1.683480 -1.683480 16 1 0 -1.683480 0.424611 -1.683480 17 1 0 -1.683480 1.683480 -0.424611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816410 0.000000 3 H 2.418368 1.093331 0.000000 4 H 2.418368 1.093331 1.780310 0.000000 5 H 2.418368 1.093331 1.780310 1.780310 0.000000 6 C 1.816410 2.966186 3.168349 3.913970 3.168349 7 H 2.418368 3.168349 3.472405 4.167160 2.981291 8 H 2.418368 3.913970 4.167160 4.761600 4.167160 9 H 2.418368 3.168349 2.981291 4.167160 3.472405 10 C 1.816410 2.966186 3.168349 3.168349 3.913970 11 H 2.418368 3.913970 4.167160 4.167160 4.761600 12 H 2.418368 3.168349 3.472405 2.981291 4.167160 13 H 2.418368 3.168349 2.981291 3.472405 4.167160 14 C 1.816410 2.966186 3.913970 3.168349 3.168349 15 H 2.418368 3.168349 4.167160 2.981291 3.472405 16 H 2.418368 3.913970 4.761600 4.167160 4.167160 17 H 2.418368 3.168349 4.167160 3.472405 2.981291 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.913970 3.168349 3.168349 0.000000 11 H 3.168349 4.167160 2.981291 3.472405 1.093331 12 H 3.913970 4.761600 4.167160 4.167160 1.093331 13 H 3.168349 4.167160 3.472405 2.981291 1.093331 14 C 2.966186 3.168349 3.168349 3.913970 2.966186 15 H 3.913970 4.167160 4.167160 4.761600 3.168349 16 H 3.168349 3.472405 2.981291 4.167160 3.168349 17 H 3.168349 2.981291 3.472405 4.167160 3.913970 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168349 3.168349 3.913970 0.000000 15 H 3.472405 2.981291 4.167160 1.093331 0.000000 16 H 2.981291 3.472405 4.167160 1.093331 1.780310 17 H 4.167160 4.167160 4.761600 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 0.424611 1.683480 4 1 0 1.683480 1.683480 0.424611 5 1 0 0.424611 1.683480 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 1.048705 -1.048705 -1.048705 11 1 0 0.424611 -1.683480 -1.683480 12 1 0 1.683480 -0.424611 -1.683480 13 1 0 1.683480 -1.683480 -0.424611 14 6 0 -1.048705 1.048705 -1.048705 15 1 0 -0.424611 1.683480 -1.683480 16 1 0 -1.683480 0.424611 -1.683480 17 1 0 -1.683480 1.683480 -0.424611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088999 3.3088999 3.3088999 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 262.6750876937 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) = -500.827030371 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.10545243D+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= 3.20D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.26D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 4 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.54D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19721 0.19721 0.19721 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09568 Alpha virt. eigenvalues -- 1.09568 1.09568 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75108 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19104 2.19104 2.19104 2.19404 2.19404 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67380 Alpha virt. eigenvalues -- 2.67380 2.67380 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22452 3.22452 3.24327 Alpha virt. eigenvalues -- 3.24327 3.25152 3.25152 3.25152 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27342 4.27342 4.27342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150927 0.345275 -0.021436 -0.021436 -0.021436 0.345275 2 C 0.345275 5.135734 0.377506 0.377506 0.377506 -0.032265 3 H -0.021436 0.377506 0.484061 -0.016360 -0.016360 -0.001795 4 H -0.021436 0.377506 -0.016360 0.484061 -0.016360 0.001668 5 H -0.021436 0.377506 -0.016360 -0.016360 0.484061 -0.001795 6 C 0.345275 -0.032265 -0.001795 0.001668 -0.001795 5.135734 7 H -0.021436 -0.001795 -0.000137 0.000006 0.000785 0.377506 8 H -0.021436 0.001668 0.000006 -0.000029 0.000006 0.377506 9 H -0.021436 -0.001795 0.000785 0.000006 -0.000137 0.377506 10 C 0.345275 -0.032265 -0.001795 -0.001795 0.001668 -0.032265 11 H -0.021436 0.001668 0.000006 0.000006 -0.000029 -0.001795 12 H -0.021436 -0.001795 -0.000137 0.000785 0.000006 0.001668 13 H -0.021436 -0.001795 0.000785 -0.000137 0.000006 -0.001795 14 C 0.345275 -0.032265 0.001668 -0.001795 -0.001795 -0.032265 15 H -0.021436 -0.001795 0.000006 0.000785 -0.000137 0.001668 16 H -0.021436 0.001668 -0.000029 0.000006 0.000006 -0.001795 17 H -0.021436 -0.001795 0.000006 -0.000137 0.000785 -0.001795 7 8 9 10 11 12 1 P -0.021436 -0.021436 -0.021436 0.345275 -0.021436 -0.021436 2 C -0.001795 0.001668 -0.001795 -0.032265 0.001668 -0.001795 3 H -0.000137 0.000006 0.000785 -0.001795 0.000006 -0.000137 4 H 0.000006 -0.000029 0.000006 -0.001795 0.000006 0.000785 5 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 6 C 0.377506 0.377506 0.377506 -0.032265 -0.001795 0.001668 7 H 0.484061 -0.016360 -0.016360 0.001668 0.000006 -0.000029 8 H -0.016360 0.484061 -0.016360 -0.001795 0.000785 0.000006 9 H -0.016360 -0.016360 0.484061 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001795 -0.001795 5.135734 0.377506 0.377506 11 H 0.000006 0.000785 -0.000137 0.377506 0.484061 -0.016360 12 H -0.000029 0.000006 0.000006 0.377506 -0.016360 0.484061 13 H 0.000006 -0.000137 0.000785 0.377506 -0.016360 -0.016360 14 C -0.001795 -0.001795 0.001668 -0.032265 -0.001795 -0.001795 15 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 16 H -0.000137 0.000785 0.000006 -0.001795 0.000785 -0.000137 17 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021436 0.345275 -0.021436 -0.021436 -0.021436 2 C -0.001795 -0.032265 -0.001795 0.001668 -0.001795 3 H 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H -0.000137 -0.001795 0.000785 0.000006 -0.000137 5 H 0.000006 -0.001795 -0.000137 0.000006 0.000785 6 C -0.001795 -0.032265 0.001668 -0.001795 -0.001795 7 H 0.000006 -0.001795 0.000006 -0.000137 0.000785 8 H -0.000137 -0.001795 0.000006 0.000785 -0.000137 9 H 0.000785 0.001668 -0.000029 0.000006 0.000006 10 C 0.377506 -0.032265 -0.001795 -0.001795 0.001668 11 H -0.016360 -0.001795 -0.000137 0.000785 0.000006 12 H -0.016360 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484061 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135734 0.377506 0.377506 0.377506 15 H 0.000006 0.377506 0.484061 -0.016360 -0.016360 16 H 0.000006 0.377506 -0.016360 0.484061 -0.016360 17 H -0.000029 0.377506 -0.016360 -0.016360 0.484061 Mulliken charges: 1 1 P 0.725207 2 C -0.510967 3 H 0.193222 4 H 0.193222 5 H 0.193222 6 C -0.510967 7 H 0.193222 8 H 0.193222 9 H 0.193222 10 C -0.510967 11 H 0.193222 12 H 0.193222 13 H 0.193222 14 C -0.510967 15 H 0.193222 16 H 0.193222 17 H 0.193222 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725207 2 C 0.068698 6 C 0.068698 10 C 0.068698 14 C 0.068698 APT charges: 1 1 P 1.252895 2 C -0.269653 3 H 0.068810 4 H 0.068810 5 H 0.068810 6 C -0.269653 7 H 0.068810 8 H 0.068810 9 H 0.068810 10 C -0.269653 11 H 0.068810 12 H 0.068810 13 H 0.068810 14 C -0.269653 15 H 0.068810 16 H 0.068810 17 H 0.068810 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252895 2 C -0.063224 6 C -0.063224 10 C -0.063224 14 C -0.063224 Electronic spatial extent (au): = 603.1286 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= -31.2638 YY= -31.2638 ZZ= -31.2638 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= 1.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8615 YYYY= -246.8615 ZZZZ= -246.8615 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3993 XXZZ= -74.3993 YYZZ= -74.3993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750876937D+02 E-N=-1.693566765429D+03 KE= 4.978534177463D+02 Symmetry A KE= 2.853337868688D+02 Symmetry B1 KE= 7.083987695916D+01 Symmetry B2 KE= 7.083987695916D+01 Symmetry B3 KE= 7.083987695916D+01 Exact polarizability: 60.525 0.000 60.525 0.000 0.000 60.525 Approx polarizability: 83.298 0.000 83.298 0.000 0.000 83.298 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 --- -0.0016 0.0019 0.0020 25.3058 25.3058 25.3058 Low frequencies --- 161.2513 195.7468 195.7468 Diagonal vibrational polarizability: 3.5293550 3.5293550 3.5293550 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 161.2513 195.7467 195.7467 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0232 0.0232 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 3 1 0.20 0.00 -0.20 0.18 0.03 -0.18 -0.24 0.02 0.24 4 1 -0.20 0.20 0.00 -0.18 0.18 -0.03 0.22 -0.22 0.00 5 1 0.00 -0.20 0.20 0.00 -0.15 0.15 -0.03 0.24 -0.24 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 7 1 -0.20 0.00 -0.20 0.24 0.02 0.24 0.18 -0.03 0.17 8 1 0.20 -0.20 0.00 -0.23 0.23 0.03 -0.15 0.15 0.00 9 1 0.00 0.20 0.20 0.00 -0.21 -0.21 0.03 -0.18 -0.18 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 11 1 0.00 0.20 -0.20 0.00 0.22 -0.22 0.03 0.19 -0.19 12 1 0.20 0.00 0.20 0.24 -0.02 0.24 0.18 0.03 0.18 13 1 -0.20 -0.20 0.00 -0.24 -0.24 0.03 -0.16 -0.16 0.00 14 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 15 1 0.00 -0.20 -0.20 0.00 0.16 0.16 -0.03 -0.23 -0.23 16 1 -0.20 0.00 0.20 0.18 -0.03 -0.18 -0.24 -0.02 0.24 17 1 0.20 0.20 0.00 -0.19 -0.19 -0.03 0.21 0.21 0.00 4 5 6 T1 E E Frequencies -- 195.7467 223.1023 223.1023 Red. masses -- 1.0255 2.3417 2.3417 Frc consts -- 0.0232 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.05 0.14 -0.09 0.13 -0.03 -0.11 3 1 -0.18 0.00 0.18 0.03 0.29 -0.03 0.17 -0.05 -0.17 4 1 0.21 -0.21 -0.03 -0.13 0.13 -0.19 0.11 -0.11 -0.22 5 1 0.03 0.21 -0.21 -0.10 0.16 -0.16 0.28 0.06 -0.06 6 6 0.01 0.00 0.01 0.05 -0.14 -0.09 -0.13 0.03 -0.11 7 1 -0.19 0.00 -0.19 -0.03 -0.29 -0.03 -0.17 0.05 -0.17 8 1 0.22 -0.22 0.03 0.13 -0.13 -0.19 -0.11 0.11 -0.22 9 1 0.03 0.22 0.22 0.10 -0.16 -0.16 -0.28 -0.06 -0.06 10 6 -0.01 0.00 -0.01 -0.05 -0.14 0.09 0.13 0.03 0.11 11 1 -0.03 0.20 -0.21 -0.10 -0.16 0.16 0.28 -0.06 0.06 12 1 0.18 0.00 0.18 0.03 -0.29 0.03 0.17 0.05 0.17 13 1 -0.21 -0.20 -0.03 -0.13 -0.13 0.19 0.11 0.11 0.22 14 6 -0.01 0.00 0.01 0.05 0.14 0.09 -0.13 -0.03 0.11 15 1 -0.03 0.21 0.22 0.10 0.16 0.16 -0.28 0.06 0.06 16 1 0.19 0.00 -0.19 -0.03 0.29 0.03 -0.17 -0.05 0.17 17 1 -0.21 -0.21 0.03 0.13 0.13 0.19 -0.11 -0.11 0.22 7 8 9 T2 T2 T2 Frequencies -- 271.0718 271.0718 271.0718 Red. masses -- 2.4777 2.4777 2.4777 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7724 1.7724 1.7724 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.13 0.00 0.13 0.00 0.01 -0.01 0.00 0.13 2 6 0.10 -0.05 0.10 -0.04 0.11 0.09 0.10 0.09 -0.06 3 1 0.00 -0.25 0.00 -0.04 0.21 0.19 0.20 0.17 -0.08 4 1 0.20 -0.06 0.19 -0.06 0.20 0.17 0.01 -0.02 -0.27 5 1 0.19 -0.06 0.20 -0.23 0.02 0.00 0.22 0.20 -0.06 6 6 0.10 -0.05 -0.10 -0.06 0.09 -0.10 -0.09 -0.11 -0.04 7 1 0.00 -0.25 0.00 -0.08 0.17 -0.20 -0.19 -0.21 -0.04 8 1 0.20 -0.06 -0.19 -0.06 0.20 -0.22 0.00 -0.02 -0.23 9 1 0.19 -0.06 -0.20 -0.27 -0.02 -0.01 -0.17 -0.20 -0.06 10 6 -0.10 -0.05 0.10 -0.06 -0.09 -0.10 -0.09 0.11 -0.04 11 1 -0.19 -0.06 0.20 -0.27 0.02 -0.01 -0.16 0.20 -0.06 12 1 0.00 -0.25 0.00 -0.08 -0.17 -0.20 -0.19 0.21 -0.04 13 1 -0.20 -0.06 0.19 -0.06 -0.20 -0.22 0.00 0.02 -0.23 14 6 -0.10 -0.05 -0.10 -0.04 -0.11 0.09 0.10 -0.09 -0.06 15 1 -0.19 -0.06 -0.20 -0.23 -0.02 -0.01 0.22 -0.20 -0.06 16 1 0.00 -0.25 0.00 -0.04 -0.21 0.19 0.20 -0.17 -0.08 17 1 -0.20 -0.06 -0.19 -0.06 -0.20 0.16 0.01 0.02 -0.27 10 11 12 A1 T2 T2 Frequencies -- 614.4779 756.3428 756.3429 Red. masses -- 3.9100 3.5893 3.5893 Frc consts -- 0.8698 1.2098 1.2098 IR Inten -- 0.0000 4.2749 4.2749 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.02 0.02 0.18 0.01 0.18 -0.02 2 6 0.15 0.15 0.15 -0.14 -0.14 -0.10 -0.11 -0.06 -0.12 3 1 0.14 0.14 0.14 -0.04 -0.05 -0.12 -0.23 -0.28 -0.22 4 1 0.14 0.14 0.14 -0.24 -0.24 -0.28 0.02 -0.07 0.01 5 1 0.14 0.14 0.14 -0.05 -0.04 -0.12 -0.03 -0.10 0.00 6 6 -0.15 -0.15 0.15 0.10 0.10 -0.05 -0.14 -0.09 0.14 7 1 -0.14 -0.14 0.14 -0.03 -0.01 -0.07 -0.23 -0.28 0.24 8 1 -0.14 -0.14 0.14 0.22 0.22 -0.28 -0.03 -0.12 0.05 9 1 -0.14 -0.14 0.14 -0.01 -0.03 -0.07 -0.03 -0.10 0.02 10 6 0.15 -0.15 -0.15 0.13 -0.12 -0.07 0.11 -0.06 -0.11 11 1 0.14 -0.14 -0.14 0.00 0.01 -0.08 0.01 -0.09 0.01 12 1 0.14 -0.14 -0.14 0.02 -0.05 -0.12 0.22 -0.28 -0.22 13 1 0.14 -0.14 -0.14 0.22 -0.24 -0.28 -0.02 -0.07 0.01 14 6 -0.15 0.15 -0.15 -0.12 0.13 -0.07 0.14 -0.08 0.13 15 1 -0.14 0.14 -0.14 -0.05 0.02 -0.12 0.02 -0.09 0.01 16 1 -0.14 0.14 -0.14 0.01 0.00 -0.07 0.23 -0.28 0.24 17 1 -0.14 0.14 -0.14 -0.24 0.22 -0.28 0.03 -0.12 0.05 13 14 15 T2 T1 T1 Frequencies -- 756.3429 823.8475 823.8475 Red. masses -- 3.5893 1.1711 1.1711 Frc consts -- 1.2098 0.4683 0.4683 IR Inten -- 4.2749 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.18 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.11 -0.11 -0.04 0.04 0.00 0.00 0.04 -0.04 3 1 -0.09 -0.01 0.01 -0.11 -0.25 -0.21 -0.20 -0.23 -0.10 4 1 -0.08 0.02 0.00 0.11 -0.10 0.01 0.20 0.11 0.24 5 1 -0.28 -0.22 -0.22 0.24 0.10 0.21 0.00 -0.11 0.10 6 6 -0.08 -0.13 0.13 0.04 -0.04 0.00 0.00 0.04 0.04 7 1 -0.09 -0.01 0.01 0.10 0.23 -0.21 -0.21 -0.25 0.11 8 1 -0.12 -0.02 0.05 -0.10 0.11 -0.01 0.21 0.10 -0.24 9 1 -0.28 -0.22 0.24 -0.24 -0.11 0.21 0.01 -0.10 -0.11 10 6 -0.09 0.14 0.14 0.04 0.04 0.00 0.00 -0.04 0.04 11 1 -0.28 0.23 0.24 -0.24 0.11 0.20 0.00 0.11 -0.11 12 1 -0.11 0.04 0.02 0.10 -0.23 -0.20 -0.21 0.25 0.11 13 1 -0.12 0.03 0.05 -0.10 -0.11 0.00 0.21 -0.11 -0.24 14 6 -0.07 0.12 -0.12 -0.04 -0.04 0.00 0.00 -0.04 -0.04 15 1 -0.28 0.23 -0.22 0.24 -0.11 0.21 -0.01 0.11 0.10 16 1 -0.11 0.03 -0.01 -0.11 0.25 -0.21 -0.20 0.23 -0.10 17 1 -0.08 -0.01 0.00 0.11 0.11 0.00 0.20 -0.11 0.24 16 17 18 T1 E E Frequencies -- 823.8475 973.4621 973.4621 Red. masses -- 1.1711 1.2987 1.2987 Frc consts -- 0.4683 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.04 -0.06 0.01 0.05 0.02 -0.06 0.05 3 1 0.11 0.00 -0.11 0.05 -0.06 -0.14 0.21 0.26 0.16 4 1 -0.11 -0.21 -0.24 -0.07 -0.21 -0.19 -0.20 -0.06 -0.18 5 1 0.24 0.21 0.11 0.25 0.21 0.15 -0.08 0.04 -0.15 6 6 -0.04 0.00 -0.04 0.06 -0.01 0.05 -0.02 0.06 0.05 7 1 0.11 0.01 0.10 -0.05 0.06 -0.14 -0.21 -0.26 0.16 8 1 -0.11 -0.21 0.24 0.07 0.21 -0.19 0.20 0.06 -0.18 9 1 0.24 0.21 -0.10 -0.25 -0.21 0.15 0.08 -0.04 -0.15 10 6 0.04 0.00 0.04 -0.06 -0.01 -0.05 0.02 0.06 -0.05 11 1 -0.24 0.21 0.11 0.25 -0.21 -0.15 -0.08 -0.04 0.15 12 1 -0.10 -0.01 -0.11 0.05 0.06 0.14 0.21 -0.26 -0.16 13 1 0.10 -0.21 -0.24 -0.07 0.21 0.19 -0.20 0.06 0.18 14 6 0.04 0.00 -0.04 0.06 0.01 -0.05 -0.02 -0.06 -0.05 15 1 -0.24 0.20 -0.10 -0.25 0.21 -0.15 0.08 0.04 0.15 16 1 -0.11 0.00 0.10 -0.05 -0.06 0.14 -0.21 0.26 -0.16 17 1 0.11 -0.20 0.24 0.07 -0.21 0.19 0.20 -0.06 0.18 19 20 21 T2 T2 T2 Frequencies -- 1013.3527 1013.3527 1013.3527 Red. masses -- 1.5929 1.5929 1.5929 Frc consts -- 0.9637 0.9637 0.9637 IR Inten -- 77.7244 77.7244 77.7244 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.00 0.09 0.09 -0.01 0.03 0.01 0.09 0.00 2 6 0.05 0.01 -0.08 -0.07 0.03 -0.01 0.02 -0.08 0.02 3 1 -0.19 -0.09 0.06 -0.09 -0.20 -0.21 0.16 0.22 0.16 4 1 0.16 0.23 0.27 0.06 -0.14 -0.05 -0.20 -0.02 -0.15 5 1 -0.21 -0.25 -0.06 0.18 0.09 0.17 -0.14 -0.01 -0.20 6 6 0.00 -0.03 -0.07 -0.08 0.02 -0.05 0.02 -0.08 -0.03 7 1 0.20 0.19 -0.08 0.05 -0.10 0.20 0.17 0.23 -0.16 8 1 -0.15 -0.09 0.17 -0.05 -0.25 0.21 -0.21 -0.02 0.16 9 1 0.06 0.14 0.05 0.27 0.23 -0.17 -0.13 0.01 0.20 10 6 0.00 0.03 -0.07 -0.08 -0.01 -0.05 -0.03 -0.08 0.02 11 1 0.06 -0.14 0.05 0.26 -0.23 -0.15 0.16 -0.02 -0.22 12 1 0.20 -0.19 -0.08 0.07 0.08 0.18 -0.16 0.23 0.18 13 1 -0.16 0.09 0.17 -0.08 0.25 0.22 0.20 0.01 -0.13 14 6 0.05 -0.01 -0.08 -0.07 -0.02 0.00 -0.03 -0.08 -0.02 15 1 -0.22 0.25 -0.07 0.16 -0.09 0.14 0.16 -0.01 0.22 16 1 -0.19 0.09 0.06 -0.07 0.17 -0.19 -0.17 0.24 -0.18 17 1 0.16 -0.23 0.27 0.03 0.14 -0.07 0.21 0.00 0.14 22 23 24 T2 T2 T2 Frequencies -- 1361.9516 1361.9516 1361.9516 Red. masses -- 1.2054 1.2054 1.2054 Frc consts -- 1.3174 1.3174 1.3174 IR Inten -- 21.0329 21.0329 21.0329 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 -0.03 -0.04 -0.03 0.04 0.04 0.04 3 1 -0.12 -0.25 -0.09 0.10 0.22 0.10 -0.10 -0.26 -0.12 4 1 -0.12 -0.09 -0.25 0.08 0.11 0.22 -0.11 -0.11 -0.26 5 1 -0.25 -0.11 -0.11 0.22 0.11 0.08 -0.26 -0.10 -0.12 6 6 0.04 0.04 -0.04 -0.04 -0.04 0.04 -0.03 -0.03 0.04 7 1 -0.12 -0.25 0.10 0.11 0.25 -0.11 0.08 0.23 -0.11 8 1 -0.12 -0.10 0.25 0.10 0.12 -0.25 0.10 0.10 -0.22 9 1 -0.25 -0.11 0.11 0.25 0.12 -0.10 0.23 0.08 -0.11 10 6 0.04 -0.04 -0.04 0.04 -0.04 -0.04 -0.04 0.04 0.04 11 1 -0.24 0.10 0.11 -0.24 0.11 0.09 0.26 -0.10 -0.12 12 1 -0.11 0.24 0.09 -0.10 0.23 0.10 0.10 -0.26 -0.12 13 1 -0.12 0.09 0.24 -0.09 0.11 0.24 0.11 -0.11 -0.25 14 6 0.04 -0.04 0.04 0.04 -0.04 0.04 0.03 -0.03 0.04 15 1 -0.23 0.10 -0.10 -0.27 0.13 -0.10 -0.23 0.09 -0.11 16 1 -0.11 0.24 -0.09 -0.12 0.26 -0.12 -0.09 0.23 -0.11 17 1 -0.11 0.09 -0.24 -0.10 0.13 -0.27 -0.10 0.10 -0.23 25 26 27 A1 T1 T1 Frequencies -- 1389.1121 1454.2772 1454.2772 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3466 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.04 0.00 0.02 -0.02 0.02 -0.02 0.00 3 1 0.11 0.24 0.11 -0.07 0.14 0.18 -0.18 -0.14 0.07 4 1 0.11 0.11 0.24 0.07 -0.18 -0.14 -0.26 0.26 0.00 5 1 0.24 0.11 0.11 0.00 -0.26 0.26 0.14 0.18 -0.08 6 6 0.04 0.04 -0.04 0.00 0.02 0.02 -0.02 0.02 0.00 7 1 -0.11 -0.24 0.11 -0.07 0.14 -0.18 0.18 0.14 0.08 8 1 -0.11 -0.11 0.24 0.08 -0.18 0.14 0.26 -0.26 0.00 9 1 -0.24 -0.11 0.11 0.00 -0.26 -0.26 -0.14 -0.18 -0.07 10 6 -0.04 0.04 0.04 0.00 -0.02 0.02 -0.02 -0.02 0.00 11 1 0.24 -0.11 -0.11 0.00 0.26 -0.26 -0.14 0.18 -0.07 12 1 0.11 -0.24 -0.11 -0.08 -0.14 -0.18 0.18 -0.14 0.08 13 1 0.11 -0.11 -0.24 0.08 0.18 0.14 0.26 0.26 0.00 14 6 0.04 -0.04 0.04 0.00 -0.02 -0.02 0.02 0.02 0.00 15 1 -0.24 0.11 -0.11 0.00 0.26 0.26 0.14 -0.18 -0.08 16 1 -0.11 0.24 -0.11 -0.08 -0.14 0.18 -0.18 0.14 0.07 17 1 -0.11 0.11 -0.24 0.07 0.18 -0.14 -0.26 -0.26 0.00 28 29 30 T1 E E Frequencies -- 1454.2772 1461.7434 1461.7434 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.02 0.01 3 1 -0.26 0.00 0.26 0.25 -0.01 -0.26 -0.08 -0.17 -0.05 4 1 -0.18 0.07 -0.14 0.17 -0.06 0.15 -0.20 0.26 0.07 5 1 0.14 -0.08 0.18 -0.14 0.08 -0.19 0.09 0.25 -0.18 6 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 0.02 0.01 7 1 -0.26 0.00 -0.26 -0.25 0.01 -0.26 0.08 0.17 -0.05 8 1 -0.18 0.07 0.14 -0.17 0.06 0.15 0.20 -0.26 0.07 9 1 0.14 -0.08 -0.18 0.14 -0.08 -0.19 -0.09 -0.25 -0.18 10 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 0.02 -0.01 11 1 -0.14 -0.07 0.18 -0.14 -0.08 0.19 0.09 -0.25 0.18 12 1 0.26 0.00 0.26 0.25 0.01 0.26 -0.08 0.17 0.05 13 1 0.18 0.08 -0.14 0.17 0.06 -0.15 -0.20 -0.26 -0.07 14 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.02 -0.01 15 1 -0.14 -0.07 -0.18 0.14 0.08 0.19 -0.09 0.25 0.18 16 1 0.26 0.00 -0.26 -0.25 -0.01 0.26 0.08 -0.17 0.05 17 1 0.18 0.08 0.14 -0.17 -0.06 -0.15 0.20 0.26 -0.07 31 32 33 T2 T2 T2 Frequencies -- 1481.2191 1481.2191 1481.2191 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5220 25.5220 25.5220 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.01 -0.02 0.01 -0.02 0.00 0.01 -0.02 0.01 3 1 -0.26 0.04 0.29 -0.17 -0.10 0.09 -0.06 -0.18 -0.09 4 1 -0.16 0.00 -0.20 -0.21 0.21 -0.01 -0.18 0.24 0.08 5 1 0.14 -0.14 0.25 0.15 0.14 -0.02 0.07 0.25 -0.19 6 6 0.00 -0.02 -0.01 0.02 -0.01 0.02 0.01 -0.02 -0.01 7 1 0.09 -0.10 0.17 -0.30 -0.05 -0.26 -0.07 -0.18 0.08 8 1 -0.02 0.14 -0.15 -0.26 0.16 0.13 -0.18 0.24 -0.08 9 1 -0.01 0.21 0.21 0.20 0.01 -0.15 0.07 0.24 0.18 10 6 -0.01 0.02 -0.01 0.02 0.01 0.02 -0.01 -0.02 0.01 11 1 -0.01 -0.19 0.20 0.20 0.00 -0.16 -0.08 0.25 -0.19 12 1 0.09 0.09 0.17 -0.30 0.04 -0.26 0.08 -0.19 -0.07 13 1 -0.01 -0.13 -0.14 -0.25 -0.14 0.14 0.19 0.26 0.08 14 6 0.02 -0.01 -0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.01 15 1 0.13 0.16 0.26 0.14 -0.13 -0.01 -0.08 0.25 0.18 16 1 -0.26 -0.05 0.30 -0.17 0.09 0.09 0.09 -0.18 0.06 17 1 -0.15 0.01 -0.20 -0.20 -0.19 -0.01 0.20 0.25 -0.07 34 35 36 T2 T2 T2 Frequencies -- 3063.2975 3063.2975 3063.2975 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7117 5.7117 5.7117 IR Inten -- 4.8824 4.8824 4.8824 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.01 0.01 0.01 3 1 0.15 -0.15 0.15 -0.20 0.21 -0.20 -0.14 0.15 -0.14 4 1 0.15 0.15 -0.15 -0.20 -0.20 0.21 -0.14 -0.14 0.14 5 1 -0.15 0.15 0.15 0.21 -0.21 -0.20 0.14 -0.14 -0.14 6 6 0.02 0.02 -0.01 0.02 0.02 -0.02 0.01 0.01 -0.01 7 1 -0.18 0.18 0.18 -0.20 0.20 0.20 -0.10 0.10 0.10 8 1 -0.18 -0.18 -0.19 -0.20 -0.20 -0.20 -0.10 -0.10 -0.10 9 1 0.18 -0.18 0.18 0.21 -0.20 0.20 0.10 -0.09 0.09 10 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.02 0.02 11 1 0.14 0.14 0.14 0.12 0.12 0.12 -0.22 -0.22 -0.22 12 1 -0.14 -0.14 0.14 -0.12 -0.12 0.12 0.22 0.23 -0.22 13 1 -0.14 0.14 -0.15 -0.12 0.12 -0.12 0.22 -0.22 0.22 14 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.02 0.01 -0.02 15 1 -0.19 -0.19 0.19 0.13 0.12 -0.12 -0.18 -0.18 0.18 16 1 0.19 0.19 0.19 -0.12 -0.12 -0.12 0.18 0.19 0.18 17 1 0.19 -0.19 -0.20 -0.12 0.12 0.12 0.18 -0.18 -0.18 37 38 39 A1 E E Frequencies -- 3065.4168 3156.6164 3156.6164 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7208 6.4919 6.4919 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.04 0.01 0.03 -0.01 0.04 -0.03 3 1 0.17 -0.17 0.17 0.05 -0.06 0.07 0.23 -0.22 0.23 4 1 0.17 0.17 -0.17 0.16 0.17 -0.16 -0.17 -0.16 0.16 5 1 -0.17 0.17 0.17 0.22 -0.23 -0.23 0.06 -0.06 -0.07 6 6 0.01 0.01 -0.01 0.04 -0.01 0.03 0.01 -0.04 -0.03 7 1 -0.17 0.17 0.17 -0.05 0.06 0.07 -0.23 0.22 0.23 8 1 -0.17 -0.17 -0.17 -0.16 -0.17 -0.16 0.17 0.16 0.16 9 1 0.17 -0.17 0.17 -0.22 0.23 -0.23 -0.06 0.06 -0.07 10 6 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.01 -0.04 0.03 11 1 -0.17 -0.17 -0.17 0.22 0.23 0.23 0.06 0.06 0.07 12 1 0.17 0.17 -0.17 0.05 0.06 -0.07 0.23 0.22 -0.23 13 1 0.17 -0.17 0.17 0.16 -0.17 0.16 -0.17 0.16 -0.16 14 6 0.01 -0.01 0.01 0.04 0.01 -0.03 0.01 0.04 0.03 15 1 0.17 0.17 -0.17 -0.22 -0.23 0.23 -0.06 -0.06 0.07 16 1 -0.17 -0.17 -0.17 -0.05 -0.06 -0.07 -0.23 -0.22 -0.23 17 1 -0.17 0.17 0.17 -0.16 0.17 0.16 0.17 -0.16 -0.16 40 41 42 T1 T1 T1 Frequencies -- 3157.1125 3157.1125 3157.1125 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4819 6.4819 6.4819 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.03 0.03 -0.03 0.00 0.03 0.00 -0.03 3 1 -0.21 0.21 -0.21 -0.20 0.19 -0.20 0.00 0.00 -0.01 4 1 0.21 0.20 -0.20 0.00 -0.01 0.00 -0.20 -0.21 0.20 5 1 -0.01 0.00 0.01 -0.20 0.20 0.20 -0.20 0.21 0.20 6 6 0.00 -0.03 -0.03 -0.03 0.03 0.00 0.03 0.00 0.03 7 1 -0.20 0.19 0.20 0.21 -0.21 -0.21 0.01 0.00 0.00 8 1 0.21 0.20 0.20 -0.01 0.00 0.00 -0.20 -0.21 -0.20 9 1 0.01 -0.01 0.00 0.20 -0.20 0.21 -0.20 0.21 -0.20 10 6 0.00 0.03 -0.03 -0.03 -0.03 0.00 -0.03 0.00 -0.03 11 1 0.01 0.01 0.00 0.20 0.20 0.21 0.20 0.21 0.20 12 1 -0.20 -0.19 0.20 0.21 0.21 -0.21 0.00 0.00 -0.01 13 1 0.21 -0.20 0.20 -0.01 0.00 -0.01 0.20 -0.21 0.20 14 6 0.00 0.03 0.03 0.03 0.03 0.00 -0.03 0.00 0.03 15 1 -0.01 0.00 0.01 -0.20 -0.20 0.21 0.20 0.21 -0.20 16 1 -0.21 -0.21 -0.21 -0.20 -0.19 -0.20 -0.01 0.00 0.00 17 1 0.21 -0.20 -0.20 0.00 0.01 0.01 0.20 -0.21 -0.20 43 44 45 T2 T2 T2 Frequencies -- 3159.0844 3159.0844 3159.0844 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4948 6.4948 6.4948 IR Inten -- 3.7183 3.7183 3.7183 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.04 0.04 -0.02 -0.02 -0.02 0.04 -0.02 3 1 -0.13 0.12 -0.12 -0.13 0.14 -0.14 0.22 -0.22 0.22 4 1 0.23 0.23 -0.23 -0.11 -0.12 0.11 -0.14 -0.13 0.13 5 1 0.12 -0.12 -0.11 -0.24 0.24 0.24 0.10 -0.10 -0.10 6 6 0.02 0.02 0.04 0.04 -0.02 0.02 -0.02 0.04 0.02 7 1 0.13 -0.12 -0.12 -0.14 0.14 0.15 0.22 -0.22 -0.22 8 1 -0.24 -0.24 -0.23 -0.10 -0.11 -0.10 -0.13 -0.13 -0.13 9 1 -0.12 0.13 -0.12 -0.24 0.24 -0.24 0.10 -0.10 0.11 10 6 0.02 -0.02 0.04 0.04 0.02 0.02 0.02 0.04 -0.02 11 1 -0.12 -0.13 -0.12 -0.22 -0.22 -0.22 -0.14 -0.14 -0.15 12 1 0.12 0.12 -0.11 -0.10 -0.10 0.11 -0.24 -0.24 0.24 13 1 -0.23 0.23 -0.23 -0.12 0.13 -0.12 0.12 -0.11 0.11 14 6 -0.02 0.02 0.04 0.04 0.02 -0.02 0.02 0.04 0.02 15 1 0.11 0.12 -0.11 -0.22 -0.22 0.22 -0.14 -0.14 0.15 16 1 -0.13 -0.12 -0.12 -0.09 -0.10 -0.10 -0.24 -0.24 -0.24 17 1 0.23 -0.23 -0.23 -0.13 0.14 0.13 0.11 -0.10 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.42031 545.42031 545.42031 X 0.00000 -0.63130 0.77554 Y 0.00000 0.77554 0.63130 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) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30890 3.30890 3.30890 Zero-point vibrational energy 401179.8 (Joules/Mol) 95.88426 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.00 281.64 281.64 281.64 320.99 (Kelvin) 320.99 390.01 390.01 390.01 884.10 1088.21 1088.21 1088.21 1185.33 1185.33 1185.33 1400.59 1400.59 1457.99 1457.99 1457.99 1959.54 1959.54 1959.54 1998.62 2092.38 2092.38 2092.38 2103.12 2103.12 2131.14 2131.14 2131.14 4407.40 4407.40 4407.40 4410.45 4541.66 4541.66 4542.37 4542.37 4542.37 4545.21 4545.21 4545.21 Zero-point correction= 0.152801 (Hartree/Particle) Thermal correction to Energy= 0.161293 Thermal correction to Enthalpy= 0.162237 Thermal correction to Gibbs Free Energy= 0.123670 Sum of electronic and zero-point Energies= -500.674229 Sum of electronic and thermal Energies= -500.665737 Sum of electronic and thermal Enthalpies= -500.664793 Sum of electronic and thermal Free Energies= -500.703360 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.213 30.244 81.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.435 24.283 20.083 Vibration 1 0.622 1.890 2.535 Vibration 2 0.636 1.846 2.173 Vibration 3 0.636 1.846 2.173 Vibration 4 0.636 1.846 2.173 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.589 Vibration 8 0.675 1.727 1.589 Vibration 9 0.675 1.727 1.589 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.130561D-56 -56.884186 -130.980679 Total V=0 0.250832D+14 13.399383 30.853220 Vib (Bot) 0.318090D-68 -68.497450 -157.721207 Vib (Bot) 1 0.125325D+01 0.098036 0.225737 Vib (Bot) 2 0.102028D+01 0.008719 0.020077 Vib (Bot) 3 0.102028D+01 0.008719 0.020077 Vib (Bot) 4 0.102028D+01 0.008719 0.020077 Vib (Bot) 5 0.885446D+00 -0.052838 -0.121664 Vib (Bot) 6 0.885446D+00 -0.052838 -0.121664 Vib (Bot) 7 0.712563D+00 -0.147177 -0.338887 Vib (Bot) 8 0.712563D+00 -0.147177 -0.338887 Vib (Bot) 9 0.712563D+00 -0.147177 -0.338887 Vib (Bot) 10 0.239378D+00 -0.620916 -1.429713 Vib (V=0) 0.611110D+02 1.786120 4.112692 Vib (V=0) 1 0.184931D+01 0.267009 0.614810 Vib (V=0) 2 0.163621D+01 0.213839 0.492382 Vib (V=0) 3 0.163621D+01 0.213839 0.492382 Vib (V=0) 4 0.163621D+01 0.213839 0.492382 Vib (V=0) 5 0.151686D+01 0.180947 0.416646 Vib (V=0) 6 0.151686D+01 0.180947 0.416646 Vib (V=0) 7 0.137049D+01 0.136875 0.315166 Vib (V=0) 8 0.137049D+01 0.136875 0.315166 Vib (V=0) 9 0.137049D+01 0.136875 0.315166 Vib (V=0) 10 0.105435D+01 0.022984 0.052923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120161D+05 4.079762 9.393999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000004036 0.000004036 0.000004036 3 1 -0.000015989 0.000019652 -0.000015989 4 1 -0.000015989 -0.000015989 0.000019652 5 1 0.000019652 -0.000015989 -0.000015989 6 6 -0.000004036 -0.000004036 0.000004036 7 1 0.000015989 -0.000019652 -0.000015989 8 1 0.000015989 0.000015989 0.000019652 9 1 -0.000019652 0.000015989 -0.000015989 10 6 0.000004036 -0.000004036 -0.000004036 11 1 0.000019652 0.000015989 0.000015989 12 1 -0.000015989 -0.000019652 0.000015989 13 1 -0.000015989 0.000015989 -0.000019652 14 6 -0.000004036 0.000004036 -0.000004036 15 1 -0.000019652 -0.000015989 0.000015989 16 1 0.000015989 0.000019652 0.000015989 17 1 0.000015989 -0.000015989 -0.000019652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019652 RMS 0.000014663 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 Eigenvalues --- 0.00099 0.00153 0.00153 0.00153 0.00423 Eigenvalues --- 0.00423 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03921 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09891 0.09891 Eigenvalues --- 0.09891 0.10177 0.10177 0.10177 0.11147 Eigenvalues --- 0.11147 0.16004 0.16004 0.16004 0.20349 Eigenvalues --- 0.35782 0.35782 0.35782 0.56683 0.65017 Eigenvalues --- 0.65017 0.65017 0.72703 0.72703 0.72703 Eigenvalues --- 0.83517 0.83517 0.83517 0.86492 0.86492 Angle between quadratic step and forces= 32.10 degrees. ClnCor: largest displacement from symmetrization is 7.87D-11 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.44D-16 for atom 2. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Y2 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Z2 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 X3 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Y3 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 Z3 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 X4 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Y4 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Z4 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 X5 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 Y5 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Z5 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 X6 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Y6 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Z6 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 X7 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Y7 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Z7 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 X8 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Y8 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Z8 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 X9 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Y9 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Z9 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 X10 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Y10 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Z10 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 X11 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 Y11 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Z11 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 X12 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Y12 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Z12 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 X13 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Y13 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Z13 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 X14 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Y14 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Z14 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 X15 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Y15 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Z15 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 X16 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Y16 0.80240 0.00002 0.00000 0.00005 0.00005 0.80245 Z16 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 X17 -3.18132 0.00002 0.00000 0.00007 0.00007 -3.18125 Y17 3.18132 -0.00002 0.00000 -0.00007 -0.00007 3.18125 Z17 -0.80240 -0.00002 0.00000 -0.00005 -0.00005 -0.80245 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.819791D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| JP2517|23-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine||PR4+ Frequency||1,1|P,0.,0.,0.|C,1.048705,1.048705, 1.048705|H,1.68348,0.424611,1.68348|H,1.68348,1.68348,0.424611|H,0.424 611,1.68348,1.68348|C,-1.048705,-1.048705,1.048705|H,-1.68348,-0.42461 1,1.68348|H,-1.68348,-1.68348,0.424611|H,-0.424611,-1.68348,1.68348|C, 1.048705,-1.048705,-1.048705|H,0.424611,-1.68348,-1.68348|H,1.68348,-0 .424611,-1.68348|H,1.68348,-1.68348,-0.424611|C,-1.048705,1.048705,-1. 048705|H,-0.424611,1.68348,-1.68348|H,-1.68348,0.424611,-1.68348|H,-1. 68348,1.68348,-0.424611||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8 270304|RMSD=3.377e-009|RMSF=1.466e-005|ZeroPoint=0.1528013|Thermal=0.1 612929|Dipole=0.,0.,0.|DipoleDeriv=1.2528951,0.,0.,0.,1.2528951,0.,0., 0.,1.2528951,-0.2696525,0.0057199,0.0057199,0.0057199,-0.2696525,0.005 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00955430,0.01189801,-0.00920353,-0.00955430,-0.09972226,0.09972226,0.1 4484831||0.,0.,0.,-0.00000404,-0.00000404,-0.00000404,0.00001599,-0.00 001965,0.00001599,0.00001599,0.00001599,-0.00001965,-0.00001965,0.0000 1599,0.00001599,0.00000404,0.00000404,-0.00000404,-0.00001599,0.000019 65,0.00001599,-0.00001599,-0.00001599,-0.00001965,0.00001965,-0.000015 99,0.00001599,-0.00000404,0.00000404,0.00000404,-0.00001965,-0.0000159 9,-0.00001599,0.00001599,0.00001965,-0.00001599,0.00001599,-0.00001599 ,0.00001965,0.00000404,-0.00000404,0.00000404,0.00001965,0.00001599,-0 .00001599,-0.00001599,-0.00001965,-0.00001599,-0.00001599,0.00001599,0 .00001965|||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 11:29:23 2019.