Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4236. 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 15-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_PMe4_FREQ_nosymm.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 nosymm ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- PMe4+ FREQ ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.34537 0.4792 1.48306 H 0.74789 0.48371 1.49065 H -0.70582 1.51133 1.49056 H -0.70566 -0.03035 2.38075 C -2.76712 -0.37701 0. H -3.13961 0.65087 0.00002 H -3.13982 -0.89086 -0.89014 H -3.13982 -0.89089 0.89011 C -0.34538 -2.08964 0. H -0.70574 -2.61223 -0.89012 H 0.74788 -2.09848 0. H -0.70573 -2.61223 0.89013 C -0.34536 0.47919 -1.48306 H -0.70595 1.51128 -1.49064 H 0.74789 0.48385 -1.49057 H -0.70552 -0.03045 -2.38075 P -0.95072 -0.37713 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 -0.345365 0.479196 1.483063 2 1 0 0.747887 0.483709 1.490654 3 1 0 -0.705820 1.511332 1.490555 4 1 0 -0.705656 -0.030354 2.380746 5 6 0 -2.767115 -0.377009 -0.000002 6 1 0 -3.139612 0.650870 0.000016 7 1 0 -3.139816 -0.890861 -0.890135 8 1 0 -3.139818 -0.890894 0.890111 9 6 0 -0.345376 -2.089640 0.000002 10 1 0 -0.705735 -2.612231 -0.890124 11 1 0 0.747883 -2.098478 -0.000003 12 1 0 -0.705727 -2.612227 0.890134 13 6 0 -0.345361 0.479194 -1.483063 14 1 0 -0.705948 1.511283 -1.490637 15 1 0 0.747891 0.483847 -1.490571 16 1 0 -0.705519 -0.030450 -2.380746 17 15 0 -0.950724 -0.377127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093291 1.780256 1.780235 0.000000 5 C 2.966048 3.913838 3.168048 3.168240 0.000000 6 H 3.168078 4.166844 2.980846 3.472187 1.093293 7 H 3.913832 4.761495 4.166840 4.167046 1.093292 8 H 3.168234 4.167066 3.472113 2.981219 1.093292 9 C 2.966208 3.168500 3.913907 3.168344 2.966130 10 H 3.913924 4.167249 4.761450 4.167095 3.168252 11 H 3.168451 2.981568 4.167223 3.472446 3.913907 12 H 3.168331 3.472526 4.167043 2.981274 3.168259 13 C 2.966126 3.168313 3.168224 3.913882 2.966049 14 H 3.168298 3.472411 2.981192 4.167043 3.167972 15 H 3.168238 2.981225 3.472191 4.167049 3.913839 16 H 3.913882 4.167072 4.167021 4.761492 3.168316 17 P 1.816377 2.418340 2.418266 2.418318 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.913841 3.168329 3.168311 0.000000 10 H 4.167005 2.981252 3.472319 1.093291 0.000000 11 H 4.761463 4.167119 4.167107 1.093295 1.780242 12 H 4.167002 3.472355 2.981239 1.093291 1.780258 13 C 3.168096 3.168216 3.913833 2.966208 3.168336 14 H 2.980785 3.471975 4.166790 3.913906 4.167011 15 H 4.166824 4.167087 4.761496 3.168576 3.472645 16 H 3.472324 2.981280 4.167095 3.168269 2.981199 17 P 2.418266 2.418344 2.418344 1.816355 2.418270 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168445 3.913925 0.000000 14 H 4.167252 4.761450 1.093292 0.000000 15 H 2.981643 4.167306 1.093288 1.780245 0.000000 16 H 3.472327 4.167041 1.093291 1.780234 1.780257 17 P 2.418329 2.418271 1.816377 2.418265 2.418341 16 17 16 H 0.000000 17 P 2.418318 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091612 3.3090395 3.3089232 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812262767 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827011719 A.U. after 11 cycles NFock= 11 Conv=0.65D-09 -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 0.10546299D+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 canonical form, NReq=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.73D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.49D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.09D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.21D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.65D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 269 with 54 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. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377517 0.377511 0.377515 -0.032272 -0.001796 2 H 0.377517 0.484052 -0.016360 -0.016359 0.001668 0.000006 3 H 0.377511 -0.016360 0.484061 -0.016362 -0.001796 0.000786 4 H 0.377515 -0.016359 -0.016362 0.484054 -0.001795 -0.000137 5 C -0.032272 0.001668 -0.001796 -0.001795 5.135750 0.377512 6 H -0.001796 0.000006 0.000786 -0.000137 0.377512 0.484064 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.016360 8 H -0.001795 0.000006 -0.000137 0.000785 0.377515 -0.016360 9 C -0.032263 -0.001794 0.001668 -0.001795 -0.032268 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.000006 11 H -0.001794 0.000785 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001795 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032267 -0.001795 -0.001796 0.001668 -0.032272 -0.001796 14 H -0.001795 -0.000137 0.000785 0.000006 -0.001797 0.000786 15 H -0.001795 0.000785 -0.000137 0.000006 0.001668 0.000006 16 H 0.001668 0.000006 0.000006 -0.000029 -0.001794 -0.000137 17 P 0.345291 -0.021438 -0.021431 -0.021434 0.345296 -0.021434 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032263 0.001668 -0.001794 -0.001795 2 H -0.000029 0.000006 -0.001794 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001795 0.000006 -0.000137 0.000785 5 C 0.377515 0.377515 -0.032268 -0.001796 0.001668 -0.001796 6 H -0.016360 -0.016360 0.001668 0.000006 -0.000029 0.000006 7 H 0.484057 -0.016360 -0.001795 0.000785 0.000006 -0.000137 8 H -0.016360 0.484057 -0.001795 -0.000137 0.000006 0.000785 9 C -0.001795 -0.001795 5.135733 0.377514 0.377515 0.377514 10 H 0.000785 -0.000137 0.377514 0.484051 -0.016361 -0.016359 11 H 0.000006 0.000006 0.377515 -0.016361 0.484051 -0.016361 12 H -0.000137 0.000785 0.377514 -0.016359 -0.016361 0.484051 13 C -0.001795 0.001668 -0.032263 -0.001795 -0.001794 0.001668 14 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001793 -0.000137 0.000784 0.000006 16 H 0.000785 0.000006 -0.001796 0.000785 -0.000137 0.000006 17 P -0.021435 -0.021435 0.345288 -0.021433 -0.021436 -0.021433 13 14 15 16 17 1 C -0.032267 -0.001795 -0.001795 0.001668 0.345291 2 H -0.001795 -0.000137 0.000785 0.000006 -0.021438 3 H -0.001796 0.000785 -0.000137 0.000006 -0.021431 4 H 0.001668 0.000006 0.000006 -0.000029 -0.021434 5 C -0.032272 -0.001797 0.001668 -0.001794 0.345296 6 H -0.001796 0.000786 0.000006 -0.000137 -0.021434 7 H -0.001795 -0.000137 0.000006 0.000785 -0.021435 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021435 9 C -0.032263 0.001668 -0.001793 -0.001796 0.345288 10 H -0.001795 0.000006 -0.000137 0.000785 -0.021433 11 H -0.001794 0.000006 0.000784 -0.000137 -0.021436 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021433 13 C 5.135742 0.377511 0.377518 0.377515 0.345291 14 H 0.377511 0.484061 -0.016360 -0.016362 -0.021431 15 H 0.377518 -0.016360 0.484052 -0.016359 -0.021438 16 H 0.377515 -0.016362 -0.016359 0.484054 -0.021434 17 P 0.345291 -0.021431 -0.021438 -0.021434 13.150634 Mulliken charges: 1 1 C -0.511010 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511008 6 H 0.193212 7 H 0.193216 8 H 0.193216 9 C -0.511007 10 H 0.193222 11 H 0.193224 12 H 0.193222 13 C -0.511010 14 H 0.193216 15 H 0.193219 16 H 0.193219 17 P 0.725412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068645 5 C 0.068637 9 C 0.068661 13 C 0.068646 17 P 0.725412 APT charges: 1 1 C -0.269678 2 H 0.068832 3 H 0.068822 4 H 0.068829 5 C -0.269655 6 H 0.068810 7 H 0.068821 8 H 0.068820 9 C -0.269685 10 H 0.068824 11 H 0.068836 12 H 0.068825 13 C -0.269678 14 H 0.068822 15 H 0.068833 16 H 0.068829 17 P 1.252794 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063195 5 C -0.063204 9 C -0.063200 13 C -0.063194 17 P 1.252794 Electronic spatial extent (au): = 789.9047 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5666 Y= -1.8113 Z= 0.0000 Tot= 4.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9229 YY= -30.5804 ZZ= -31.2639 XY= 1.7219 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6662 YY= -0.9913 ZZ= -1.6749 XY= 1.7219 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 82.7609 YYY= 33.4864 ZZZ= 0.0000 XYY= 30.2216 XXY= 10.1527 XXZ= 0.0002 XZZ= 30.8708 YZZ= 13.4090 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.0153 YYYY= -259.1635 ZZZZ= -235.0192 XXXY= -31.2032 XXXZ= 0.0000 YYYX= -38.7121 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0005 XXYY= -116.5512 XXZZ= -112.7220 YYZZ= -84.0097 XXYZ= -0.0005 YYXZ= 0.0002 ZZXY= -7.6036 N-N= 2.626812262767D+02 E-N=-1.693579598824D+03 KE= 4.978543043613D+02 Exact polarizability: 60.518 0.000 60.519 0.000 0.000 60.518 Approx polarizability: 83.288 -0.001 83.291 0.000 0.000 83.290 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6503 -0.0013 0.0023 0.0024 5.1085 7.5822 Low frequencies --- 156.4385 192.0306 192.2693 Diagonal vibrational polarizability: 3.5392298 3.5380346 3.5376718 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 A A A Frequencies -- 156.4380 192.0306 192.2692 Red. masses -- 1.0078 1.0256 1.0255 Frc consts -- 0.0145 0.0223 0.0223 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 2 1 0.00 0.25 -0.15 -0.01 -0.34 0.21 -0.01 0.26 -0.13 3 1 -0.24 -0.08 0.15 0.31 0.12 -0.21 -0.24 -0.06 0.11 4 1 0.24 -0.17 0.00 -0.35 0.24 0.00 0.21 -0.13 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 -0.29 -0.02 -0.03 0.00 0.00 0.00 0.39 7 1 0.00 -0.25 0.14 0.01 -0.03 0.00 0.01 0.35 -0.22 8 1 0.00 0.25 0.14 0.01 -0.03 0.00 -0.01 -0.35 -0.22 9 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.02 10 1 0.23 0.08 -0.14 0.03 0.00 0.00 -0.11 -0.05 0.10 11 1 0.00 0.00 0.28 0.02 0.03 0.00 0.00 0.00 -0.11 12 1 -0.23 -0.08 -0.14 0.03 0.00 0.00 0.11 0.05 0.10 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 14 1 0.24 0.08 0.15 0.31 0.12 0.21 0.24 0.06 0.12 15 1 0.00 -0.25 -0.15 -0.01 -0.34 -0.21 0.01 -0.26 -0.13 16 1 -0.24 0.17 0.00 -0.35 0.24 0.00 -0.21 0.13 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 192.7376 221.3731 221.4369 Red. masses -- 1.0255 2.3359 2.3364 Frc consts -- 0.0224 0.0674 0.0675 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.08 -0.12 0.10 0.14 -0.10 0.00 2 1 0.02 -0.07 0.02 -0.08 -0.12 0.21 0.15 -0.21 -0.12 3 1 0.09 0.04 -0.07 -0.09 -0.12 0.21 0.25 -0.07 0.12 4 1 -0.05 0.08 0.00 -0.16 -0.24 0.00 0.20 -0.14 0.00 5 6 0.00 0.00 0.02 0.00 0.17 0.00 0.00 0.00 -0.17 6 1 0.00 0.00 0.31 0.17 0.24 0.00 0.00 0.00 -0.24 7 1 -0.01 0.25 -0.12 -0.09 0.24 0.00 0.15 0.00 -0.24 8 1 0.01 -0.25 -0.12 -0.09 0.24 0.00 -0.15 0.00 -0.24 9 6 0.00 0.00 0.01 0.16 0.06 0.00 0.00 0.00 0.17 10 1 0.39 0.13 -0.23 0.26 0.00 0.00 0.04 -0.14 0.24 11 1 0.00 0.00 0.49 0.17 0.24 0.00 0.00 0.00 0.24 12 1 -0.39 -0.13 -0.23 0.26 0.00 0.00 -0.05 0.14 0.24 13 6 -0.02 -0.01 -0.01 -0.08 -0.12 -0.10 -0.14 0.10 0.00 14 1 -0.09 -0.04 -0.07 -0.10 -0.12 -0.21 -0.25 0.07 0.12 15 1 -0.02 0.07 0.02 -0.08 -0.12 -0.21 -0.15 0.21 -0.12 16 1 0.05 -0.08 0.00 -0.16 -0.24 0.00 -0.20 0.14 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 268.9007 269.3122 269.4171 Red. masses -- 2.4724 2.4733 2.4738 Frc consts -- 0.1053 0.1057 0.1058 IR Inten -- 1.7681 1.7691 1.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.09 -0.08 -0.11 -0.05 -0.06 0.09 -0.10 2 1 0.12 -0.16 -0.33 -0.08 -0.12 0.06 -0.06 0.21 -0.08 3 1 0.24 0.01 -0.04 -0.08 -0.12 0.06 -0.16 0.06 -0.34 4 1 0.25 0.02 0.00 -0.16 -0.22 -0.14 -0.03 0.25 0.00 5 6 -0.14 0.02 0.00 0.00 0.00 0.15 0.02 0.15 0.00 6 1 -0.11 0.03 0.00 0.00 0.00 0.26 0.29 0.25 0.00 7 1 -0.15 0.03 0.00 -0.24 -0.01 0.25 -0.12 0.26 0.00 8 1 -0.15 0.03 0.00 0.24 0.00 0.25 -0.12 0.26 0.00 9 6 0.13 0.08 0.00 0.00 0.00 0.15 0.08 -0.12 0.00 10 1 0.27 -0.01 0.00 0.07 -0.22 0.25 0.11 -0.14 0.00 11 1 0.13 0.36 0.00 0.00 0.00 0.26 0.08 -0.05 0.00 12 1 0.27 -0.01 0.00 -0.08 0.22 0.25 0.11 -0.14 0.00 13 6 0.11 -0.04 0.09 0.08 0.11 -0.05 -0.06 0.09 0.10 14 1 0.24 0.01 0.04 0.08 0.12 0.06 -0.16 0.06 0.34 15 1 0.12 -0.16 0.33 0.08 0.12 0.06 -0.06 0.21 0.08 16 1 0.25 0.02 0.00 0.16 0.22 -0.14 -0.03 0.26 0.00 17 15 -0.13 -0.01 0.00 0.00 0.00 -0.13 0.01 -0.13 0.00 10 11 12 A A A Frequencies -- 614.4331 754.9230 754.9817 Red. masses -- 3.9109 3.5817 3.5813 Frc consts -- 0.8699 1.2027 1.2027 IR Inten -- 0.0000 4.2155 4.2174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 0.01 0.07 0.15 -0.10 -0.15 -0.20 2 1 -0.09 -0.12 -0.20 0.02 -0.02 -0.09 -0.10 -0.13 -0.32 3 1 -0.08 -0.12 -0.20 0.14 0.11 0.13 -0.09 -0.14 -0.32 4 1 -0.08 -0.11 -0.20 0.18 0.16 0.27 -0.02 -0.03 -0.10 5 6 0.26 0.00 0.00 0.30 -0.02 0.00 0.00 0.00 0.05 6 1 0.25 0.00 0.00 0.41 0.02 0.00 0.00 0.00 -0.09 7 1 0.25 0.00 0.00 0.26 0.03 -0.01 0.25 0.02 -0.06 8 1 0.25 0.00 0.00 0.26 0.03 0.00 -0.25 -0.02 -0.06 9 6 -0.09 0.24 0.00 -0.05 -0.01 0.00 0.00 0.00 0.05 10 1 -0.08 0.23 0.00 0.12 -0.10 -0.02 -0.07 0.24 -0.06 11 1 -0.09 0.23 0.00 -0.05 0.30 0.00 0.00 0.00 -0.09 12 1 -0.08 0.23 0.00 0.12 -0.10 0.02 0.07 -0.24 -0.06 13 6 -0.09 -0.12 0.21 0.01 0.07 -0.15 0.10 0.15 -0.20 14 1 -0.08 -0.12 0.20 0.14 0.11 -0.13 0.09 0.14 -0.32 15 1 -0.09 -0.12 0.20 0.02 -0.02 0.09 0.10 0.13 -0.32 16 1 -0.08 -0.11 0.20 0.18 0.16 -0.27 0.02 0.03 -0.10 17 15 0.00 0.00 0.00 -0.17 -0.06 0.00 0.00 0.00 0.18 13 14 15 A A A Frequencies -- 755.2414 821.7864 822.0922 Red. masses -- 3.5842 1.1709 1.1709 Frc consts -- 1.2045 0.4659 0.4663 IR Inten -- 4.2344 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.10 0.06 0.01 -0.03 -0.04 0.02 0.00 2 1 0.06 0.19 0.17 0.05 0.14 0.37 -0.03 -0.16 -0.17 3 1 -0.08 -0.04 -0.15 -0.15 -0.06 0.04 0.14 0.08 0.17 4 1 0.03 0.17 0.18 -0.23 -0.15 -0.23 0.08 -0.06 0.00 5 6 -0.12 -0.05 0.00 0.00 0.00 0.07 0.00 -0.07 0.00 6 1 0.15 0.05 0.00 0.00 0.00 -0.17 0.45 0.10 0.00 7 1 -0.25 0.08 -0.02 0.38 0.04 -0.12 -0.23 0.16 -0.04 8 1 -0.25 0.08 0.02 -0.38 -0.04 -0.12 -0.23 0.16 0.04 9 6 -0.11 0.31 0.00 0.00 0.00 -0.01 0.07 0.03 0.00 10 1 -0.11 0.31 0.00 0.02 -0.05 0.01 -0.23 0.16 0.04 11 1 -0.11 0.31 0.00 0.00 0.00 0.03 0.06 -0.46 0.00 12 1 -0.11 0.31 0.00 -0.02 0.05 0.01 -0.23 0.16 -0.04 13 6 0.06 0.01 -0.10 -0.06 -0.01 -0.03 -0.04 0.02 0.00 14 1 -0.08 -0.04 0.15 0.15 0.06 0.04 0.14 0.08 -0.17 15 1 0.06 0.19 -0.17 -0.05 -0.14 0.37 -0.03 -0.16 0.17 16 1 0.03 0.17 -0.18 0.23 0.15 -0.23 0.08 -0.06 0.00 17 15 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.1845 972.0336 972.0845 Red. masses -- 1.1710 1.3000 1.3001 Frc consts -- 0.4664 0.7237 0.7238 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 -0.07 0.05 0.00 0.04 0.05 -0.05 2 1 -0.01 -0.18 0.01 -0.06 -0.22 -0.24 0.03 -0.01 0.22 3 1 0.13 0.10 0.37 0.19 0.13 0.24 -0.02 0.03 0.22 4 1 -0.04 -0.25 -0.21 0.11 -0.08 0.00 -0.15 -0.22 -0.27 5 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 -0.08 0.00 6 1 0.00 0.00 0.04 0.00 0.00 -0.14 0.37 0.06 0.00 7 1 -0.08 0.00 0.02 0.32 0.04 -0.08 -0.19 0.12 -0.03 8 1 0.08 0.00 0.02 -0.32 -0.04 -0.08 -0.19 0.12 0.04 9 6 0.00 0.00 0.07 0.00 0.00 -0.08 -0.08 -0.03 0.00 10 1 -0.10 0.38 -0.12 0.07 -0.32 0.08 0.17 -0.14 -0.04 11 1 0.00 0.00 -0.18 0.00 0.00 0.14 -0.07 0.37 0.00 12 1 0.10 -0.38 -0.12 -0.07 0.32 0.08 0.17 -0.14 0.04 13 6 0.01 -0.06 -0.03 0.07 -0.05 0.00 0.04 0.05 0.05 14 1 -0.12 -0.10 0.37 -0.19 -0.13 0.24 -0.02 0.03 -0.22 15 1 0.01 0.18 0.01 0.06 0.22 -0.24 0.03 -0.01 -0.22 16 1 0.04 0.25 -0.21 -0.11 0.08 0.00 -0.15 -0.22 0.27 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1012.9349 1012.9916 1013.0538 Red. masses -- 1.5950 1.5947 1.5945 Frc consts -- 0.9642 0.9642 0.9641 IR Inten -- 77.7104 77.7077 77.7101 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.01 -0.02 -0.03 0.06 0.03 0.07 -0.03 2 1 0.08 0.27 0.32 -0.01 0.05 -0.12 0.03 -0.07 0.19 3 1 -0.24 -0.15 -0.22 0.05 0.00 -0.12 0.02 0.06 0.30 4 1 -0.19 0.07 -0.05 0.12 0.17 0.22 -0.10 -0.21 -0.23 5 6 0.03 -0.04 0.00 0.00 0.00 0.10 0.01 0.09 0.00 6 1 0.23 0.03 0.00 0.00 0.00 -0.20 -0.38 -0.06 0.00 7 1 -0.04 0.06 -0.03 0.38 0.06 -0.10 0.22 -0.15 0.05 8 1 -0.04 0.06 0.03 -0.38 -0.06 -0.10 0.22 -0.15 -0.05 9 6 0.08 0.00 0.00 0.00 0.00 0.10 0.06 0.05 0.00 10 1 -0.15 0.08 0.05 -0.07 0.38 -0.10 -0.17 0.14 0.03 11 1 0.07 -0.36 0.00 0.00 0.00 -0.20 0.05 -0.26 0.00 12 1 -0.15 0.08 -0.05 0.07 -0.38 -0.10 -0.17 0.14 -0.03 13 6 0.09 -0.04 0.01 0.02 0.03 0.06 0.03 0.07 0.03 14 1 -0.24 -0.15 0.22 -0.05 0.00 -0.12 0.02 0.06 -0.30 15 1 0.08 0.27 -0.32 0.01 -0.05 -0.12 0.03 -0.07 -0.19 16 1 -0.19 0.07 0.05 -0.12 -0.17 0.22 -0.10 -0.21 0.23 17 15 -0.09 0.04 0.00 0.00 0.00 -0.09 -0.04 -0.09 0.00 22 23 24 A A A Frequencies -- 1360.5881 1360.5911 1360.8815 Red. masses -- 1.2063 1.2063 1.2061 Frc consts -- 1.3157 1.3157 1.3160 IR Inten -- 21.0741 21.0333 21.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.03 0.04 0.08 -0.01 -0.02 -0.03 2 1 -0.02 0.12 0.20 0.03 -0.20 -0.36 -0.01 0.09 0.11 3 1 0.13 0.03 0.19 -0.19 -0.04 -0.36 0.07 0.01 0.13 4 1 0.12 0.15 0.12 -0.21 -0.29 -0.21 0.05 0.11 0.08 5 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 6 1 0.41 0.17 0.00 -0.02 -0.01 -0.02 -0.19 -0.09 0.00 7 1 0.41 -0.08 -0.16 -0.02 0.02 0.00 -0.19 0.06 0.06 8 1 0.41 -0.08 0.16 -0.02 -0.01 -0.01 -0.19 0.06 -0.06 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.11 0.00 10 1 -0.01 0.04 -0.03 0.01 0.00 0.00 -0.24 0.39 -0.17 11 1 0.00 0.05 0.00 0.00 0.00 -0.02 0.03 0.49 0.00 12 1 -0.01 0.04 0.03 -0.01 -0.01 0.00 -0.24 0.39 0.17 13 6 -0.02 -0.03 0.05 -0.03 -0.04 0.08 -0.01 -0.02 0.03 14 1 0.15 0.03 -0.22 0.18 0.04 -0.35 0.07 0.01 -0.12 15 1 -0.02 0.14 -0.23 -0.02 0.18 -0.35 -0.01 0.09 -0.11 16 1 0.14 0.18 -0.14 0.19 0.28 -0.20 0.05 0.11 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.2209 1453.6632 1453.7970 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3448 1.3061 1.3064 IR Inten -- 0.0001 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.02 0.02 -0.02 -0.02 0.02 -0.01 2 1 -0.02 0.14 0.25 0.02 -0.35 0.02 -0.01 -0.19 0.25 3 1 0.14 0.03 0.25 -0.37 -0.12 0.16 -0.05 0.01 -0.19 4 1 0.14 0.20 0.15 0.02 0.22 0.10 0.32 -0.15 0.03 5 6 0.06 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 1 -0.26 -0.11 0.00 0.00 0.00 -0.36 0.00 0.00 0.27 7 1 -0.26 0.06 0.10 -0.14 0.19 -0.03 0.11 -0.14 0.02 8 1 -0.26 0.06 -0.10 0.14 -0.19 -0.03 -0.11 0.14 0.02 9 6 -0.02 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.04 10 1 0.14 -0.23 0.10 0.08 -0.03 -0.01 0.27 -0.08 -0.03 11 1 -0.02 -0.29 0.00 0.00 0.00 -0.13 0.00 0.00 -0.42 12 1 0.14 -0.23 -0.10 -0.08 0.03 -0.01 -0.27 0.08 -0.03 13 6 -0.02 -0.03 0.05 -0.02 -0.02 -0.02 0.02 -0.02 -0.01 14 1 0.14 0.03 -0.25 0.37 0.12 0.16 0.05 -0.01 -0.19 15 1 -0.02 0.14 -0.25 -0.02 0.35 0.02 0.01 0.19 0.25 16 1 0.14 0.20 -0.15 -0.02 -0.22 0.10 -0.32 0.15 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.8145 1461.2307 1461.2798 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3125 1.3126 IR Inten -- 0.0002 0.0005 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.02 -0.02 0.00 2 1 -0.01 -0.06 0.16 -0.01 0.32 -0.07 0.02 0.07 -0.23 3 1 0.04 0.03 -0.16 0.30 0.10 -0.08 -0.07 -0.04 0.23 4 1 0.21 -0.15 0.00 -0.09 -0.14 -0.09 -0.29 0.21 0.00 5 6 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 6 1 -0.20 -0.10 0.00 0.17 0.08 0.00 0.00 0.00 0.36 7 1 0.10 0.31 -0.24 -0.08 -0.25 0.19 0.15 -0.19 0.03 8 1 0.10 0.31 0.24 -0.08 -0.25 -0.19 -0.15 0.19 0.03 9 6 0.04 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.03 10 1 -0.25 -0.20 0.24 -0.21 -0.16 0.19 0.23 -0.08 -0.03 11 1 0.03 0.22 0.00 0.02 0.19 0.00 0.00 0.00 -0.36 12 1 -0.26 -0.20 -0.24 -0.21 -0.16 -0.19 -0.23 0.08 -0.03 13 6 -0.02 0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.02 0.00 14 1 0.04 0.03 0.16 0.30 0.10 0.08 0.07 0.04 0.23 15 1 -0.01 -0.06 -0.16 -0.01 0.32 0.07 -0.02 -0.07 -0.23 16 1 0.21 -0.15 0.00 -0.09 -0.14 0.09 0.29 -0.21 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.7922 1480.8192 1480.8916 Red. masses -- 1.0411 1.0410 1.0411 Frc consts -- 1.3450 1.3450 1.3452 IR Inten -- 25.6210 25.5944 25.6051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.03 0.02 0.00 2 1 0.01 -0.23 0.03 0.00 0.32 -0.13 -0.02 -0.03 0.27 3 1 -0.22 -0.07 0.03 0.28 0.09 -0.02 0.12 0.06 -0.30 4 1 0.06 0.09 0.06 -0.17 -0.10 -0.10 0.33 -0.27 -0.02 5 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.43 -0.21 -0.10 0.00 0.08 0.04 0.00 7 1 0.19 -0.23 0.03 0.09 0.28 -0.21 -0.06 -0.12 0.10 8 1 -0.19 0.23 0.03 0.09 0.28 0.21 -0.06 -0.12 -0.10 9 6 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.29 0.10 0.03 0.18 0.13 -0.16 0.17 0.16 -0.17 11 1 0.00 0.00 0.44 -0.02 -0.18 0.00 -0.02 -0.16 0.00 12 1 0.28 -0.10 0.03 0.18 0.13 0.16 0.17 0.16 0.17 13 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.02 0.00 14 1 0.22 0.07 0.03 0.28 0.09 0.02 0.12 0.06 0.30 15 1 -0.01 0.23 0.03 0.00 0.32 0.13 -0.02 -0.03 -0.27 16 1 -0.06 -0.09 0.06 -0.17 -0.10 0.10 0.33 -0.27 0.02 17 15 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3063.6623 3063.6683 3063.6944 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7129 5.7130 IR Inten -- 4.8755 4.8795 4.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.02 0.03 0.00 0.00 0.01 2 1 -0.28 0.00 0.00 -0.40 0.00 0.00 -0.12 0.00 0.00 3 1 0.09 -0.26 0.00 0.14 -0.38 0.00 0.04 -0.10 0.00 4 1 0.10 0.14 -0.23 0.13 0.19 -0.32 0.04 0.05 -0.09 5 6 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 6 1 -0.14 0.40 0.00 0.01 -0.02 0.00 0.08 -0.24 0.00 7 1 -0.14 -0.20 -0.35 0.01 0.01 0.02 0.09 0.13 0.22 8 1 -0.14 -0.20 0.35 0.00 0.01 -0.01 0.09 0.13 -0.22 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 10 1 -0.03 -0.05 -0.08 0.00 0.00 0.01 -0.17 -0.23 -0.40 11 1 0.11 0.00 0.00 0.00 0.00 0.00 0.49 0.01 0.00 12 1 -0.03 -0.05 0.08 0.00 0.00 0.00 -0.17 -0.23 0.40 13 6 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.00 0.00 -0.01 14 1 0.08 -0.23 0.00 -0.14 0.39 0.00 0.04 -0.10 0.00 15 1 -0.25 0.00 0.00 0.42 0.00 0.00 -0.12 0.00 0.00 16 1 0.09 0.12 0.21 -0.14 -0.20 -0.34 0.04 0.06 0.10 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3065.7504 3156.9925 3157.0424 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7219 6.4934 6.4936 IR Inten -- 0.0000 0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 0.03 -0.03 -0.04 0.03 0.00 2 1 0.29 0.00 0.00 -0.21 0.01 -0.01 0.38 0.01 0.00 3 1 -0.10 0.27 0.00 0.07 -0.18 -0.01 0.11 -0.34 0.00 4 1 -0.10 -0.14 0.23 -0.13 -0.19 0.33 0.00 0.02 -0.02 5 6 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.04 6 1 -0.09 0.27 0.00 -0.14 0.38 0.00 0.00 0.00 0.01 7 1 -0.09 -0.14 -0.24 0.07 0.09 0.17 -0.11 -0.16 -0.26 8 1 -0.09 -0.14 0.24 0.07 0.09 -0.17 0.11 0.16 -0.26 9 6 -0.01 0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.05 10 1 -0.10 -0.13 -0.24 0.06 0.10 0.17 0.12 0.17 0.28 11 1 0.29 0.00 0.00 0.41 0.00 0.00 0.00 0.00 -0.01 12 1 -0.10 -0.13 0.24 0.06 0.10 -0.17 -0.12 -0.16 0.28 13 6 -0.01 -0.01 0.02 0.02 0.03 0.03 0.04 -0.03 0.00 14 1 -0.10 0.27 0.00 0.07 -0.18 0.01 -0.11 0.34 0.00 15 1 0.29 0.00 0.00 -0.21 0.01 0.01 -0.38 -0.01 0.00 16 1 -0.10 -0.14 -0.23 -0.13 -0.19 -0.33 0.00 -0.02 -0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.4645 3157.5014 3157.5590 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4837 6.4839 IR Inten -- 0.0001 0.0006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.04 -0.02 0.03 0.01 -0.04 0.02 2 1 0.25 0.00 0.00 0.39 0.00 0.01 -0.12 -0.01 0.00 3 1 0.08 -0.24 0.00 -0.01 0.00 0.00 -0.14 0.40 0.01 4 1 -0.01 0.00 0.00 0.13 0.19 -0.32 0.11 0.14 -0.25 5 6 0.00 -0.06 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 6 1 -0.17 0.47 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 0.11 0.21 0.15 0.21 0.35 -0.04 -0.06 -0.10 8 1 0.09 0.11 -0.21 -0.15 -0.21 0.35 0.04 0.06 -0.10 9 6 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 10 1 -0.07 -0.12 -0.20 -0.02 -0.02 -0.04 0.15 0.21 0.35 11 1 -0.49 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 -0.07 -0.12 0.20 0.02 0.02 -0.04 -0.15 -0.21 0.35 13 6 -0.03 0.02 0.00 0.04 0.02 0.03 -0.01 0.04 0.02 14 1 0.08 -0.24 0.00 0.01 0.00 0.00 0.14 -0.40 0.01 15 1 0.24 0.00 0.00 -0.39 0.00 0.01 0.12 0.01 0.00 16 1 -0.01 0.00 0.00 -0.13 -0.19 -0.32 -0.11 -0.14 -0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.3873 3159.4377 3159.4470 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4961 6.4963 6.4963 IR Inten -- 3.7197 3.7174 3.7175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.02 -0.05 0.02 0.01 0.02 -0.02 2 1 0.43 0.00 0.01 -0.21 -0.01 0.00 -0.13 0.00 0.00 3 1 0.03 -0.09 0.00 -0.16 0.45 0.01 0.05 -0.13 0.00 4 1 0.10 0.15 -0.26 0.09 0.11 -0.21 -0.09 -0.13 0.24 5 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 -0.06 6 1 -0.05 0.13 0.00 -0.16 0.44 0.00 0.00 0.00 -0.01 7 1 0.03 0.03 0.06 0.08 0.10 0.19 0.15 0.21 0.35 8 1 0.03 0.04 -0.07 0.08 0.10 -0.19 -0.15 -0.21 0.35 9 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 10 1 0.07 0.12 0.20 0.00 0.01 0.01 0.15 0.21 0.35 11 1 0.50 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 12 1 0.08 0.12 -0.21 0.01 0.01 -0.01 -0.15 -0.21 0.35 13 6 -0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.01 -0.02 -0.02 14 1 0.03 -0.10 0.00 -0.15 0.45 -0.01 -0.05 0.13 0.00 15 1 0.43 0.00 -0.01 -0.22 -0.01 0.00 0.13 0.00 0.00 16 1 0.10 0.15 0.26 0.09 0.11 0.20 0.10 0.13 0.24 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 -- 545.37723 545.39729 545.41647 X -0.17492 -0.00278 0.98458 Y 0.98458 0.00038 0.17492 Z -0.00086 1.00000 0.00267 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15880 Rotational constants (GHZ): 3.30916 3.30904 3.30892 Zero-point vibrational energy 400933.4 (Joules/Mol) 95.82539 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.08 276.29 276.63 277.31 318.51 (Kelvin) 318.60 386.89 387.48 387.63 884.03 1086.16 1086.25 1086.62 1182.37 1182.81 1182.94 1398.54 1398.61 1457.39 1457.47 1457.56 1957.58 1957.58 1958.00 1997.34 2091.49 2091.69 2091.71 2102.38 2102.45 2130.53 2130.57 2130.67 4407.92 4407.93 4407.97 4410.93 4542.20 4542.27 4542.88 4542.93 4543.02 4545.65 4545.72 4545.73 Zero-point correction= 0.152707 (Hartree/Particle) Thermal correction to Energy= 0.161240 Thermal correction to Enthalpy= 0.162184 Thermal correction to Gibbs Free Energy= 0.121162 Sum of electronic and zero-point Energies= -500.674304 Sum of electronic and thermal Energies= -500.665772 Sum of electronic and thermal Enthalpies= -500.664828 Sum of electronic and thermal Free Energies= -500.705849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.179 30.302 86.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.402 24.340 20.311 Vibration 1 0.620 1.895 2.592 Vibration 2 0.634 1.851 2.208 Vibration 3 0.634 1.851 2.206 Vibration 4 0.635 1.850 2.201 Vibration 5 0.648 1.809 1.948 Vibration 6 0.648 1.808 1.947 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.730 1.601 Vibration 9 0.674 1.729 1.600 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.185896D-55 -55.730730 -128.324749 Total V=0 0.323356D+15 14.509681 33.409776 Vib (Bot) 0.377444D-68 -68.423147 -157.550119 Vib (Bot) 1 0.129371D+01 0.111836 0.257511 Vib (Bot) 2 0.104146D+01 0.017642 0.040622 Vib (Bot) 3 0.104007D+01 0.017065 0.039293 Vib (Bot) 4 0.103737D+01 0.015933 0.036687 Vib (Bot) 5 0.893015D+00 -0.049141 -0.113151 Vib (Bot) 6 0.892734D+00 -0.049278 -0.113466 Vib (Bot) 7 0.719112D+00 -0.143204 -0.329738 Vib (Bot) 8 0.717863D+00 -0.143958 -0.331477 Vib (Bot) 9 0.717545D+00 -0.144151 -0.331919 Vib (Bot) 10 0.239406D+00 -0.620864 -1.429593 Vib (V=0) 0.656545D+02 1.817264 4.184406 Vib (V=0) 1 0.188697D+01 0.275764 0.634970 Vib (V=0) 2 0.165526D+01 0.218867 0.503961 Vib (V=0) 3 0.165402D+01 0.218540 0.503207 Vib (V=0) 4 0.165158D+01 0.217899 0.501731 Vib (V=0) 5 0.152346D+01 0.182832 0.420986 Vib (V=0) 6 0.152322D+01 0.182762 0.420825 Vib (V=0) 7 0.137585D+01 0.138573 0.319075 Vib (V=0) 8 0.137483D+01 0.138249 0.318330 Vib (V=0) 9 0.137457D+01 0.138167 0.318140 Vib (V=0) 10 0.105436D+01 0.022989 0.052934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144183D+06 5.158916 11.878842 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000893 -0.000000251 -0.000000282 2 1 0.000000527 0.000000127 -0.000000484 3 1 -0.000000024 -0.000000336 0.000000471 4 1 0.000000734 -0.000000922 0.000000420 5 6 -0.000000641 0.000001626 -0.000000244 6 1 0.000000398 0.000001358 0.000000028 7 1 -0.000000265 0.000000905 -0.000000076 8 1 -0.000000250 0.000000950 0.000000126 9 6 -0.000002403 0.000000518 0.000000227 10 1 -0.000001097 -0.000000217 -0.000000220 11 1 -0.000000501 -0.000000868 -0.000000006 12 1 -0.000000983 -0.000000091 0.000000083 13 6 0.000000953 -0.000000527 0.000000463 14 1 0.000000229 -0.000000066 -0.000000314 15 1 0.000000518 -0.000000190 0.000000279 16 1 0.000000527 -0.000000738 -0.000000427 17 15 0.000001386 -0.000001278 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000717 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 --- 0.00093 0.00147 0.00147 0.00148 0.00416 Eigenvalues --- 0.00416 0.00713 0.00715 0.00716 0.03870 Eigenvalues --- 0.03872 0.03873 0.03920 0.05232 0.05232 Eigenvalues --- 0.05235 0.06187 0.06187 0.09887 0.09888 Eigenvalues --- 0.09888 0.10172 0.10172 0.10173 0.11145 Eigenvalues --- 0.11145 0.15988 0.15988 0.15991 0.20338 Eigenvalues --- 0.35744 0.35748 0.35753 0.56666 0.64970 Eigenvalues --- 0.64972 0.64976 0.72717 0.72718 0.72720 Eigenvalues --- 0.83511 0.83512 0.83513 0.86508 0.86509 Angle between quadratic step and forces= 67.16 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000009 0.000001 -0.000002 -0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65265 0.00000 0.00000 0.00002 0.00003 -0.65261 Y1 0.90555 0.00000 0.00000 -0.00002 -0.00002 0.90553 Z1 2.80258 0.00000 0.00000 0.00000 0.00000 2.80258 X2 1.41330 0.00000 0.00000 0.00003 0.00003 1.41333 Y2 0.91408 0.00000 0.00000 0.00056 0.00054 0.91462 Z2 2.81693 0.00000 0.00000 -0.00035 -0.00034 2.81659 X3 -1.33381 0.00000 0.00000 -0.00052 -0.00050 -1.33431 Y3 2.85600 0.00000 0.00000 -0.00021 -0.00021 2.85579 Z3 2.81674 0.00000 0.00000 0.00035 0.00035 2.81709 X4 -1.33350 0.00000 0.00000 0.00058 0.00058 -1.33292 Y4 -0.05736 0.00000 0.00000 -0.00041 -0.00041 -0.05777 Z4 4.49896 0.00000 0.00000 0.00000 0.00000 4.49896 X5 -5.22909 0.00000 0.00000 0.00000 0.00000 -5.22909 Y5 -0.71244 0.00000 0.00000 0.00007 0.00009 -0.71236 Z5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 X6 -5.93301 0.00000 0.00000 0.00006 0.00007 -5.93294 Y6 1.22997 0.00000 0.00000 0.00009 0.00011 1.23008 Z6 0.00003 0.00000 0.00000 -0.00005 -0.00006 -0.00003 X7 -5.93339 0.00000 0.00000 -0.00002 -0.00002 -5.93341 Y7 -1.68348 0.00000 0.00000 0.00006 0.00007 -1.68341 Z7 -1.68211 0.00000 0.00000 0.00001 0.00000 -1.68211 X8 -5.93340 0.00000 0.00000 -0.00003 -0.00003 -5.93343 Y8 -1.68355 0.00000 0.00000 0.00013 0.00014 -1.68340 Z8 1.68207 0.00000 0.00000 0.00001 0.00001 1.68207 X9 -0.65267 0.00000 0.00000 -0.00007 -0.00008 -0.65275 Y9 -3.94885 0.00000 0.00000 -0.00002 -0.00003 -3.94888 Z9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X10 -1.33365 0.00000 0.00000 -0.00008 -0.00010 -1.33375 Y10 -4.93640 0.00000 0.00000 -0.00001 -0.00001 -4.93641 Z10 -1.68209 0.00000 0.00000 0.00000 0.00000 -1.68209 X11 1.41329 0.00000 0.00000 -0.00007 -0.00008 1.41321 Y11 -3.96555 0.00000 0.00000 -0.00009 -0.00010 -3.96565 Z11 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 X12 -1.33363 0.00000 0.00000 -0.00011 -0.00013 -1.33377 Y12 -4.93639 0.00000 0.00000 -0.00001 -0.00001 -4.93640 Z12 1.68211 0.00000 0.00000 0.00000 0.00000 1.68211 X13 -0.65264 0.00000 0.00000 0.00004 0.00005 -0.65259 Y13 0.90555 0.00000 0.00000 -0.00003 -0.00003 0.90551 Z13 -2.80258 0.00000 0.00000 0.00000 0.00000 -2.80258 X14 -1.33405 0.00000 0.00000 -0.00025 -0.00023 -1.33428 Y14 2.85591 0.00000 0.00000 -0.00013 -0.00013 2.85578 Z14 -2.81690 0.00000 0.00000 -0.00020 -0.00020 -2.81710 X15 1.41331 0.00000 0.00000 0.00004 0.00005 1.41336 Y15 0.91434 0.00000 0.00000 0.00028 0.00027 0.91460 Z15 -2.81677 0.00000 0.00000 0.00021 0.00021 -2.81656 X16 -1.33324 0.00000 0.00000 0.00036 0.00036 -1.33287 Y16 -0.05754 0.00000 0.00000 -0.00025 -0.00025 -0.05779 Z16 -4.49896 0.00000 0.00000 0.00000 0.00000 -4.49896 X17 -1.79661 0.00000 0.00000 0.00001 0.00001 -1.79660 Y17 -0.71267 0.00000 0.00000 0.00000 0.00000 -0.71267 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.593593D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|KL11 11|15-Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9 nosymm||PMe4+ FREQ||1,1|C,-0.345365,0.47919 6,1.483063|H,0.747887,0.483709,1.490654|H,-0.70582,1.511332,1.490555|H ,-0.705656,-0.030354,2.380746|C,-2.767115,-0.377009,-0.000002|H,-3.139 612,0.65087,0.000016|H,-3.139816,-0.890861,-0.890135|H,-3.139818,-0.89 0894,0.890111|C,-0.345376,-2.08964,0.000002|H,-0.705735,-2.612231,-0.8 90124|H,0.747883,-2.098478,-0.000003|H,-0.705727,-2.612227,0.890134|C, -0.345361,0.479194,-1.483063|H,-0.705948,1.511283,-1.490637|H,0.747891 ,0.483847,-1.490571|H,-0.705519,-0.03045,-2.380746|P,-0.950724,-0.3771 27,0.||Version=EM64W-G09RevD.01|HF=-500.8270117|RMSD=6.455e-010|RMSF=7 .173e-007|ZeroPoint=0.1527075|Thermal=0.1612397|Dipole=0.0000754,-0.00 00491,-0.0000001|DipoleDeriv=-0.2734728,0.0027152,0.0046776,0.0026891, 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 16:29:00 2014.