Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4216. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\frequency P.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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; -------- P freq i -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.70306 0.68546 0.01248 H -3.08711 1.70905 0.01927 H -3.08492 0.16763 -0.87145 H -3.05477 0.16716 0.90856 C -0.26235 -0.9997 -0.02651 C -0.26634 1.57108 1.45336 H 0.83076 -0.9962 -0.04635 H -0.60057 -1.52464 0.87089 H -0.63289 -1.52795 -0.90909 H -0.60647 1.05929 2.35761 H 0.82678 1.58706 1.44295 H -0.63747 2.59938 1.46519 C -0.31662 1.5669 -1.51224 H -0.68536 1.0515 -2.40314 H -0.68964 2.59459 -1.51544 H 0.77622 1.5847 -1.53788 P -0.88697 0.70593 -0.01831 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 -2.703064 0.685456 0.012484 2 1 0 -3.087110 1.709052 0.019265 3 1 0 -3.084917 0.167629 -0.871445 4 1 0 -3.054773 0.167155 0.908556 5 6 0 -0.262348 -0.999702 -0.026509 6 6 0 -0.266339 1.571079 1.453361 7 1 0 0.830762 -0.996198 -0.046352 8 1 0 -0.600574 -1.524642 0.870888 9 1 0 -0.632886 -1.527950 -0.909085 10 1 0 -0.606466 1.059285 2.357607 11 1 0 0.826783 1.587064 1.442949 12 1 0 -0.637474 2.599382 1.465193 13 6 0 -0.316620 1.566898 -1.512244 14 1 0 -0.685357 1.051502 -2.403142 15 1 0 -0.689644 2.594585 -1.515442 16 1 0 0.776224 1.584702 -1.537881 17 15 0 -0.886974 0.705926 -0.018308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780268 0.000000 4 H 1.093289 1.780261 1.780256 0.000000 5 C 2.966205 3.913914 3.169144 3.167576 0.000000 6 C 2.966156 3.167399 3.913921 3.169098 2.966302 7 H 3.913994 4.761555 4.167471 4.166848 1.093296 8 H 3.168889 4.167121 3.474401 2.981055 1.093289 9 H 3.167664 4.166921 2.981419 3.470265 1.093291 10 H 3.167818 3.470394 4.167079 2.981585 3.168888 11 H 3.913943 4.166571 4.761577 4.167517 3.168102 12 H 3.168618 2.980623 4.166927 3.474033 3.913988 13 C 2.965948 3.168808 3.167340 3.913698 2.966107 14 H 3.168656 3.474024 2.980808 4.166959 3.167769 15 H 3.167521 2.981164 3.470184 4.166775 3.913873 16 H 3.913786 4.167195 4.166610 4.761411 3.168915 17 P 1.816466 2.418320 2.418380 2.418409 1.816423 6 7 8 9 10 6 C 0.000000 7 H 3.169177 0.000000 8 H 3.167724 1.780254 0.000000 9 H 3.914012 1.780262 1.780269 0.000000 10 H 1.093289 3.474141 2.981115 4.167224 0.000000 11 H 1.093288 2.981824 3.470924 4.167254 1.780268 12 H 1.093292 4.167575 4.166789 4.761521 1.780242 13 C 2.966034 3.167773 3.913766 3.168897 3.913749 14 H 3.913841 3.470757 4.166891 2.981364 4.761409 15 H 3.168682 4.166963 4.761359 4.167276 4.167082 16 H 3.167752 2.981389 4.167225 3.474130 4.166860 17 P 1.816449 2.418394 2.418290 2.418315 2.418371 11 12 13 14 15 11 H 0.000000 12 H 1.780262 0.000000 13 C 3.168745 3.167665 0.000000 14 H 4.167230 4.166802 1.093297 0.000000 15 H 3.473719 2.981095 1.093297 1.780206 0.000000 16 H 2.981260 3.470817 1.093290 1.780224 1.780207 17 P 2.418396 2.418305 1.816156 2.418162 2.418136 16 17 16 H 0.000000 17 P 2.418176 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): 3.3092298 3.3090581 3.3088515 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 262.6813888807 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) = -500.827011119 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.10546316D+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 2.42D+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 3.34D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.97D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 4.96D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.11D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.41D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 270 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 -4.96980 -0.99275 Alpha occ. eigenvalues -- -0.89088 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53931 -0.53927 -0.53926 Alpha virt. eigenvalues -- -0.11006 -0.11004 -0.11001 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 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 0.69736 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71617 0.71618 0.71629 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81614 0.81620 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 1.50578 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96535 Alpha virt. eigenvalues -- 1.96536 1.96547 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19107 2.19108 2.19112 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47507 2.47508 2.47514 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00654 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22459 3.22460 3.22460 3.24334 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25158 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27343 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135745 0.377511 0.377512 0.377518 -0.032265 -0.032267 2 H 0.377511 0.484071 -0.016361 -0.016360 0.001668 -0.001799 3 H 0.377512 -0.016361 0.484066 -0.016361 -0.001791 0.001668 4 H 0.377518 -0.016360 -0.016361 0.484054 -0.001797 -0.001790 5 C -0.032265 0.001668 -0.001791 -0.001797 5.135728 -0.032259 6 C -0.032267 -0.001799 0.001668 -0.001790 -0.032259 5.135736 7 H 0.001668 -0.000029 0.000005 0.000006 0.377514 -0.001792 8 H -0.001793 0.000006 -0.000137 0.000785 0.377516 -0.001797 9 H -0.001797 0.000006 0.000785 -0.000138 0.377512 0.001668 10 H -0.001795 -0.000138 0.000006 0.000784 -0.001793 0.377518 11 H 0.001668 0.000006 -0.000029 0.000005 -0.001795 0.377516 12 H -0.001795 0.000786 0.000006 -0.000137 0.001668 0.377509 13 C -0.032276 -0.001792 -0.001798 0.001669 -0.032268 -0.032271 14 H -0.001795 -0.000137 0.000786 0.000006 -0.001798 0.001669 15 H -0.001798 0.000785 -0.000138 0.000006 0.001669 -0.001795 16 H 0.001669 0.000005 0.000006 -0.000029 -0.001794 -0.001797 17 P 0.345293 -0.021434 -0.021434 -0.021436 0.345284 0.345288 7 8 9 10 11 12 1 C 0.001668 -0.001793 -0.001797 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000138 0.000006 0.000786 3 H 0.000005 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000138 0.000784 0.000005 -0.000137 5 C 0.377514 0.377516 0.377512 -0.001793 -0.001795 0.001668 6 C -0.001792 -0.001797 0.001668 0.377518 0.377516 0.377509 7 H 0.484054 -0.016360 -0.016361 -0.000137 0.000784 0.000006 8 H -0.016360 0.484054 -0.016359 0.000785 -0.000138 0.000006 9 H -0.016361 -0.016359 0.484057 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484052 -0.016359 -0.016362 11 H 0.000784 -0.000138 0.000006 -0.016359 0.484057 -0.016362 12 H 0.000006 0.000006 -0.000029 -0.016362 -0.016362 0.484069 13 C -0.001796 0.001669 -0.001793 0.001669 -0.001793 -0.001797 14 H -0.000138 0.000006 0.000785 -0.000029 0.000006 0.000006 15 H 0.000006 -0.000029 0.000005 0.000006 -0.000137 0.000785 16 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000138 17 P -0.021434 -0.021435 -0.021432 -0.021434 -0.021437 -0.021430 13 14 15 16 17 1 C -0.032276 -0.001795 -0.001798 0.001669 0.345293 2 H -0.001792 -0.000137 0.000785 0.000005 -0.021434 3 H -0.001798 0.000786 -0.000138 0.000006 -0.021434 4 H 0.001669 0.000006 0.000006 -0.000029 -0.021436 5 C -0.032268 -0.001798 0.001669 -0.001794 0.345284 6 C -0.032271 0.001669 -0.001795 -0.001797 0.345288 7 H -0.001796 -0.000138 0.000006 0.000785 -0.021434 8 H 0.001669 0.000006 -0.000029 0.000006 -0.021435 9 H -0.001793 0.000785 0.000005 -0.000137 -0.021432 10 H 0.001669 -0.000029 0.000006 0.000006 -0.021434 11 H -0.001793 0.000006 -0.000137 0.000785 -0.021437 12 H -0.001797 0.000006 0.000785 -0.000138 -0.021430 13 C 5.135758 0.377514 0.377512 0.377518 0.345301 14 H 0.377514 0.484043 -0.016360 -0.016357 -0.021434 15 H 0.377512 -0.016360 0.484047 -0.016359 -0.021432 16 H 0.377518 -0.016357 -0.016359 0.484042 -0.021439 17 P 0.345301 -0.021434 -0.021432 -0.021439 13.150636 Mulliken charges: 1 1 C -0.511001 2 H 0.193207 3 H 0.193210 4 H 0.193214 5 C -0.510999 6 C -0.511004 7 H 0.193220 8 H 0.193218 9 H 0.193218 10 H 0.193218 11 H 0.193216 12 H 0.193211 13 C -0.511026 14 H 0.193230 15 H 0.193230 16 H 0.193230 17 P 0.725409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068630 5 C 0.068656 6 C 0.068641 13 C 0.068664 17 P 0.725409 APT charges: 1 1 C -0.269581 2 H 0.068800 3 H 0.068805 4 H 0.068818 5 C -0.269614 6 C -0.269610 7 H 0.068827 8 H 0.068813 9 H 0.068816 10 H 0.068824 11 H 0.068823 12 H 0.068806 13 C -0.269887 14 H 0.068856 15 H 0.068859 16 H 0.068863 17 P 1.252784 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063159 5 C -0.063158 6 C -0.063157 13 C -0.063309 17 P 1.252784 Electronic spatial extent (au): = 832.6464 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2604 Y= 3.3909 Z= -0.0881 Tot= 5.4458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4858 YY= -28.8697 ZZ= -31.2621 XY= -3.0078 XZ= 0.0781 YZ= -0.0623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7201 YY= 0.3362 ZZ= -2.0563 XY= -3.0078 XZ= 0.0781 YZ= -0.0623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.5640 YYY= -66.1018 ZZZ= 1.6459 XYY= 26.7730 XXY= -19.4543 XXZ= 0.5775 XZZ= 28.8568 YZZ= -20.4361 YYZ= 0.5143 XYZ= 0.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.6164 YYYY= -332.0482 ZZZZ= -235.0706 XXXY= 55.0786 XXXZ= -1.8983 YYYX= 55.3972 YYYZ= 1.2709 ZZZX= -1.3391 ZZZY= 0.7819 XXYY= -122.5867 XXZZ= -109.0075 YYZZ= -91.5013 XXYZ= 0.5410 YYXZ= -0.3528 ZZXY= 24.4484 N-N= 2.626813888807D+02 E-N=-1.693579926182D+03 KE= 4.978543073270D+02 Exact polarizability: 60.519 -0.001 60.520 0.001 0.002 60.517 Approx polarizability: 83.290 -0.002 83.292 0.002 0.003 83.287 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 --- -6.1275 -2.1107 0.0009 0.0024 0.0032 7.2925 Low frequencies --- 156.3580 192.1032 192.2938 Diagonal vibrational polarizability: 3.5392365 3.5381988 3.5377904 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 -- 156.3573 192.1030 192.2934 Red. masses -- 1.0078 1.0256 1.0256 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 0.00 0.01 -0.01 0.00 0.02 0.00 2 1 0.00 0.00 0.29 0.01 0.01 0.38 0.01 0.03 -0.25 3 1 -0.01 0.25 -0.14 -0.01 0.35 -0.21 0.00 -0.19 0.13 4 1 0.00 -0.25 -0.15 -0.01 -0.33 -0.21 -0.01 0.25 0.13 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 7 1 0.00 0.00 -0.28 -0.01 -0.01 -0.04 -0.02 -0.03 -0.13 8 1 0.23 0.08 0.14 0.03 0.03 0.06 0.07 0.02 0.04 9 1 -0.23 -0.08 0.15 -0.06 -0.03 0.06 -0.12 -0.03 0.04 10 1 -0.24 0.17 0.00 0.33 -0.21 -0.01 0.23 -0.18 0.00 11 1 0.01 -0.25 0.15 -0.01 0.37 -0.21 0.00 0.21 -0.14 12 1 0.23 0.09 -0.15 -0.34 -0.11 0.19 -0.20 -0.09 0.16 13 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.01 14 1 0.24 -0.16 0.00 -0.02 0.00 0.00 0.37 -0.23 0.00 15 1 -0.24 -0.09 -0.14 0.06 0.00 0.00 -0.33 -0.12 -0.20 16 1 0.00 0.25 0.14 0.02 -0.07 -0.02 0.01 0.37 0.23 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 -- 192.6315 221.3365 221.4756 Red. masses -- 1.0255 2.3358 2.3365 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 0.00 -0.01 -0.02 0.00 0.16 -0.07 0.00 0.07 0.16 2 1 -0.01 -0.01 -0.19 0.15 0.22 -0.10 0.07 0.10 0.22 3 1 0.02 -0.15 0.05 -0.02 0.23 -0.10 -0.17 0.09 0.22 4 1 -0.01 0.13 0.05 -0.14 0.22 -0.09 0.10 0.10 0.22 5 6 0.01 0.00 0.00 0.15 0.05 0.07 0.06 0.02 -0.16 6 6 -0.02 0.00 0.01 -0.01 -0.15 0.09 -0.16 0.04 0.04 7 1 0.00 0.01 -0.48 0.15 0.22 0.10 0.06 0.10 -0.22 8 1 0.41 0.14 0.23 0.22 0.06 0.10 0.14 -0.13 -0.22 9 1 -0.38 -0.14 0.25 0.26 -0.05 0.09 0.06 0.13 -0.22 10 1 0.01 -0.04 0.00 -0.06 -0.28 0.00 -0.25 0.03 0.00 11 1 -0.02 0.04 0.01 -0.01 -0.19 0.14 -0.17 0.14 0.20 12 1 -0.07 -0.02 0.04 0.02 -0.14 0.24 -0.26 0.01 -0.02 13 6 0.01 0.01 0.01 -0.13 -0.07 -0.09 0.10 -0.14 -0.04 14 1 -0.19 0.17 0.01 -0.23 -0.17 0.01 0.12 -0.22 0.00 15 1 0.23 0.09 0.14 -0.19 -0.09 -0.14 0.19 -0.11 -0.20 16 1 0.02 -0.22 -0.11 -0.14 -0.02 -0.24 0.10 -0.24 0.02 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 -- 268.9013 269.2770 269.3919 Red. masses -- 2.4723 2.4732 2.4737 Frc consts -- 0.1053 0.1057 0.1058 IR Inten -- 1.7680 1.7685 1.7703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.02 0.01 -0.04 0.14 0.03 0.14 0.04 2 1 -0.08 0.05 0.03 -0.07 -0.08 0.24 0.28 0.24 0.07 3 1 -0.19 0.04 0.03 -0.17 -0.08 0.25 -0.17 0.24 0.07 4 1 -0.13 0.05 0.03 0.28 -0.07 0.24 -0.03 0.24 0.07 5 6 0.13 0.07 0.01 -0.03 0.03 0.14 0.06 -0.12 0.04 6 6 0.10 -0.04 -0.11 -0.07 -0.13 0.00 -0.09 0.06 -0.10 7 1 0.13 0.36 0.03 -0.03 -0.02 0.25 0.06 -0.08 0.07 8 1 0.27 0.01 0.03 -0.12 0.25 0.24 0.06 -0.07 0.07 9 1 0.29 -0.04 0.02 0.02 -0.17 0.24 0.10 -0.19 0.07 10 1 0.23 0.02 -0.02 -0.16 -0.29 -0.13 -0.11 0.18 -0.04 11 1 0.10 -0.15 -0.32 -0.07 -0.16 0.11 -0.09 0.18 -0.02 12 1 0.22 0.00 -0.06 -0.05 -0.13 0.16 -0.21 0.02 -0.30 13 6 0.12 -0.02 0.09 0.08 0.09 -0.08 -0.05 0.12 0.08 14 1 0.26 0.07 -0.02 0.13 0.14 -0.13 -0.02 0.30 -0.04 15 1 0.24 0.03 0.07 0.10 0.09 -0.05 -0.15 0.09 0.33 16 1 0.13 -0.13 0.33 0.08 0.06 0.00 -0.05 0.25 0.06 17 15 -0.13 -0.03 -0.01 0.00 0.04 -0.12 0.03 -0.12 -0.04 10 11 12 A A A Frequencies -- 614.4402 754.7662 754.9962 Red. masses -- 3.9110 3.5827 3.5839 Frc consts -- 0.8700 1.2025 1.2036 IR Inten -- 0.0000 4.2156 4.2273 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.00 0.30 0.00 -0.02 -0.11 -0.04 -0.03 2 1 0.25 0.00 0.00 0.35 0.01 0.03 0.08 0.04 0.06 3 1 0.25 0.01 0.00 0.19 0.01 0.02 -0.37 0.04 0.04 4 1 0.25 0.01 -0.01 0.38 0.02 0.02 -0.06 0.07 0.05 5 6 -0.09 0.24 0.00 -0.02 -0.07 -0.02 -0.08 0.24 -0.03 6 6 -0.09 -0.12 -0.21 0.04 0.11 0.19 0.11 0.10 0.19 7 1 -0.09 0.23 0.00 -0.02 0.21 0.03 -0.08 0.21 0.06 8 1 -0.08 0.23 0.00 0.11 -0.07 0.04 -0.14 0.40 0.04 9 1 -0.08 0.23 0.01 0.16 -0.24 0.01 -0.05 0.10 0.04 10 1 -0.08 -0.11 -0.20 0.17 0.12 0.24 0.02 0.14 0.18 11 1 -0.09 -0.12 -0.20 0.04 -0.01 0.00 0.11 0.23 0.34 12 1 -0.08 -0.12 -0.20 0.17 0.16 0.26 -0.02 0.05 0.08 13 6 -0.08 -0.12 0.21 -0.04 0.01 -0.04 -0.02 -0.09 0.06 14 1 -0.08 -0.11 0.21 0.14 0.10 -0.17 -0.01 0.10 -0.05 15 1 -0.08 -0.12 0.20 0.11 0.06 -0.03 -0.12 -0.13 0.33 16 1 -0.08 -0.12 0.20 -0.03 -0.10 0.23 -0.02 0.06 0.06 17 15 0.00 0.00 0.00 -0.16 -0.03 -0.06 0.06 -0.12 -0.11 13 14 15 A A A Frequencies -- 755.2950 821.7686 822.0048 Red. masses -- 3.5806 1.1709 1.1709 Frc consts -- 1.2035 0.4659 0.4662 IR Inten -- 4.2205 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.03 0.00 0.00 -0.07 0.00 -0.07 0.00 2 1 -0.26 -0.04 0.07 -0.01 0.00 0.17 0.45 0.10 0.00 3 1 -0.12 -0.07 0.06 -0.37 -0.05 0.12 -0.24 0.15 -0.03 4 1 0.22 -0.05 0.03 0.39 0.04 0.11 -0.21 0.16 0.04 5 6 0.09 -0.18 -0.04 0.00 0.00 0.01 0.07 0.03 0.00 6 6 0.03 0.07 0.01 -0.06 -0.01 0.03 -0.04 0.03 0.00 7 1 0.09 -0.31 0.06 0.00 0.01 -0.03 0.06 -0.46 -0.01 8 1 -0.03 0.01 0.04 0.03 -0.06 -0.01 -0.22 0.15 -0.04 9 1 0.07 -0.31 0.05 -0.01 0.05 -0.02 -0.23 0.17 0.04 10 1 -0.08 -0.15 -0.15 0.23 0.15 0.22 0.09 -0.06 0.00 11 1 0.03 -0.02 0.15 -0.05 -0.14 -0.36 -0.03 -0.17 -0.18 12 1 0.06 0.07 0.26 0.15 0.06 -0.04 0.15 0.09 0.18 13 6 -0.10 -0.13 0.26 0.06 0.01 0.03 -0.03 0.02 0.00 14 1 -0.10 -0.19 0.29 -0.22 -0.14 0.23 0.07 -0.05 0.00 15 1 -0.06 -0.12 0.18 -0.16 -0.07 -0.02 0.13 0.08 -0.16 16 1 -0.11 -0.19 0.29 0.04 0.15 -0.38 -0.02 -0.15 0.16 17 15 0.03 0.13 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.1846 972.0002 972.0749 Red. masses -- 1.1710 1.3001 1.3000 Frc consts -- 0.4664 0.7237 0.7238 IR Inten -- 0.0001 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.08 0.00 0.08 0.02 2 1 -0.01 0.00 0.04 0.07 0.01 -0.14 -0.37 -0.06 -0.02 3 1 -0.07 -0.01 0.02 0.28 0.06 -0.09 0.25 -0.11 0.02 4 1 0.08 0.00 0.02 -0.35 -0.02 -0.07 0.12 -0.12 -0.05 5 6 0.00 0.00 0.07 -0.02 -0.01 -0.08 0.07 0.03 -0.02 6 6 -0.01 0.06 -0.03 -0.06 0.06 -0.01 -0.05 -0.05 0.05 7 1 0.00 0.01 -0.18 -0.01 0.07 0.14 0.07 -0.36 0.03 8 1 0.10 -0.38 -0.12 -0.04 0.29 0.08 -0.19 0.19 -0.02 9 1 -0.10 0.37 -0.12 0.11 -0.34 0.07 -0.16 0.07 0.05 10 1 -0.05 -0.25 -0.22 0.08 -0.12 -0.05 0.17 0.20 0.26 11 1 -0.01 -0.17 0.02 -0.05 -0.22 -0.20 -0.05 -0.03 -0.26 12 1 0.12 0.10 0.36 0.18 0.14 0.28 0.05 0.00 -0.17 13 6 0.01 -0.06 -0.03 0.07 -0.04 0.01 -0.03 -0.06 -0.05 14 1 0.04 0.26 -0.22 -0.14 0.04 0.05 0.12 0.23 -0.27 15 1 -0.12 -0.10 0.38 -0.18 -0.12 0.20 -0.01 -0.05 0.26 16 1 0.01 0.18 0.01 0.06 0.22 -0.28 -0.02 0.05 0.17 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 -- 1012.9018 1012.9878 1013.0179 Red. masses -- 1.5947 1.5948 1.5948 Frc consts -- 0.9640 0.9642 0.9643 IR Inten -- 77.7043 77.7090 77.7110 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.01 0.00 0.03 0.10 0.01 0.09 -0.02 2 1 0.25 0.04 -0.02 -0.11 -0.02 -0.19 -0.35 -0.06 0.05 3 1 -0.02 0.08 -0.04 0.42 0.02 -0.09 0.13 -0.15 0.07 4 1 -0.09 0.07 0.02 -0.31 -0.10 -0.11 0.30 -0.13 -0.03 5 6 0.07 0.00 0.01 0.01 0.01 0.10 0.06 0.05 -0.02 6 6 0.09 -0.05 0.00 -0.02 0.00 0.05 0.04 0.07 -0.04 7 1 0.07 -0.34 -0.02 0.00 -0.03 -0.19 0.06 -0.28 0.05 8 1 -0.13 0.03 -0.05 0.04 -0.34 -0.10 -0.20 0.23 -0.01 9 1 -0.15 0.10 0.04 -0.11 0.39 -0.09 -0.16 0.05 0.06 10 1 -0.17 0.10 -0.01 0.11 0.11 0.16 -0.14 -0.24 -0.28 11 1 0.08 0.27 0.29 -0.02 0.01 -0.10 0.04 -0.06 0.24 12 1 -0.23 -0.16 -0.25 0.07 0.03 -0.03 -0.01 0.05 0.30 13 6 0.09 -0.05 0.01 0.02 0.05 0.06 0.03 0.06 0.02 14 1 -0.19 0.07 0.06 -0.12 -0.22 0.27 -0.08 -0.16 0.18 15 1 -0.24 -0.16 0.23 -0.03 0.03 -0.21 0.00 0.05 -0.25 16 1 0.07 0.27 -0.32 0.01 -0.08 -0.14 0.03 -0.04 -0.19 17 15 -0.08 0.04 -0.01 0.00 -0.02 -0.09 -0.04 -0.08 0.02 22 23 24 A A A Frequencies -- 1360.4970 1360.6438 1360.8399 Red. masses -- 1.2063 1.2063 1.2061 Frc consts -- 1.3155 1.3159 1.3159 IR Inten -- 21.0448 21.0630 21.0273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 -0.05 0.00 0.01 0.03 0.00 0.00 2 1 0.39 0.17 0.00 0.21 0.09 -0.03 -0.10 -0.05 0.00 3 1 0.39 -0.08 -0.16 0.21 -0.03 -0.08 -0.10 0.04 0.03 4 1 0.40 -0.07 0.14 0.21 -0.06 0.07 -0.10 0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.04 -0.11 0.00 6 6 -0.03 -0.04 -0.07 0.02 0.03 0.06 -0.01 -0.02 -0.02 7 1 0.00 -0.01 0.01 -0.01 -0.12 -0.02 0.03 0.48 -0.01 8 1 0.02 0.00 0.01 0.05 -0.10 -0.04 -0.24 0.38 0.17 9 1 0.01 0.00 -0.01 0.08 -0.09 0.03 -0.24 0.38 -0.16 10 1 0.20 0.26 0.19 -0.14 -0.22 -0.15 0.03 0.08 0.05 11 1 -0.02 0.19 0.33 0.01 -0.14 -0.27 0.00 0.07 0.07 12 1 0.20 0.05 0.31 -0.14 -0.03 -0.27 0.06 0.01 0.08 13 6 -0.01 -0.01 0.01 -0.03 -0.04 0.08 -0.02 -0.03 0.05 14 1 0.03 0.02 -0.03 0.20 0.28 -0.22 0.11 0.20 -0.15 15 1 0.04 0.01 -0.03 0.19 0.05 -0.36 0.13 0.03 -0.24 16 1 -0.01 0.03 -0.03 -0.04 0.19 -0.36 -0.02 0.15 -0.23 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 -- 1388.1917 1453.6673 1453.7573 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3448 1.3062 1.3063 IR Inten -- 0.0004 0.0000 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.01 2 1 0.26 0.12 0.00 0.00 0.00 0.42 -0.08 -0.04 0.14 3 1 0.26 -0.05 -0.10 0.17 -0.21 0.02 0.09 0.06 -0.09 4 1 0.26 -0.05 0.09 -0.16 0.24 0.05 -0.01 0.20 0.11 5 6 0.02 -0.06 0.00 0.00 0.00 0.00 0.02 0.01 0.03 6 6 0.02 0.03 0.05 -0.03 -0.01 0.02 -0.02 0.03 -0.01 7 1 0.02 0.29 0.00 0.00 0.01 0.01 0.00 0.09 -0.40 8 1 -0.14 0.23 0.10 -0.01 -0.01 -0.01 -0.36 -0.01 -0.12 9 1 -0.15 0.23 -0.10 -0.02 -0.01 0.01 0.15 -0.16 0.06 10 1 -0.14 -0.20 -0.15 0.08 -0.26 -0.09 0.37 -0.13 0.05 11 1 0.02 -0.14 -0.25 -0.03 0.28 0.05 -0.01 -0.29 0.29 12 1 -0.14 -0.03 -0.24 0.34 0.13 -0.22 -0.13 -0.02 -0.19 13 6 0.02 0.03 -0.05 0.03 0.01 0.02 0.00 -0.02 -0.01 14 1 -0.14 -0.20 0.15 -0.06 0.24 -0.09 -0.19 0.01 0.06 15 1 -0.14 -0.03 0.25 -0.34 -0.12 -0.19 0.16 0.04 -0.06 16 1 0.02 -0.14 0.25 0.03 -0.28 0.04 0.00 0.24 0.15 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 -- 1453.8066 1461.2316 1461.2454 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3125 1.3125 IR Inten -- 0.0000 0.0002 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.01 0.03 2 1 -0.19 -0.09 -0.08 0.16 0.08 0.09 0.04 0.02 -0.35 3 1 0.05 0.33 -0.22 -0.04 -0.29 0.19 -0.17 0.12 0.02 4 1 0.13 0.24 0.21 -0.12 -0.19 -0.17 0.12 -0.24 -0.08 5 6 0.03 0.01 -0.02 0.03 0.01 0.01 0.01 0.00 -0.03 6 6 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.01 0.00 7 1 0.03 0.20 0.18 0.02 0.18 -0.09 0.01 0.05 0.35 8 1 -0.12 -0.22 -0.20 -0.26 -0.14 -0.19 0.17 -0.11 -0.02 9 1 -0.34 -0.15 0.23 -0.14 -0.18 0.18 -0.27 0.03 0.08 10 1 0.06 -0.09 -0.02 -0.16 -0.08 -0.09 0.26 -0.24 -0.03 11 1 -0.01 0.05 0.04 -0.01 0.32 -0.13 -0.02 0.01 0.21 12 1 0.09 0.03 -0.08 0.28 0.09 -0.02 0.14 0.07 -0.25 13 6 -0.02 0.02 0.00 -0.02 -0.01 -0.02 0.02 -0.02 0.00 14 1 0.33 -0.18 -0.03 -0.02 -0.18 0.09 -0.31 0.17 0.03 15 1 -0.01 0.02 0.21 0.31 0.11 0.13 0.01 -0.02 -0.21 16 1 -0.02 -0.16 -0.25 -0.02 0.29 0.01 0.02 0.15 0.24 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 -- 1480.7681 1480.8265 1480.8849 Red. masses -- 1.0411 1.0410 1.0411 Frc consts -- 1.3449 1.3450 1.3451 IR Inten -- 25.6154 25.6013 25.6024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 2 1 0.01 0.00 0.43 -0.21 -0.10 0.00 -0.08 -0.04 0.00 3 1 0.19 -0.23 0.03 0.08 0.28 -0.21 0.06 0.12 -0.11 4 1 -0.19 0.23 0.04 0.10 0.27 0.21 0.06 0.13 0.10 5 6 0.00 0.00 -0.03 -0.02 0.00 0.00 0.02 0.01 0.00 6 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.01 0.00 7 1 0.01 0.00 0.44 -0.02 -0.18 0.00 0.01 0.16 0.00 8 1 0.29 -0.10 0.03 0.18 0.14 0.16 -0.17 -0.16 -0.17 9 1 -0.28 0.10 0.03 0.18 0.13 -0.16 -0.16 -0.16 0.17 10 1 0.06 0.09 0.06 -0.17 -0.11 -0.10 -0.33 0.27 0.02 11 1 0.01 -0.23 0.03 -0.01 0.32 -0.13 0.02 0.03 -0.27 12 1 -0.22 -0.07 0.04 0.28 0.09 -0.03 -0.12 -0.06 0.30 13 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.03 -0.01 0.00 14 1 -0.06 -0.09 0.06 -0.16 -0.10 0.11 -0.34 0.27 -0.01 15 1 0.22 0.07 0.03 0.28 0.09 0.02 -0.13 -0.06 -0.30 16 1 -0.01 0.23 0.04 -0.01 0.32 0.13 0.03 0.03 0.27 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 -- 3063.6373 3063.6569 3063.6709 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7128 5.7129 5.7129 IR Inten -- 4.8759 4.8805 4.8763 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.16 0.45 0.00 0.03 -0.07 0.00 0.05 -0.13 0.00 3 1 -0.16 -0.22 -0.38 0.02 0.03 0.06 0.05 0.07 0.12 4 1 -0.14 -0.22 0.39 0.02 0.04 -0.07 0.05 0.07 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 6 6 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.00 0.01 0.01 7 1 -0.02 0.00 0.00 -0.03 0.00 0.00 0.50 0.01 -0.01 8 1 0.01 0.01 -0.02 0.01 0.02 -0.03 -0.16 -0.23 0.41 9 1 0.01 0.01 0.02 0.01 0.01 0.02 -0.17 -0.23 -0.40 10 1 0.05 0.07 -0.12 -0.14 -0.22 0.37 0.05 0.07 -0.12 11 1 -0.14 0.00 0.00 0.46 0.00 -0.01 -0.15 0.00 0.00 12 1 0.05 -0.14 0.00 -0.16 0.43 0.00 0.05 -0.13 0.00 13 6 0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 14 1 0.10 0.15 0.24 0.12 0.16 0.27 0.07 0.10 0.17 15 1 0.10 -0.28 0.00 0.12 -0.33 0.00 0.07 -0.19 0.00 16 1 -0.29 0.00 0.00 -0.35 0.00 0.00 -0.21 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3065.7370 3156.9713 3157.0267 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7219 6.4933 6.4935 IR Inten -- 0.0000 0.0001 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 -0.04 2 1 -0.10 0.27 0.00 -0.14 0.38 0.00 0.02 -0.04 -0.01 3 1 -0.10 -0.14 -0.23 0.09 0.11 0.21 0.10 0.15 0.24 4 1 -0.09 -0.14 0.24 0.05 0.07 -0.13 -0.11 -0.17 0.28 5 6 -0.01 0.02 0.00 -0.04 -0.02 0.01 0.01 0.00 0.04 6 6 -0.01 -0.01 -0.02 0.03 0.03 -0.03 0.04 -0.03 0.00 7 1 0.29 0.01 -0.01 0.40 0.00 -0.01 -0.06 0.00 0.01 8 1 -0.09 -0.13 0.24 0.07 0.11 -0.19 0.10 0.15 -0.25 9 1 -0.10 -0.14 -0.23 0.05 0.08 0.14 -0.12 -0.18 -0.29 10 1 -0.09 -0.14 0.24 -0.12 -0.18 0.32 0.02 0.01 -0.03 11 1 0.29 0.00 -0.01 -0.24 0.00 0.00 -0.34 -0.01 0.01 12 1 -0.10 0.27 0.00 0.06 -0.13 -0.01 -0.13 0.36 0.00 13 6 -0.01 -0.01 0.02 0.02 0.04 0.03 -0.05 0.02 0.00 14 1 -0.10 -0.14 -0.23 -0.14 -0.20 -0.34 0.01 0.04 0.05 15 1 -0.10 0.27 0.00 0.10 -0.24 0.00 0.11 -0.33 0.00 16 1 0.29 0.00 0.00 -0.16 0.00 0.01 0.41 0.01 -0.01 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 -- 3157.4443 3157.4924 3157.5337 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4834 6.4837 6.4838 IR Inten -- 0.0000 0.0013 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.05 0.00 0.01 0.03 2 1 0.17 -0.45 0.00 -0.01 0.02 0.01 0.03 -0.09 0.00 3 1 -0.07 -0.09 -0.17 -0.14 -0.19 -0.31 -0.09 -0.12 -0.20 4 1 -0.09 -0.13 0.23 0.13 0.20 -0.33 0.05 0.08 -0.12 5 6 -0.05 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 6 6 0.02 -0.01 0.00 0.04 0.02 -0.03 0.02 -0.04 0.02 7 1 0.50 0.00 -0.01 0.01 0.00 0.00 0.07 0.00 -0.01 8 1 0.09 0.16 -0.27 0.01 0.01 -0.02 -0.13 -0.19 0.32 9 1 0.05 0.08 0.14 -0.01 -0.01 -0.01 0.16 0.23 0.38 10 1 -0.01 -0.03 0.04 -0.14 -0.21 0.37 0.08 0.11 -0.21 11 1 -0.23 -0.01 0.00 -0.38 0.00 0.00 -0.20 -0.01 0.01 12 1 -0.06 0.17 0.00 0.03 -0.06 -0.01 -0.15 0.42 0.01 13 6 0.03 -0.02 0.00 -0.04 -0.02 -0.03 -0.01 0.04 0.02 14 1 0.02 0.01 0.03 0.14 0.20 0.35 -0.08 -0.11 -0.19 15 1 -0.10 0.29 0.00 -0.03 0.05 0.00 0.13 -0.35 0.00 16 1 -0.27 -0.01 0.01 0.37 0.00 -0.01 0.13 0.01 0.00 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 -- 3159.3745 3159.4110 3159.4473 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4960 6.4962 6.4964 IR Inten -- 3.7208 3.7175 3.7161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.01 -0.06 2 1 -0.06 0.15 0.00 -0.16 0.42 0.00 0.04 -0.12 -0.01 3 1 0.05 0.06 0.10 0.12 0.15 0.27 0.13 0.17 0.28 4 1 0.02 0.02 -0.05 0.04 0.04 -0.09 -0.16 -0.23 0.39 5 6 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 6 6 -0.04 -0.01 0.02 0.03 -0.04 0.01 0.01 0.03 -0.02 7 1 0.49 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 -0.01 8 1 0.06 0.10 -0.18 -0.04 -0.05 0.09 -0.14 -0.21 0.36 9 1 0.09 0.13 0.23 0.04 0.05 0.09 0.14 0.20 0.32 10 1 0.09 0.15 -0.26 0.05 0.06 -0.12 -0.11 -0.17 0.30 11 1 0.41 0.00 0.00 -0.27 -0.01 0.01 -0.10 0.00 0.00 12 1 0.02 -0.08 0.00 -0.14 0.41 0.01 0.09 -0.23 -0.01 13 6 -0.05 -0.01 -0.02 0.02 -0.05 -0.02 -0.02 -0.01 -0.01 14 1 0.11 0.17 0.29 0.10 0.13 0.23 0.06 0.09 0.16 15 1 0.01 -0.06 0.00 -0.17 0.46 0.00 -0.01 0.02 0.00 16 1 0.42 0.00 -0.01 -0.20 -0.01 0.00 0.16 0.00 0.00 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 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 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 -- 545.36593 545.39423 545.42829 X -0.15411 0.80585 -0.57171 Y 0.93502 -0.06807 -0.34799 Z 0.31934 0.58819 0.74300 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15882 0.15881 0.15880 Rotational constants (GHZ): 3.30923 3.30906 3.30885 Zero-point vibrational energy 400928.2 (Joules/Mol) 95.82415 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.96 276.39 276.67 277.15 318.45 (Kelvin) 318.65 386.89 387.43 387.59 884.04 1085.94 1086.27 1086.70 1182.34 1182.68 1182.94 1398.49 1398.60 1457.34 1457.46 1457.51 1957.45 1957.66 1957.94 1997.30 2091.50 2091.63 2091.70 2102.38 2102.40 2130.49 2130.58 2130.66 4407.89 4407.91 4407.93 4410.91 4542.17 4542.25 4542.85 4542.92 4542.98 4545.63 4545.68 4545.73 Zero-point correction= 0.152706 (Hartree/Particle) Thermal correction to Energy= 0.161238 Thermal correction to Enthalpy= 0.162182 Thermal correction to Gibbs Free Energy= 0.121160 Sum of electronic and zero-point Energies= -500.674306 Sum of electronic and thermal Energies= -500.665773 Sum of electronic and thermal Enthalpies= -500.664829 Sum of electronic and thermal Free Energies= -500.705851 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.178 30.303 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.401 24.341 20.313 Vibration 1 0.620 1.896 2.593 Vibration 2 0.634 1.851 2.207 Vibration 3 0.634 1.851 2.206 Vibration 4 0.635 1.850 2.202 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 0.186376D-55 -55.729609 -128.322167 Total V=0 0.323518D+15 14.509898 33.410275 Vib (Bot) 0.378421D-68 -68.422025 -157.547535 Vib (Bot) 1 0.129440D+01 0.112070 0.258051 Vib (Bot) 2 0.104104D+01 0.017467 0.040218 Vib (Bot) 3 0.103993D+01 0.017006 0.039158 Vib (Bot) 4 0.103798D+01 0.016189 0.037276 Vib (Bot) 5 0.893177D+00 -0.049063 -0.112971 Vib (Bot) 6 0.892564D+00 -0.049361 -0.113658 Vib (Bot) 7 0.719110D+00 -0.143205 -0.329741 Vib (Bot) 8 0.717969D+00 -0.143894 -0.331328 Vib (Bot) 9 0.717621D+00 -0.144105 -0.331813 Vib (Bot) 10 0.239402D+00 -0.620873 -1.429612 Vib (V=0) 0.656874D+02 1.817482 4.184907 Vib (V=0) 1 0.188762D+01 0.275914 0.635316 Vib (V=0) 2 0.165489D+01 0.218768 0.503732 Vib (V=0) 3 0.165389D+01 0.218507 0.503130 Vib (V=0) 4 0.165213D+01 0.218044 0.502065 Vib (V=0) 5 0.152360D+01 0.182872 0.421079 Vib (V=0) 6 0.152307D+01 0.182720 0.420727 Vib (V=0) 7 0.137585D+01 0.138572 0.319074 Vib (V=0) 8 0.137492D+01 0.138277 0.318394 Vib (V=0) 9 0.137463D+01 0.138186 0.318186 Vib (V=0) 10 0.105436D+01 0.022988 0.052932 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144183D+06 5.158915 11.878840 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029272 0.000002633 -0.000001609 2 1 -0.000000656 0.000000013 -0.000003008 3 1 -0.000001373 -0.000000747 0.000002057 4 1 -0.000000960 0.000003398 0.000001897 5 6 -0.000010027 0.000026811 -0.000001471 6 6 -0.000007879 -0.000013315 -0.000024088 7 1 -0.000001343 -0.000002093 0.000002587 8 1 -0.000003250 -0.000001778 -0.000001394 9 1 0.000002115 -0.000000167 -0.000001008 10 1 0.000002726 -0.000001840 0.000000791 11 1 0.000000067 0.000002315 -0.000000427 12 1 -0.000000371 -0.000000902 0.000002435 13 6 0.000027823 0.000041618 -0.000072196 14 1 -0.000001765 -0.000000751 0.000001523 15 1 0.000000853 -0.000000445 0.000002479 16 1 0.000000185 -0.000002796 0.000001357 17 15 -0.000035418 -0.000051954 0.000090074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090074 RMS 0.000020960 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 --- 0.00417 0.00713 0.00715 0.00715 0.03870 Eigenvalues --- 0.03872 0.03873 0.03920 0.05231 0.05233 Eigenvalues --- 0.05235 0.06187 0.06187 0.09887 0.09887 Eigenvalues --- 0.09888 0.10172 0.10172 0.10173 0.11145 Eigenvalues --- 0.11145 0.15987 0.15989 0.15990 0.20338 Eigenvalues --- 0.35739 0.35747 0.35755 0.56665 0.64955 Eigenvalues --- 0.64960 0.64998 0.72715 0.72717 0.72719 Eigenvalues --- 0.83506 0.83509 0.83516 0.86507 0.86509 Angle between quadratic step and forces= 84.77 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000012 0.000003 -0.000002 0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.10805 0.00003 0.00000 0.00008 0.00008 -5.10797 Y1 1.29532 0.00000 0.00000 0.00004 0.00005 1.29538 Z1 0.02359 0.00000 0.00000 0.00010 0.00012 0.02371 X2 -5.83379 0.00000 0.00000 0.00006 0.00007 -5.83372 Y2 3.22964 0.00000 0.00000 0.00005 0.00007 3.22971 Z2 0.03641 0.00000 0.00000 -0.00283 -0.00280 0.03360 X3 -5.82965 0.00000 0.00000 0.00006 0.00004 -5.82960 Y3 0.31677 0.00000 0.00000 -0.00245 -0.00243 0.31434 Z3 -1.64679 0.00000 0.00000 0.00157 0.00159 -1.64521 X4 -5.77268 0.00000 0.00000 0.00000 0.00000 -5.77269 Y4 0.31588 0.00000 0.00000 0.00260 0.00262 0.31849 Z4 1.71692 0.00000 0.00000 0.00155 0.00157 1.71849 X5 -0.49577 -0.00001 0.00000 -0.00012 -0.00014 -0.49591 Y5 -1.88916 0.00003 0.00000 0.00005 0.00004 -1.88913 Z5 -0.05009 0.00000 0.00000 0.00001 0.00001 -0.05008 X6 -0.50331 -0.00001 0.00000 0.00002 0.00003 -0.50328 Y6 2.96891 -0.00001 0.00000 -0.00014 -0.00015 2.96876 Z6 2.74645 -0.00002 0.00000 -0.00003 -0.00003 2.74643 X7 1.56991 0.00000 0.00000 -0.00007 -0.00009 1.56982 Y7 -1.88254 0.00000 0.00000 -0.00003 -0.00005 -1.88259 Z7 -0.08759 0.00000 0.00000 0.00288 0.00288 -0.08471 X8 -1.13492 0.00000 0.00000 -0.00248 -0.00250 -1.13742 Y8 -2.88116 0.00000 0.00000 -0.00090 -0.00090 -2.88206 Z8 1.64574 0.00000 0.00000 -0.00142 -0.00142 1.64432 X9 -1.19598 0.00000 0.00000 0.00219 0.00216 -1.19382 Y9 -2.88741 0.00000 0.00000 0.00092 0.00092 -2.88649 Z9 -1.71792 0.00000 0.00000 -0.00149 -0.00148 -1.71940 X10 -1.14605 0.00000 0.00000 0.00239 0.00241 -1.14365 Y10 2.00176 0.00000 0.00000 -0.00171 -0.00171 2.00004 Z10 4.45523 0.00000 0.00000 -0.00002 -0.00001 4.45522 X11 1.56239 0.00000 0.00000 -0.00003 -0.00002 1.56238 Y11 2.99912 0.00000 0.00000 0.00227 0.00225 3.00137 Z11 2.72678 0.00000 0.00000 -0.00148 -0.00148 2.72530 X12 -1.20465 0.00000 0.00000 -0.00218 -0.00216 -1.20681 Y12 4.91212 0.00000 0.00000 -0.00095 -0.00096 4.91116 Z12 2.76881 0.00000 0.00000 0.00148 0.00149 2.77030 X13 -0.59833 0.00003 0.00000 0.00007 0.00007 -0.59826 Y13 2.96101 0.00004 0.00000 0.00013 0.00012 2.96113 Z13 -2.85773 -0.00007 0.00000 -0.00022 -0.00021 -2.85794 X14 -1.29514 0.00000 0.00000 -0.00143 -0.00144 -1.29658 Y14 1.98705 0.00000 0.00000 0.00105 0.00104 1.98810 Z14 -4.54128 0.00000 0.00000 -0.00012 -0.00011 -4.54139 X15 -1.30324 0.00000 0.00000 0.00146 0.00146 -1.30177 Y15 4.90306 0.00000 0.00000 0.00063 0.00063 4.90368 Z15 -2.86377 0.00000 0.00000 0.00075 0.00075 -2.86302 X16 1.46685 0.00000 0.00000 0.00007 0.00007 1.46692 Y16 2.99465 0.00000 0.00000 -0.00145 -0.00147 2.99318 Z16 -2.90617 0.00000 0.00000 -0.00099 -0.00099 -2.90717 X17 -1.67614 -0.00004 0.00000 -0.00005 -0.00005 -1.67619 Y17 1.33401 -0.00005 0.00000 -0.00007 -0.00007 1.33393 Z17 -0.03460 0.00009 0.00000 0.00012 0.00013 -0.03447 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002878 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-6.285421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|TEW1 11|19-Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine scf=conver=9||P freq i||1,1|C,-2.703064,0.685456,0.012484|H ,-3.08711,1.709052,0.019265|H,-3.084917,0.167629,-0.871445|H,-3.054773 ,0.167155,0.908556|C,-0.262348,-0.999702,-0.026509|C,-0.266339,1.57107 9,1.453361|H,0.830762,-0.996198,-0.046352|H,-0.600574,-1.524642,0.8708 88|H,-0.632886,-1.52795,-0.909085|H,-0.606466,1.059285,2.357607|H,0.82 6783,1.587064,1.442949|H,-0.637474,2.599382,1.465193|C,-0.31662,1.5668 98,-1.512244|H,-0.685357,1.051502,-2.403142|H,-0.689644,2.594585,-1.51 5442|H,0.776224,1.584702,-1.537881|P,-0.886974,0.705926,-0.018308||Ver 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Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 9 minutes 10.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:51:41 2013.