Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_P(CH3)4+_FREQ_631G_DP)_new.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; --------------------------------- MWT P(CH3)4+ Frequency B3LYP 631G --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P -0.00002 -0.00003 -0.00009 C 0.09823 0.07276 1.81222 H 1.08909 0.41936 2.11795 H -0.6558 0.7637 2.19878 H -0.07811 -0.91992 2.23515 C 0.29289 1.65493 -0.68909 H 1.28427 2.01053 -0.39566 H 0.23565 1.61975 -1.78036 H -0.46097 2.353 -0.31521 C -1.64944 -0.5785 -0.49418 H -1.71696 -0.62495 -1.58445 H -1.83348 -1.57475 -0.08311 H -2.41299 0.10821 -0.11893 C 1.25834 -1.14917 -0.62885 H 1.08904 -2.14826 -0.21832 H 1.20585 -1.19877 -1.7198 H 2.25463 -0.80765 -0.33531 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 -0.000022 -0.000027 -0.000090 2 6 0 0.098232 0.072764 1.812222 3 1 0 1.089094 0.419355 2.117949 4 1 0 -0.655797 0.763700 2.198783 5 1 0 -0.078105 -0.919922 2.235149 6 6 0 0.292886 1.654927 -0.689091 7 1 0 1.284266 2.010534 -0.395657 8 1 0 0.235653 1.619746 -1.780356 9 1 0 -0.460967 2.353001 -0.315211 10 6 0 -1.649444 -0.578495 -0.494178 11 1 0 -1.716960 -0.624951 -1.584446 12 1 0 -1.833476 -1.574754 -0.083114 13 1 0 -2.412994 0.108213 -0.118933 14 6 0 1.258343 -1.149168 -0.628849 15 1 0 1.089039 -2.148265 -0.218320 16 1 0 1.205852 -1.198768 -1.719796 17 1 0 2.254626 -0.807646 -0.335309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816433 0.000000 3 H 2.418294 1.093344 0.000000 4 H 2.418339 1.093335 1.780380 0.000000 5 H 2.418387 1.093338 1.780380 1.780346 0.000000 6 C 1.816422 2.966091 3.168605 3.167665 3.913906 7 H 2.418310 3.168021 2.981301 3.471247 4.167105 8 H 2.418378 3.913905 4.167263 4.166659 4.761579 9 H 2.418370 3.168305 3.473031 2.980604 4.166887 10 C 1.816409 2.966141 3.913886 3.168732 3.167792 11 H 2.418386 3.913960 4.761538 4.167402 4.166792 12 H 2.418308 3.168298 4.166841 3.473089 2.980684 13 H 2.418320 3.168102 4.167142 2.981478 3.471379 14 C 1.816410 2.966109 3.167619 3.913885 3.168774 15 H 2.418389 3.168244 3.471430 4.167299 2.981705 16 H 2.418367 3.913920 4.166562 4.761542 4.167480 17 H 2.418276 3.168130 2.980347 4.166691 3.472966 6 7 8 9 10 6 C 0.000000 7 H 1.093341 0.000000 8 H 1.093331 1.780364 0.000000 9 H 1.093338 1.780335 1.780335 0.000000 10 C 2.966279 3.914005 3.168613 3.168308 0.000000 11 H 3.168436 4.167296 2.981567 3.472272 1.093344 12 H 3.914009 4.761543 4.167344 4.167122 1.093331 13 H 3.168468 4.167149 3.472807 2.981276 1.093337 14 C 2.966258 3.168401 3.168398 3.914024 2.966316 15 H 3.914046 4.167154 4.167269 4.761649 3.168527 16 H 3.168507 3.472623 2.981438 4.167278 3.168532 17 H 3.168257 2.981171 3.472268 4.167078 3.914015 11 12 13 14 15 11 H 0.000000 12 H 1.780365 0.000000 13 H 1.780371 1.780310 0.000000 14 C 3.168659 3.168327 3.914044 0.000000 15 H 3.472811 2.981323 4.167230 1.093340 0.000000 16 H 2.981680 3.472407 4.167374 1.093335 1.780343 17 H 4.167399 4.167090 4.761543 1.093336 1.780320 16 17 16 H 0.000000 17 H 1.780367 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000022 0.000027 -0.000090 2 6 0 -0.096792 -0.074471 1.812230 3 1 0 -1.086022 -0.425373 2.118326 4 1 0 0.660327 -0.762564 2.197821 5 1 0 0.075708 0.918630 2.235762 6 6 0 -0.286480 -1.655627 -0.690101 7 1 0 -1.276198 -2.015538 -0.396304 8 1 0 -0.230078 -1.619426 -1.781376 9 1 0 0.470485 -2.350849 -0.317196 10 6 0 1.646730 0.585660 -0.494792 11 1 0 1.713368 0.633178 -1.585068 12 1 0 1.826903 1.582375 -0.083125 13 1 0 2.413345 -0.098157 -0.120520 14 6 0 -1.263474 1.144411 -0.627233 15 1 0 -1.098041 2.143904 -0.216090 16 1 0 -1.211874 1.195012 -1.718177 17 1 0 -2.258153 0.798565 -0.333317 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090291 3.3089564 3.3087149 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6748714763 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827007912 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.10545519D+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 2.80D+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 3.47D-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 5.06D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.17D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.47D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89085 -0.89084 -0.89083 -0.73298 -0.63375 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53928 -0.53928 -0.53926 Alpha virt. eigenvalues -- -0.11006 -0.11004 -0.11003 -0.10155 -0.05101 Alpha virt. eigenvalues -- -0.04129 -0.04128 -0.03826 -0.03825 -0.03824 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19724 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43575 0.43578 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46738 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57685 0.57692 0.57693 0.68544 Alpha virt. eigenvalues -- 0.68545 0.68547 0.69735 0.69735 0.69736 Alpha virt. eigenvalues -- 0.71102 0.71617 0.71617 0.71620 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81611 0.81613 1.09564 Alpha virt. eigenvalues -- 1.09568 1.09574 1.22826 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23842 1.30725 1.30725 1.50570 1.50582 Alpha virt. eigenvalues -- 1.50587 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87424 1.87425 1.87997 1.87999 Alpha virt. eigenvalues -- 1.88000 1.93263 1.93263 1.93264 1.96534 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14678 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19108 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41954 2.47496 2.47498 2.47499 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65356 2.65359 2.65360 2.67378 Alpha virt. eigenvalues -- 2.67378 2.67381 2.95815 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22450 3.22451 3.24324 Alpha virt. eigenvalues -- 3.24325 3.25148 3.25149 3.25150 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150707 0.345274 -0.021438 -0.021439 -0.021437 0.345265 2 C 0.345274 5.135765 0.377505 0.377509 0.377509 -0.032269 3 H -0.021438 0.377505 0.484078 -0.016357 -0.016357 -0.001793 4 H -0.021439 0.377509 -0.016357 0.484073 -0.016359 -0.001798 5 H -0.021437 0.377509 -0.016357 -0.016359 0.484067 0.001668 6 C 0.345265 -0.032269 -0.001793 -0.001798 0.001668 5.135764 7 H -0.021434 -0.001795 0.000785 -0.000138 0.000006 0.377503 8 H -0.021442 0.001668 0.000006 0.000006 -0.000029 0.377513 9 H -0.021430 -0.001796 -0.000137 0.000786 0.000006 0.377507 10 C 0.345269 -0.032266 0.001668 -0.001792 -0.001797 -0.032260 11 H -0.021440 0.001668 -0.000029 0.000006 0.000006 -0.001793 12 H -0.021433 -0.001796 0.000006 -0.000137 0.000786 0.001668 13 H -0.021433 -0.001795 0.000006 0.000784 -0.000138 -0.001795 14 C 0.345269 -0.032268 -0.001798 0.001668 -0.001791 -0.032259 15 H -0.021432 -0.001794 -0.000138 0.000006 0.000784 0.001668 16 H -0.021441 0.001668 0.000006 -0.000029 0.000006 -0.001794 17 H -0.021433 -0.001797 0.000787 0.000006 -0.000137 -0.001796 7 8 9 10 11 12 1 P -0.021434 -0.021442 -0.021430 0.345269 -0.021440 -0.021433 2 C -0.001795 0.001668 -0.001796 -0.032266 0.001668 -0.001796 3 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 4 H -0.000138 0.000006 0.000786 -0.001792 0.000006 -0.000137 5 H 0.000006 -0.000029 0.000006 -0.001797 0.000006 0.000786 6 C 0.377503 0.377513 0.377507 -0.032260 -0.001793 0.001668 7 H 0.484073 -0.016357 -0.016362 0.001668 0.000006 -0.000029 8 H -0.016357 0.484061 -0.016359 -0.001793 0.000785 0.000006 9 H -0.016362 -0.016359 0.484061 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001793 -0.001795 5.135763 0.377509 0.377507 11 H 0.000006 0.000785 -0.000137 0.377509 0.484057 -0.016356 12 H -0.000029 0.000006 0.000006 0.377507 -0.016356 0.484062 13 H 0.000006 -0.000137 0.000785 0.377505 -0.016357 -0.016362 14 C -0.001795 -0.001794 0.001668 -0.032257 -0.001793 -0.001795 15 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 16 H -0.000137 0.000785 0.000006 -0.001793 0.000784 -0.000137 17 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021433 0.345269 -0.021432 -0.021441 -0.021433 2 C -0.001795 -0.032268 -0.001794 0.001668 -0.001797 3 H 0.000006 -0.001798 -0.000138 0.000006 0.000787 4 H 0.000784 0.001668 0.000006 -0.000029 0.000006 5 H -0.000138 -0.001791 0.000784 0.000006 -0.000137 6 C -0.001795 -0.032259 0.001668 -0.001794 -0.001796 7 H 0.000006 -0.001795 0.000006 -0.000137 0.000785 8 H -0.000137 -0.001794 0.000006 0.000785 -0.000137 9 H 0.000785 0.001668 -0.000029 0.000006 0.000006 10 C 0.377505 -0.032257 -0.001795 -0.001793 0.001668 11 H -0.016357 -0.001793 -0.000137 0.000784 0.000006 12 H -0.016362 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484063 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135761 0.377508 0.377510 0.377503 15 H 0.000006 0.377508 0.484056 -0.016358 -0.016362 16 H 0.000006 0.377510 -0.016358 0.484059 -0.016357 17 H -0.000029 0.377503 -0.016362 -0.016357 0.484069 Mulliken charges: 1 1 P 0.725447 2 C -0.510992 3 H 0.193202 4 H 0.193206 5 H 0.193209 6 C -0.511001 7 H 0.193211 8 H 0.193214 9 H 0.193215 10 C -0.511011 11 H 0.193219 12 H 0.193216 13 H 0.193218 14 C -0.511005 15 H 0.193221 16 H 0.193217 17 H 0.193213 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725447 2 C 0.068625 6 C 0.068640 10 C 0.068642 14 C 0.068647 APT charges: 1 1 P 1.252609 2 C -0.269572 3 H 0.068797 4 H 0.068805 5 H 0.068812 6 C -0.269596 7 H 0.068810 8 H 0.068827 9 H 0.068818 10 C -0.269614 11 H 0.068831 12 H 0.068813 13 H 0.068821 14 C -0.269617 15 H 0.068828 16 H 0.068823 17 H 0.068804 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252609 2 C -0.063158 6 C -0.063141 10 C -0.063148 14 C -0.063161 Electronic spatial extent (au): = 603.1275 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2637 YY= -31.2639 ZZ= -31.2657 XY= -0.0002 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0007 YY= 0.0005 ZZ= -0.0012 XY= -0.0002 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0410 YYY= -1.2212 ZZZ= 2.2547 XYY= -0.8046 XXY= 1.4111 XXZ= -1.0234 XZZ= -0.2350 YZZ= -0.1885 YYZ= -1.2347 XYZ= 0.0501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4870 YYYY= -235.8466 ZZZZ= -231.2236 XXXY= 0.8460 XXXZ= -2.2796 YYYX= -0.6455 YYYZ= 5.1111 ZZZX= -0.9014 ZZZY= -0.6148 XXYY= -78.3004 XXZZ= -82.8997 YYZZ= -81.5260 XXYZ= -4.4951 YYXZ= 3.1818 ZZXY= -0.2029 N-N= 2.626748714763D+02 E-N=-1.693566403533D+03 KE= 4.978534036189D+02 Exact polarizability: 60.524 0.000 60.524 0.000 0.000 60.522 Approx polarizability: 83.299 0.000 83.298 0.000 0.000 83.295 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 --- -11.9206 -6.7850 -5.1345 -0.0033 -0.0032 -0.0030 Low frequencies --- 156.7331 191.6116 192.3976 Diagonal vibrational polarizability: 3.5382742 3.5391020 3.5375876 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 -- 156.7330 191.6116 192.3963 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0146 0.0222 0.0224 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 0.01 0.02 0.00 -0.02 0.00 0.00 3 1 0.09 -0.27 -0.01 0.01 0.04 0.01 -0.13 0.32 -0.01 4 1 0.18 0.21 0.02 0.00 0.02 0.01 -0.24 -0.25 -0.01 5 1 -0.28 0.05 -0.01 0.02 0.03 -0.02 0.31 -0.06 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 7 1 -0.11 0.12 -0.23 -0.02 0.02 -0.01 0.12 -0.12 0.20 8 1 0.28 -0.05 0.01 0.04 -0.04 0.02 -0.21 0.04 -0.01 9 1 -0.17 -0.06 0.22 -0.03 -0.01 0.07 0.17 0.06 -0.18 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 11 1 -0.10 0.28 0.01 -0.14 0.35 -0.01 -0.09 0.31 0.02 12 1 0.12 -0.12 0.24 0.16 -0.16 0.29 0.11 -0.11 0.28 13 1 -0.02 -0.16 -0.25 -0.03 -0.21 -0.34 -0.02 -0.15 -0.24 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 15 1 0.17 0.06 -0.23 -0.26 -0.10 0.32 0.13 0.05 -0.22 16 1 -0.19 -0.22 -0.02 0.28 0.31 0.02 -0.16 -0.21 -0.03 17 1 0.02 0.15 0.24 -0.03 -0.24 -0.37 0.01 0.12 0.19 4 5 6 A A A Frequencies -- 193.2497 220.9647 221.0733 Red. masses -- 1.0255 2.3350 2.3353 Frc consts -- 0.0226 0.0672 0.0672 IR Inten -- 0.0000 0.0000 0.0001 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 -0.01 0.00 0.16 0.05 0.01 -0.05 0.16 0.00 3 1 -0.10 0.34 0.02 0.22 0.07 0.19 -0.08 0.23 0.01 4 1 -0.22 -0.29 -0.04 0.23 0.08 -0.07 -0.08 0.22 0.15 5 1 0.38 -0.08 0.02 0.24 0.08 -0.07 -0.07 0.23 -0.14 6 6 0.01 0.00 0.00 -0.14 0.06 -0.08 0.10 0.04 -0.14 7 1 -0.16 0.17 -0.36 -0.18 0.16 -0.08 0.11 -0.08 -0.25 8 1 0.44 -0.08 0.02 -0.19 0.16 -0.08 0.17 0.19 -0.13 9 1 -0.24 -0.09 0.34 -0.22 -0.08 -0.18 0.14 0.05 -0.19 10 6 -0.01 0.02 -0.01 0.04 0.02 0.17 0.06 -0.16 0.00 11 1 0.00 -0.04 -0.01 0.22 0.07 0.18 0.09 -0.23 0.00 12 1 -0.05 0.05 -0.07 -0.02 -0.01 0.26 0.22 -0.18 -0.04 13 1 0.01 0.07 0.04 -0.01 0.00 0.26 -0.06 -0.28 0.04 14 6 -0.02 -0.01 0.01 -0.07 -0.13 -0.09 -0.10 -0.04 0.13 15 1 -0.03 -0.01 0.01 -0.22 -0.07 -0.19 -0.15 -0.06 0.19 16 1 -0.03 -0.01 0.01 -0.04 -0.24 -0.10 -0.25 0.03 0.13 17 1 -0.01 -0.03 0.03 -0.04 -0.23 -0.10 -0.04 -0.15 0.24 7 8 9 A A A Frequencies -- 268.6045 269.1181 269.1885 Red. masses -- 2.4718 2.4728 2.4730 Frc consts -- 0.1051 0.1055 0.1056 IR Inten -- 1.7680 1.7704 1.7688 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.10 0.08 0.11 0.02 -0.07 0.07 -0.08 0.08 2 6 -0.04 -0.12 0.07 -0.12 -0.02 -0.09 -0.09 0.08 0.09 3 1 -0.05 -0.21 -0.07 -0.18 -0.03 -0.31 -0.14 0.15 -0.01 4 1 -0.06 -0.21 -0.03 -0.21 -0.04 0.05 -0.15 0.13 0.30 5 1 -0.08 -0.21 0.29 -0.21 -0.04 -0.01 -0.14 0.15 -0.04 6 6 0.01 0.14 0.02 -0.12 0.00 0.09 -0.09 0.03 -0.12 7 1 0.01 0.14 -0.01 -0.16 0.23 0.25 -0.14 0.12 -0.17 8 1 0.02 0.21 0.02 -0.24 -0.17 0.08 -0.12 0.25 -0.11 9 1 0.00 0.10 -0.03 -0.22 -0.10 0.12 -0.18 -0.16 -0.29 10 6 0.04 -0.09 -0.11 0.13 0.06 0.00 -0.05 0.10 -0.10 11 1 -0.12 -0.22 -0.13 0.19 0.10 0.01 -0.26 0.11 -0.11 12 1 0.28 -0.08 -0.25 0.07 0.06 0.05 -0.16 0.14 -0.15 13 1 -0.02 -0.19 -0.17 0.12 0.07 0.03 0.15 0.25 -0.24 14 6 -0.06 -0.09 -0.10 -0.07 -0.08 0.11 0.12 -0.09 0.00 15 1 -0.27 0.01 -0.26 -0.18 -0.08 0.16 0.11 -0.07 -0.04 16 1 0.03 -0.27 -0.11 -0.27 0.00 0.10 0.18 -0.13 0.01 17 1 -0.03 -0.22 -0.14 0.04 -0.27 0.26 0.09 -0.04 -0.05 10 11 12 A A A Frequencies -- 614.3616 754.4796 754.7248 Red. masses -- 3.9114 3.5800 3.5803 Frc consts -- 0.8698 1.2007 1.2016 IR Inten -- 0.0000 4.2051 4.2106 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.10 0.14 0.03 -0.07 0.02 0.16 2 6 -0.01 -0.01 0.26 0.03 0.04 -0.03 0.00 0.02 -0.30 3 1 -0.02 -0.01 0.25 -0.01 -0.05 -0.27 0.04 -0.01 -0.22 4 1 -0.01 -0.01 0.25 -0.05 -0.07 -0.06 0.04 0.01 -0.41 5 1 -0.01 -0.01 0.25 -0.06 -0.05 0.22 0.05 0.00 -0.28 6 6 -0.04 -0.23 -0.10 -0.02 -0.26 -0.12 -0.04 -0.12 -0.01 7 1 -0.04 -0.23 -0.09 -0.05 -0.14 -0.05 -0.04 -0.29 -0.19 8 1 -0.04 -0.22 -0.10 -0.10 -0.32 -0.13 0.06 0.12 0.00 9 1 -0.04 -0.23 -0.09 -0.09 -0.34 -0.12 0.02 -0.12 -0.12 10 6 0.23 0.08 -0.07 -0.22 -0.05 0.09 0.18 0.08 -0.01 11 1 0.22 0.08 -0.07 -0.31 -0.17 0.08 -0.03 -0.03 -0.03 12 1 0.22 0.08 -0.07 -0.04 -0.05 -0.01 0.32 0.11 -0.16 13 1 0.23 0.08 -0.07 -0.30 -0.15 0.05 0.21 0.04 -0.13 14 6 -0.18 0.16 -0.09 0.04 0.03 0.01 -0.01 -0.01 0.05 15 1 -0.17 0.16 -0.08 -0.22 0.12 -0.09 -0.02 0.06 -0.11 16 1 -0.17 0.16 -0.09 -0.02 -0.10 0.00 0.23 -0.19 0.06 17 1 -0.18 0.15 -0.08 0.13 -0.20 0.05 -0.09 0.08 -0.13 13 14 15 A A A Frequencies -- 754.8265 821.3974 821.6815 Red. masses -- 3.5810 1.1709 1.1709 Frc consts -- 1.2021 0.4655 0.4658 IR Inten -- 4.2119 0.0002 0.0001 Atom AN X Y Z X Y Z X Y Z 1 15 0.12 -0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.02 -0.12 -0.03 -0.02 0.00 0.05 0.05 0.00 3 1 -0.03 0.07 -0.27 0.02 0.04 0.21 -0.03 -0.07 -0.37 4 1 -0.05 0.03 0.14 0.06 0.06 -0.04 -0.11 -0.12 0.03 5 1 -0.06 0.05 -0.26 0.08 0.03 -0.16 -0.12 -0.06 0.32 6 6 0.05 0.07 0.06 0.07 0.00 -0.02 0.01 -0.02 0.05 7 1 -0.02 0.24 0.03 -0.03 0.42 0.19 -0.05 0.01 -0.14 8 1 -0.03 0.24 0.06 -0.19 -0.13 -0.04 0.01 0.33 0.06 9 1 -0.07 -0.15 -0.10 -0.17 -0.27 -0.03 -0.04 -0.21 -0.20 10 6 -0.08 -0.07 0.05 -0.01 0.06 0.03 -0.02 0.02 -0.06 11 1 -0.27 -0.02 0.05 -0.15 -0.22 0.01 0.37 0.07 -0.02 12 1 -0.24 -0.02 0.01 0.42 0.06 -0.16 0.01 -0.07 0.15 13 1 0.13 0.09 -0.07 -0.20 -0.20 -0.04 -0.25 -0.10 0.19 14 6 -0.23 0.21 -0.11 -0.03 -0.04 -0.01 -0.04 -0.04 0.00 15 1 -0.24 0.22 -0.12 0.25 -0.12 0.09 0.26 -0.11 0.07 16 1 -0.22 0.20 -0.11 0.04 0.12 0.00 0.12 0.08 0.01 17 1 -0.23 0.21 -0.12 -0.13 0.22 -0.04 -0.16 0.26 -0.09 16 17 18 A A A Frequencies -- 821.7505 971.7198 971.7576 Red. masses -- 1.1709 1.3003 1.3003 Frc consts -- 0.4659 0.7234 0.7235 IR Inten -- 0.0000 0.0009 0.0002 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 -0.05 0.05 0.00 0.07 -0.04 0.00 0.04 0.07 0.00 3 1 0.08 -0.15 0.18 -0.06 0.09 -0.26 0.01 -0.10 -0.27 4 1 0.08 -0.06 -0.45 -0.09 0.00 0.36 -0.07 -0.11 -0.10 5 1 0.12 -0.09 0.27 -0.12 0.04 -0.10 -0.07 -0.06 0.36 6 6 0.01 -0.02 0.04 -0.08 0.01 0.02 -0.01 0.03 -0.07 7 1 -0.04 0.00 -0.11 0.01 -0.34 -0.13 0.05 0.03 0.15 8 1 0.01 0.28 0.05 0.15 0.07 0.03 -0.03 -0.36 -0.08 9 1 -0.03 -0.17 -0.17 0.13 0.25 0.04 0.02 0.20 0.20 10 6 0.02 -0.02 0.03 0.00 0.06 0.06 0.03 -0.05 0.05 11 1 -0.19 0.00 0.01 -0.22 -0.18 0.03 -0.28 0.00 0.03 12 1 -0.08 0.03 -0.05 0.32 0.08 -0.16 -0.14 0.04 -0.08 13 1 0.18 0.09 -0.11 -0.09 -0.12 -0.08 0.30 0.14 -0.15 14 6 0.02 -0.01 -0.07 0.01 -0.03 -0.08 -0.06 -0.06 0.01 15 1 0.08 -0.14 0.22 0.14 -0.16 0.19 0.26 -0.11 0.04 16 1 -0.34 0.30 -0.06 -0.24 0.26 -0.07 0.16 0.04 0.03 17 1 0.13 -0.09 0.23 0.07 0.00 0.15 -0.21 0.28 -0.12 19 20 21 A A A Frequencies -- 1012.9150 1012.9900 1013.0461 Red. masses -- 1.5953 1.5948 1.5948 Frc consts -- 0.9643 0.9642 0.9643 IR Inten -- 77.6667 77.6550 77.6759 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.07 0.06 0.08 0.04 -0.01 0.04 -0.05 0.07 2 6 0.02 -0.08 -0.02 -0.09 -0.04 0.00 -0.04 0.05 -0.03 3 1 -0.05 0.15 -0.01 0.03 0.02 0.44 0.05 -0.12 0.05 4 1 0.01 0.08 0.26 0.14 0.12 -0.15 0.04 -0.04 -0.33 5 1 -0.04 0.08 -0.34 0.17 0.02 -0.23 0.09 -0.05 0.15 6 6 0.03 -0.02 -0.04 -0.09 -0.01 0.03 -0.04 0.05 -0.08 7 1 0.01 0.14 0.10 0.00 -0.38 -0.17 0.08 -0.08 0.16 8 1 -0.10 -0.18 -0.05 0.18 0.11 0.04 0.03 -0.37 -0.08 9 1 -0.08 -0.11 0.03 0.14 0.19 -0.03 0.05 0.31 0.25 10 6 0.01 -0.08 -0.06 -0.03 -0.02 0.00 -0.04 0.05 -0.08 11 1 0.21 0.24 -0.03 0.00 0.02 0.00 0.37 0.00 -0.05 12 1 -0.38 -0.09 0.17 -0.11 -0.03 0.05 0.14 -0.07 0.14 13 1 0.16 0.17 0.09 -0.04 0.00 0.04 -0.34 -0.14 0.20 14 6 0.01 -0.06 -0.08 -0.08 -0.06 0.02 0.00 0.02 -0.06 15 1 0.22 -0.21 0.23 0.28 -0.10 0.00 -0.04 -0.03 0.08 16 1 -0.19 0.28 -0.06 0.21 0.05 0.04 -0.21 0.16 -0.06 17 1 0.03 0.07 0.17 -0.25 0.32 -0.15 0.07 -0.04 0.11 22 23 24 A A A Frequencies -- 1360.1336 1360.3938 1360.4883 Red. masses -- 1.2066 1.2064 1.2064 Frc consts -- 1.3152 1.3155 1.3156 IR Inten -- 21.0781 20.9907 21.0344 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 -0.01 0.01 0.00 -0.07 0.00 -0.01 0.09 3 1 0.02 -0.01 0.03 0.09 0.04 0.28 -0.13 -0.02 -0.37 4 1 -0.03 -0.01 0.03 -0.10 0.07 0.27 0.14 -0.09 -0.36 5 1 -0.02 -0.01 0.03 -0.05 -0.13 0.27 0.04 0.17 -0.35 6 6 0.02 0.08 0.03 -0.01 -0.07 -0.03 0.00 -0.01 0.00 7 1 0.08 -0.30 -0.19 -0.07 0.28 0.17 -0.01 0.02 -0.01 8 1 -0.08 -0.35 0.00 0.05 0.33 -0.01 -0.01 0.02 0.00 9 1 -0.17 -0.26 -0.19 0.15 0.23 0.20 0.02 0.01 0.00 10 6 0.09 0.04 -0.03 0.05 0.01 -0.02 0.00 0.00 0.00 11 1 -0.41 -0.15 -0.06 -0.23 -0.06 -0.03 -0.01 0.01 0.00 12 1 -0.39 0.02 0.20 -0.21 0.01 0.10 -0.01 0.01 -0.02 13 1 -0.29 -0.27 0.18 -0.15 -0.13 0.12 0.00 -0.01 -0.01 14 6 0.01 0.00 0.00 0.04 -0.04 0.02 0.07 -0.06 0.04 15 1 -0.04 0.01 -0.01 -0.22 0.07 -0.13 -0.33 0.12 -0.23 16 1 -0.05 0.01 0.00 -0.20 0.17 0.01 -0.32 0.27 0.02 17 1 -0.01 0.03 -0.03 -0.09 0.22 -0.11 -0.15 0.33 -0.21 25 26 27 A A A Frequencies -- 1388.0165 1453.5236 1453.6040 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3444 1.3059 1.3061 IR Inten -- 0.0006 0.0002 0.0003 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 -0.06 -0.02 -0.01 0.00 0.01 0.03 0.00 3 1 0.09 0.03 0.27 -0.07 0.02 -0.14 0.13 -0.22 0.11 4 1 -0.10 0.06 0.26 0.16 0.23 0.07 -0.24 -0.24 0.02 5 1 -0.04 -0.12 0.26 0.22 -0.09 0.09 -0.06 0.10 -0.15 6 6 0.01 0.06 0.02 -0.02 0.01 -0.02 -0.03 -0.01 0.03 7 1 0.06 -0.24 -0.15 0.10 -0.08 0.25 -0.12 0.23 -0.01 8 1 -0.05 -0.28 0.00 0.23 0.06 0.00 0.24 -0.22 0.03 9 1 -0.13 -0.20 -0.16 -0.11 -0.11 -0.04 0.24 0.07 -0.36 10 6 -0.06 -0.02 0.02 0.02 -0.02 0.02 0.00 -0.03 -0.02 11 1 0.27 0.09 0.04 0.05 0.32 0.04 -0.23 0.28 -0.02 12 1 0.25 -0.01 -0.13 -0.12 0.17 -0.36 0.20 -0.04 -0.07 13 1 0.19 0.17 -0.12 -0.14 -0.20 -0.01 -0.03 0.15 0.36 14 6 0.04 -0.04 0.02 0.02 0.02 -0.01 0.01 0.01 -0.01 15 1 -0.23 0.08 -0.15 -0.06 -0.10 0.31 -0.06 -0.04 0.14 16 1 -0.22 0.19 0.01 -0.21 -0.33 -0.03 -0.06 -0.14 -0.01 17 1 -0.10 0.23 -0.14 -0.07 0.11 -0.18 -0.03 0.08 -0.03 28 29 30 A A A Frequencies -- 1453.7189 1461.0668 1461.1573 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3063 1.3122 1.3124 IR Inten -- 0.0000 0.0005 0.0003 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 0.03 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.02 0.00 3 1 -0.08 0.35 0.11 -0.13 0.18 -0.14 0.06 -0.29 -0.11 4 1 0.08 -0.05 -0.19 0.24 0.27 0.01 -0.05 0.07 0.17 5 1 -0.37 0.02 0.08 0.12 -0.11 0.16 0.33 -0.03 -0.05 6 6 -0.02 0.01 -0.02 0.01 -0.01 0.02 0.03 0.00 -0.01 7 1 0.11 -0.08 0.29 -0.14 0.16 -0.28 0.03 -0.14 -0.13 8 1 0.28 0.06 0.00 -0.17 -0.14 0.00 -0.31 0.14 -0.02 9 1 -0.11 -0.12 -0.05 0.20 0.15 -0.08 -0.12 0.01 0.29 10 6 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.00 -0.02 -0.02 11 1 -0.11 -0.01 -0.02 -0.07 -0.25 -0.03 -0.20 0.24 -0.01 12 1 0.12 -0.08 0.11 0.12 -0.14 0.30 0.18 -0.03 -0.06 13 1 0.04 0.13 0.14 0.12 0.19 0.05 -0.03 0.13 0.31 14 6 0.00 0.02 0.03 0.02 0.02 0.00 -0.01 0.01 0.03 15 1 0.31 0.03 -0.14 0.00 -0.09 0.25 0.26 0.04 -0.17 16 1 -0.25 0.03 0.01 -0.22 -0.29 -0.03 -0.17 0.09 0.01 17 1 -0.01 -0.27 -0.34 -0.07 0.06 -0.21 0.00 -0.24 -0.24 31 32 33 A A A Frequencies -- 1480.6560 1480.6872 1480.8178 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3448 1.3448 1.3450 IR Inten -- 25.6378 25.6228 25.6293 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.01 0.01 0.01 -0.03 0.01 0.00 3 1 -0.15 0.30 -0.10 0.08 -0.12 0.09 0.02 -0.26 -0.19 4 1 0.25 0.22 -0.08 -0.16 -0.18 -0.02 0.03 0.18 0.20 5 1 -0.03 -0.09 0.18 -0.09 0.08 -0.13 0.42 -0.06 -0.01 6 6 0.00 0.01 0.00 0.01 0.01 -0.03 -0.03 0.01 -0.01 7 1 0.04 -0.07 0.04 0.16 -0.26 0.17 0.08 0.02 0.34 8 1 0.00 0.03 0.00 -0.06 0.25 -0.02 0.43 -0.02 0.02 9 1 -0.06 -0.05 0.04 -0.27 -0.13 0.29 -0.04 -0.13 -0.22 10 6 0.00 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.02 -0.01 11 1 -0.25 0.26 -0.02 -0.09 -0.17 -0.03 -0.03 -0.28 -0.02 12 1 0.23 -0.05 -0.04 0.14 -0.13 0.24 0.05 -0.12 0.28 13 1 -0.03 0.16 0.37 0.11 0.19 0.07 0.11 0.13 -0.03 14 6 -0.01 -0.02 -0.02 0.02 0.01 -0.02 -0.01 -0.01 0.00 15 1 -0.23 0.04 -0.06 -0.23 -0.10 0.33 0.00 0.05 -0.14 16 1 0.33 0.14 0.01 -0.02 -0.30 -0.03 0.08 0.15 0.01 17 1 0.05 0.14 0.38 -0.06 0.27 0.04 0.03 -0.04 0.08 34 35 36 A A A Frequencies -- 3063.1570 3063.1986 3063.2629 Red. masses -- 1.0331 1.0330 1.0330 Frc consts -- 5.7110 5.7111 5.7114 IR Inten -- 4.8728 4.8758 4.8733 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 0.00 0.03 0.00 0.00 -0.03 3 1 0.02 0.01 -0.01 0.34 0.12 -0.10 -0.30 -0.11 0.09 4 1 -0.01 0.01 0.00 -0.26 0.24 -0.13 0.23 -0.21 0.11 5 1 0.00 -0.02 -0.01 -0.06 -0.35 -0.14 0.05 0.30 0.12 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.01 7 1 0.03 0.01 -0.01 0.16 0.05 -0.05 0.42 0.14 -0.13 8 1 0.00 0.00 0.03 -0.01 -0.01 0.18 -0.03 -0.02 0.46 9 1 -0.02 0.01 -0.01 -0.12 0.11 -0.06 -0.32 0.29 -0.16 10 6 0.03 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 11 1 -0.02 -0.01 0.38 0.01 0.01 -0.31 0.00 0.00 -0.09 12 1 -0.06 -0.35 -0.15 0.05 0.28 0.12 0.01 0.07 0.03 13 1 -0.26 0.24 -0.13 0.22 -0.20 0.11 0.06 -0.06 0.03 14 6 0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.07 0.39 0.17 0.04 0.23 0.10 0.01 0.05 0.02 16 1 0.03 0.01 -0.43 0.02 0.01 -0.25 0.00 0.00 -0.06 17 1 -0.39 -0.14 0.12 -0.23 -0.08 0.07 -0.06 -0.02 0.02 37 38 39 A A A Frequencies -- 3065.3022 3156.5248 3156.5764 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7202 6.4913 6.4917 IR Inten -- 0.0017 0.0004 0.0006 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 -0.02 -0.04 -0.01 0.00 0.00 -0.05 0.00 3 1 -0.26 -0.09 0.08 0.32 0.11 -0.10 0.12 0.03 -0.04 4 1 0.20 -0.18 0.10 0.15 -0.14 0.08 -0.21 0.18 -0.10 5 1 0.05 0.26 0.11 0.01 0.12 0.05 0.07 0.38 0.16 6 6 0.00 0.02 0.01 0.04 -0.01 0.01 -0.02 -0.01 0.04 7 1 -0.27 -0.09 0.08 -0.23 -0.08 0.07 0.25 0.09 -0.07 8 1 0.02 0.01 -0.30 0.01 0.00 -0.08 0.02 0.01 -0.35 9 1 0.21 -0.19 0.10 -0.23 0.21 -0.12 -0.06 0.05 -0.02 10 6 -0.02 -0.01 0.01 -0.01 -0.02 -0.05 -0.02 0.04 -0.01 11 1 0.01 0.01 -0.29 -0.03 -0.02 0.42 -0.01 0.00 0.08 12 1 0.04 0.26 0.11 0.05 0.28 0.11 -0.05 -0.27 -0.12 13 1 0.20 -0.18 0.10 0.08 -0.08 0.03 0.27 -0.24 0.13 14 6 0.02 -0.01 0.01 0.01 0.04 0.04 0.03 0.02 -0.03 15 1 0.05 0.26 0.11 -0.07 -0.41 -0.17 -0.01 -0.10 -0.05 16 1 0.02 0.01 -0.28 0.02 0.02 -0.34 -0.01 -0.01 0.29 17 1 -0.25 -0.09 0.08 -0.10 -0.03 0.04 -0.37 -0.13 0.11 40 41 42 A A A Frequencies -- 3157.0210 3157.0478 3157.0740 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4818 6.4819 6.4821 IR Inten -- 0.0012 0.0015 0.0029 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 0.00 -0.06 -0.01 0.00 0.01 -0.05 0.00 3 1 -0.10 -0.04 0.03 0.46 0.16 -0.14 0.03 0.00 -0.01 4 1 -0.08 0.07 -0.04 0.22 -0.21 0.11 -0.28 0.24 -0.14 5 1 0.00 0.00 0.00 0.02 0.17 0.07 0.07 0.39 0.17 6 6 -0.06 0.01 -0.01 0.02 0.01 -0.02 0.00 0.02 -0.05 7 1 0.39 0.15 -0.12 -0.18 -0.06 0.05 -0.19 -0.07 0.05 8 1 -0.01 0.00 0.03 -0.01 -0.01 0.19 -0.02 -0.01 0.47 9 1 0.32 -0.30 0.16 0.00 0.00 0.00 0.18 -0.16 0.08 10 6 0.02 -0.05 0.00 0.02 -0.01 0.05 0.00 0.02 0.01 11 1 0.00 -0.01 0.02 0.03 0.02 -0.47 0.01 0.01 -0.12 12 1 0.07 0.35 0.15 -0.02 -0.12 -0.04 -0.04 -0.22 -0.09 13 1 -0.25 0.22 -0.13 -0.24 0.22 -0.11 0.09 -0.07 0.04 14 6 0.03 0.04 0.01 0.02 0.01 -0.03 -0.01 0.01 0.04 15 1 -0.06 -0.37 -0.15 0.00 -0.05 -0.03 -0.03 -0.18 -0.07 16 1 0.01 0.01 -0.08 -0.01 -0.01 0.25 0.02 0.02 -0.39 17 1 -0.30 -0.10 0.09 -0.28 -0.10 0.08 0.17 0.06 -0.05 43 44 45 A A A Frequencies -- 3158.9137 3158.9800 3159.0124 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4942 6.4944 6.4946 IR Inten -- 3.7146 3.7137 3.7137 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 -0.03 -0.04 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 3 1 0.31 0.10 -0.10 0.32 0.12 -0.10 0.06 0.03 -0.02 4 1 -0.06 0.04 -0.03 0.24 -0.23 0.13 0.24 -0.22 0.12 5 1 0.06 0.39 0.17 -0.01 -0.01 0.00 -0.05 -0.23 -0.10 6 6 -0.02 0.01 -0.01 -0.05 0.00 0.03 -0.02 0.02 -0.05 7 1 0.09 0.03 -0.03 0.44 0.16 -0.13 -0.01 0.00 0.00 8 1 -0.01 0.00 0.09 0.01 0.01 -0.28 -0.03 -0.01 0.43 9 1 0.12 -0.11 0.06 0.14 -0.14 0.08 0.30 -0.27 0.14 10 6 0.00 -0.03 -0.04 0.00 0.02 0.02 -0.02 0.04 -0.04 11 1 -0.02 -0.02 0.32 0.01 0.01 -0.15 -0.02 -0.01 0.33 12 1 0.07 0.39 0.16 -0.04 -0.22 -0.09 -0.03 -0.12 -0.06 13 1 -0.06 0.05 -0.04 0.08 -0.07 0.04 0.33 -0.29 0.16 14 6 -0.02 -0.04 -0.03 -0.03 -0.01 0.04 0.02 0.01 -0.02 15 1 0.07 0.44 0.18 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.02 -0.02 0.23 0.01 0.01 -0.37 -0.01 -0.01 0.21 17 1 0.23 0.08 -0.08 0.34 0.12 -0.10 -0.18 -0.06 0.05 ------------------- - 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 -- 545.39901 545.41099 545.45081 X 1.00000 -0.00203 0.00198 Y 0.00203 1.00000 0.00076 Z -0.00198 -0.00075 1.00000 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 0.15880 0.15879 Rotational constants (GHZ): 3.30903 3.30896 3.30871 Zero-point vibrational energy 400862.2 (Joules/Mol) 95.80836 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.50 275.69 276.81 278.04 317.92 (Kelvin) 318.07 386.46 387.20 387.30 883.93 1085.53 1085.88 1086.03 1181.81 1182.21 1182.31 1398.09 1398.14 1457.36 1457.46 1457.55 1956.93 1957.30 1957.44 1997.04 2091.29 2091.41 2091.57 2102.15 2102.28 2130.33 2130.38 2130.56 4407.19 4407.25 4407.35 4410.28 4541.53 4541.60 4542.24 4542.28 4542.32 4544.97 4545.06 4545.11 Zero-point correction= 0.152680 (Hartree/Particle) Thermal correction to Energy= 0.161215 Thermal correction to Enthalpy= 0.162159 Thermal correction to Gibbs Free Energy= 0.121134 Sum of electronic and zero-point Energies= -500.674328 Sum of electronic and thermal Energies= -500.665793 Sum of electronic and thermal Enthalpies= -500.664849 Sum of electronic and thermal Free Energies= -500.705874 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.164 30.309 86.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.386 24.348 20.319 Vibration 1 0.620 1.895 2.589 Vibration 2 0.634 1.851 2.212 Vibration 3 0.634 1.850 2.205 Vibration 4 0.635 1.849 2.196 Vibration 5 0.648 1.809 1.951 Vibration 6 0.648 1.809 1.950 Vibration 7 0.673 1.731 1.605 Vibration 8 0.674 1.730 1.602 Vibration 9 0.674 1.730 1.601 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.191640D-55 -55.717514 -128.294318 Total V=0 0.323906D+15 14.510419 33.411475 Vib (Bot) 0.389082D-68 -68.409959 -157.519752 Vib (Bot) 1 0.129116D+01 0.110979 0.255538 Vib (Bot) 2 0.104390D+01 0.018657 0.042960 Vib (Bot) 3 0.103934D+01 0.016757 0.038585 Vib (Bot) 4 0.103442D+01 0.014698 0.033844 Vib (Bot) 5 0.894820D+00 -0.048264 -0.111132 Vib (Bot) 6 0.894340D+00 -0.048497 -0.111670 Vib (Bot) 7 0.720013D+00 -0.142660 -0.328486 Vib (Bot) 8 0.718451D+00 -0.143603 -0.330657 Vib (Bot) 9 0.718238D+00 -0.143732 -0.330954 Vib (Bot) 10 0.239452D+00 -0.620781 -1.429402 Vib (V=0) 0.657619D+02 1.817974 4.186040 Vib (V=0) 1 0.188459D+01 0.275216 0.633709 Vib (V=0) 2 0.165746D+01 0.219444 0.505288 Vib (V=0) 3 0.165335D+01 0.218366 0.502806 Vib (V=0) 4 0.164893D+01 0.217201 0.500124 Vib (V=0) 5 0.152504D+01 0.183281 0.422019 Vib (V=0) 6 0.152462D+01 0.183161 0.421744 Vib (V=0) 7 0.137659D+01 0.138806 0.319613 Vib (V=0) 8 0.137531D+01 0.138401 0.318681 Vib (V=0) 9 0.137514D+01 0.138346 0.318554 Vib (V=0) 10 0.105438D+01 0.022997 0.052953 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144193D+06 5.158943 11.878906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000017354 0.000023840 0.000032631 2 6 0.000003298 0.000003414 -0.000004565 3 1 -0.000035578 -0.000010170 0.000001463 4 1 0.000024451 -0.000018368 -0.000007197 5 1 0.000009686 0.000029354 -0.000007613 6 6 -0.000003334 -0.000004560 -0.000006221 7 1 -0.000029039 -0.000003429 -0.000016465 8 1 -0.000000143 -0.000001802 0.000029507 9 1 0.000019349 -0.000021226 -0.000012971 10 6 -0.000014760 -0.000012263 -0.000009180 11 1 -0.000006780 -0.000001390 0.000033672 12 1 0.000006242 0.000024759 -0.000014159 13 1 0.000017149 -0.000020056 -0.000015186 14 6 0.000003914 -0.000007038 -0.000007709 15 1 0.000001891 0.000029111 -0.000012088 16 1 0.000008752 0.000001154 0.000028313 17 1 -0.000022451 -0.000011330 -0.000012232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035578 RMS 0.000016925 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 --- 0.00094 0.00146 0.00147 0.00149 0.00415 Eigenvalues --- 0.00415 0.00711 0.00714 0.00714 0.03867 Eigenvalues --- 0.03869 0.03869 0.03919 0.05228 0.05229 Eigenvalues --- 0.05231 0.06184 0.06184 0.09886 0.09887 Eigenvalues --- 0.09888 0.10170 0.10171 0.10172 0.11144 Eigenvalues --- 0.11145 0.15983 0.15986 0.15988 0.20333 Eigenvalues --- 0.35728 0.35736 0.35739 0.56643 0.64942 Eigenvalues --- 0.64947 0.64953 0.72698 0.72699 0.72701 Eigenvalues --- 0.83485 0.83492 0.83495 0.86486 0.86489 Angle between quadratic step and forces= 79.84 degrees. Linear search not attempted -- first point. TrRot= 0.000034 0.000027 0.000044 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00004 0.00002 0.00000 0.00018 0.00021 0.00017 Y1 -0.00005 0.00002 0.00000 0.00015 0.00018 0.00013 Z1 -0.00017 0.00003 0.00000 0.00026 0.00030 0.00013 X2 0.18563 0.00000 0.00000 0.00001 0.00005 0.18568 Y2 0.13750 0.00000 0.00000 0.00002 0.00005 0.13755 Z2 3.42460 0.00000 0.00000 0.00015 0.00019 3.42480 X3 2.05809 -0.00004 0.00000 -0.00037 -0.00033 2.05776 Y3 0.79247 -0.00001 0.00000 0.00044 0.00046 0.79293 Z3 4.00234 0.00000 0.00000 0.00054 0.00058 4.00292 X4 -1.23928 0.00002 0.00000 -0.00034 -0.00029 -1.23957 Y4 1.44318 -0.00002 0.00000 -0.00051 -0.00048 1.44270 Z4 4.15510 -0.00001 0.00000 0.00018 0.00023 4.15533 X5 -0.14760 0.00001 0.00000 0.00049 0.00054 -0.14706 Y5 -1.73840 0.00003 0.00000 -0.00005 -0.00002 -1.73842 Z5 4.22382 -0.00001 0.00000 -0.00002 0.00003 4.22385 X6 0.55347 0.00000 0.00000 -0.00011 -0.00008 0.55340 Y6 3.12736 0.00000 0.00000 -0.00016 -0.00013 3.12723 Z6 -1.30219 -0.00001 0.00000 -0.00024 -0.00020 -1.30240 X7 2.42691 -0.00003 0.00000 0.00003 0.00005 2.42697 Y7 3.79936 0.00000 0.00000 0.00005 0.00008 3.79944 Z7 -0.74768 -0.00002 0.00000 -0.00128 -0.00124 -0.74892 X8 0.44532 0.00000 0.00000 -0.00094 -0.00092 0.44440 Y8 3.06088 0.00000 0.00000 -0.00065 -0.00062 3.06026 Z8 -3.36439 0.00003 0.00000 -0.00010 -0.00006 -3.36445 X9 -0.87110 0.00002 0.00000 0.00021 0.00023 -0.87087 Y9 4.44653 -0.00002 0.00000 -0.00005 -0.00003 4.44650 Z9 -0.59566 -0.00001 0.00000 -0.00007 -0.00003 -0.59569 X10 -3.11700 -0.00001 0.00000 0.00024 0.00027 -3.11672 Y10 -1.09320 -0.00001 0.00000 0.00009 0.00011 -1.09308 Z10 -0.93386 -0.00001 0.00000 0.00007 0.00012 -0.93374 X11 -3.24458 -0.00001 0.00000 0.00024 0.00027 -3.24431 Y11 -1.18099 0.00000 0.00000 0.00026 0.00028 -1.18070 Z11 -2.99417 0.00003 0.00000 0.00016 0.00021 -2.99396 X12 -3.46477 0.00001 0.00000 0.00031 0.00035 -3.46442 Y12 -2.97585 0.00002 0.00000 0.00006 0.00008 -2.97577 Z12 -0.15706 -0.00001 0.00000 -0.00021 -0.00015 -0.15722 X13 -4.55990 0.00002 0.00000 0.00013 0.00017 -4.55973 Y13 0.20449 -0.00002 0.00000 -0.00013 -0.00010 0.20439 Z13 -0.22475 -0.00002 0.00000 0.00001 0.00007 -0.22469 X14 2.37792 0.00000 0.00000 -0.00011 -0.00008 2.37785 Y14 -2.17161 -0.00001 0.00000 0.00006 0.00009 -2.17153 Z14 -1.18835 -0.00001 0.00000 0.00002 0.00006 -1.18829 X15 2.05799 0.00000 0.00000 -0.00130 -0.00127 2.05672 Y15 -4.05963 0.00003 0.00000 -0.00023 -0.00020 -4.05983 Z15 -0.41257 -0.00001 0.00000 -0.00140 -0.00136 -0.41393 X16 2.27873 0.00001 0.00000 0.00085 0.00087 2.27960 Y16 -2.26534 0.00000 0.00000 0.00142 0.00144 -2.26390 Z16 -3.24994 0.00003 0.00000 -0.00001 0.00003 -3.24991 X17 4.26063 -0.00002 0.00000 -0.00010 -0.00007 4.26056 Y17 -1.52623 -0.00001 0.00000 -0.00122 -0.00119 -1.52742 Z17 -0.63364 -0.00001 0.00000 0.00119 0.00122 -0.63242 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-4.045033D-08 Optimization completed. -- Stationary point found. 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 5 minutes 25.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:19:04 2015.