Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88855/Gau-2806.inp" -scrdir="/home/scan-user-1/run/88855/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2807. 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: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622925.cx1b/rwf ---------------------------------------------------------------------- # 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; ------------------------ Optimisation P(CH3)4plus ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.81542 1.57543 0.00005 H 1.443 2.60334 0.00208 H 1.44264 1.06333 -0.89106 H 1.44272 1.05985 0.88918 C 4.23717 2.43423 -1.48151 C 4.2373 2.42868 1.48461 C 4.23703 -0.13738 -0.00326 H 3.87707 1.92621 -2.38014 H 3.87653 3.46632 -1.48721 H 5.33042 2.43895 -1.48898 H 3.87696 1.91751 2.38135 H 5.33055 2.43304 1.4922 H 3.87698 3.46084 1.49401 H 5.33029 -0.1463 -0.00363 H 3.87693 -0.66151 0.88606 H 3.87635 -0.65837 -0.8942 P 3.63181 1.57518 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815419 1.575431 0.000049 2 1 0 1.442999 2.603336 0.002079 3 1 0 1.442639 1.063334 -0.891062 4 1 0 1.442716 1.059848 0.889181 5 6 0 4.237170 2.434233 -1.481514 6 6 0 4.237297 2.428676 1.484610 7 6 0 4.237028 -0.137380 -0.003262 8 1 0 3.877066 1.926206 -2.380136 9 1 0 3.876534 3.466317 -1.487213 10 1 0 5.330422 2.438954 -1.488983 11 1 0 3.876956 1.917509 2.381353 12 1 0 5.330551 2.433038 1.492196 13 1 0 3.876975 3.460842 1.494013 14 1 0 5.330287 -0.146301 -0.003632 15 1 0 3.876927 -0.661513 0.886062 16 1 0 3.876349 -0.658367 -0.894198 17 15 0 3.631812 1.575176 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780255 0.000000 4 H 1.093293 1.780254 1.780246 0.000000 5 C 2.966049 3.168128 3.168186 3.913835 0.000000 6 C 2.966048 3.168044 3.913833 3.168266 2.966129 7 C 2.966129 3.913841 3.168361 3.168279 2.966213 8 H 3.168393 3.472483 2.981329 4.167142 1.093292 9 H 3.167900 2.980741 3.471825 4.166751 1.093292 10 H 3.913839 4.166815 4.167097 4.761497 1.093288 11 H 3.168211 3.472096 4.167039 2.981222 3.913885 12 H 3.913840 4.166835 4.761498 4.167078 3.168349 13 H 3.168078 2.980843 4.166848 3.472205 3.168190 14 H 3.913907 4.761465 4.167080 4.167148 3.168311 15 H 3.168399 4.167094 3.472611 2.981355 3.913928 16 H 3.168117 4.166919 2.981142 3.472070 3.168486 17 P 1.816393 2.418268 2.418346 2.418347 1.816379 6 7 8 9 10 6 C 0.000000 7 C 2.966211 0.000000 8 H 3.913886 3.168200 0.000000 9 H 3.168372 3.913911 1.780240 0.000000 10 H 3.168167 3.168655 1.780255 1.780244 0.000000 11 H 1.093291 3.168376 4.761497 4.167086 4.167010 12 H 1.093289 3.168475 4.167068 3.472565 2.981185 13 H 1.093292 3.913908 4.167030 2.981231 3.472035 14 H 3.168596 1.093295 3.472018 4.167184 2.981579 15 H 3.168185 1.093291 4.167054 4.761451 4.167299 16 H 3.913930 1.093290 2.981280 4.167096 3.472966 17 P 1.816378 1.816355 2.418321 2.418267 2.418340 11 12 13 14 15 11 H 0.000000 12 H 1.780255 0.000000 13 H 1.780238 1.780244 0.000000 14 H 3.472699 2.981693 4.167318 0.000000 15 H 2.981149 3.472271 4.166943 1.780240 0.000000 16 H 4.167058 4.167297 4.761453 1.780240 1.780263 17 P 2.418320 2.418342 2.418265 2.418329 2.418268 16 17 16 H 0.000000 17 P 2.418274 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): 3.3091593 3.3090364 3.3089158 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 262.6810733289 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=48791738. 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) = -500.827011720 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 0.10546268D+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. 12 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= 1.47D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 -4.96981 -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 1.75111 1.85231 1.85231 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 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 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 2.67387 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 5.135751 0.377512 0.377515 0.377515 -0.032272 -0.032272 2 H 0.377512 0.484065 -0.016360 -0.016360 -0.001796 -0.001796 3 H 0.377515 -0.016360 0.484057 -0.016360 -0.001795 0.001668 4 H 0.377515 -0.016360 -0.016360 0.484057 0.001668 -0.001795 5 C -0.032272 -0.001796 -0.001795 0.001668 5.135742 -0.032266 6 C -0.032272 -0.001796 0.001668 -0.001795 -0.032266 5.135742 7 C -0.032268 0.001668 -0.001795 -0.001794 -0.032262 -0.032262 8 H -0.001794 -0.000137 0.000785 0.000006 0.377515 0.001668 9 H -0.001797 0.000786 -0.000137 0.000006 0.377511 -0.001795 10 H 0.001668 0.000006 0.000006 -0.000029 0.377517 -0.001795 11 H -0.001795 -0.000137 0.000006 0.000785 0.001668 0.377514 12 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.377517 13 H -0.001796 0.000786 0.000006 -0.000137 -0.001796 0.377511 14 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 -0.001793 15 H -0.001795 0.000006 -0.000137 0.000785 0.001668 -0.001796 16 H -0.001796 0.000006 0.000785 -0.000137 -0.001795 0.001668 17 P 0.345296 -0.021434 -0.021435 -0.021435 0.345291 0.345291 7 8 9 10 11 12 1 C -0.032268 -0.001794 -0.001797 0.001668 -0.001795 0.001668 2 H 0.001668 -0.000137 0.000786 0.000006 -0.000137 0.000006 3 H -0.001795 0.000785 -0.000137 0.000006 0.000006 -0.000029 4 H -0.001794 0.000006 0.000006 -0.000029 0.000785 0.000006 5 C -0.032262 0.377515 0.377511 0.377517 0.001668 -0.001795 6 C -0.032262 0.001668 -0.001795 -0.001795 0.377514 0.377517 7 C 5.135733 -0.001796 0.001668 -0.001793 -0.001795 -0.001794 8 H -0.001796 0.484053 -0.016362 -0.016359 -0.000029 0.000006 9 H 0.001668 -0.016362 0.484061 -0.016361 0.000006 -0.000137 10 H -0.001793 -0.016359 -0.016361 0.484053 0.000006 0.000785 11 H -0.001795 -0.000029 0.000006 0.000006 0.484053 -0.016359 12 H -0.001794 0.000006 -0.000137 0.000785 -0.016359 0.484053 13 H 0.001668 0.000006 0.000785 -0.000137 -0.016362 -0.016361 14 H 0.377515 -0.000137 0.000006 0.000785 -0.000137 0.000784 15 H 0.377513 0.000006 -0.000029 0.000006 0.000785 -0.000137 16 H 0.377514 0.000785 0.000006 -0.000137 0.000006 0.000006 17 P 0.345287 -0.021434 -0.021431 -0.021438 -0.021433 -0.021438 13 14 15 16 17 1 C -0.001796 0.001668 -0.001795 -0.001796 0.345296 2 H 0.000786 -0.000029 0.000006 0.000006 -0.021434 3 H 0.000006 0.000006 -0.000137 0.000785 -0.021435 4 H -0.000137 0.000006 0.000785 -0.000137 -0.021435 5 C -0.001796 -0.001795 0.001668 -0.001795 0.345291 6 C 0.377511 -0.001793 -0.001796 0.001668 0.345291 7 C 0.001668 0.377515 0.377513 0.377514 0.345287 8 H 0.000006 -0.000137 0.000006 0.000785 -0.021434 9 H 0.000785 0.000006 -0.000029 0.000006 -0.021431 10 H -0.000137 0.000785 0.000006 -0.000137 -0.021438 11 H -0.016362 -0.000137 0.000785 0.000006 -0.021433 12 H -0.016361 0.000784 -0.000137 0.000006 -0.021438 13 H 0.484061 0.000006 0.000006 -0.000029 -0.021431 14 H 0.000006 0.484051 -0.016361 -0.016361 -0.021436 15 H 0.000006 -0.016361 0.484051 -0.016359 -0.021433 16 H -0.000029 -0.016361 -0.016359 0.484050 -0.021432 17 P -0.021431 -0.021436 -0.021433 -0.021432 13.150634 Mulliken charges: 1 1 C -0.511008 2 H 0.193212 3 H 0.193216 4 H 0.193216 5 C -0.511010 6 C -0.511010 7 C -0.511008 8 H 0.193220 9 H 0.193217 10 H 0.193219 11 H 0.193219 12 H 0.193219 13 H 0.193217 14 H 0.193224 15 H 0.193222 16 H 0.193223 17 P 0.725413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068636 5 C 0.068645 6 C 0.068645 7 C 0.068661 17 P 0.725413 APT charges: 1 1 C -0.269653 2 H 0.068809 3 H 0.068820 4 H 0.068821 5 C -0.269676 6 C -0.269677 7 C -0.269686 8 H 0.068830 9 H 0.068822 10 H 0.068831 11 H 0.068828 12 H 0.068832 13 H 0.068823 14 H 0.068836 15 H 0.068825 16 H 0.068825 17 P 1.252792 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063204 5 C -0.063193 6 C -0.063194 7 C -0.063200 17 P 1.252792 Electronic spatial extent (au): = 3401.1996 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 17.4442 Y= 7.5660 Z= -0.0001 Tot= 19.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.0892 YY= -19.3454 ZZ= -31.2639 XY= 27.4779 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.2625 YY= -13.1720 ZZ= -25.0905 XY= 27.4779 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -112.8373 YYY= -130.5901 ZZZ= 0.0122 XYY= -69.1120 XXY= 50.5451 XXZ= -0.0010 XZZ= -112.3968 YZZ= -47.6279 YYZ= -0.0089 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1902.8989 YYYY= -681.1375 ZZZZ= -235.0195 XXXY= -177.7463 XXXZ= 0.0017 YYYX= -474.4328 YYYZ= -0.0403 ZZZX= 0.0758 ZZZY= 0.0178 XXYY= -406.6943 XXZZ= -486.3162 YYZZ= -150.8164 XXYZ= -0.0006 YYXZ= -0.0626 ZZXY= -165.5900 N-N= 2.626810733289D+02 E-N=-1.693579286498D+03 KE= 4.978542928399D+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 --- -2.5571 -0.0012 -0.0010 0.0009 5.1789 7.5929 Low frequencies --- 156.4456 192.0342 192.2771 Diagonal vibrational polarizability: 3.5392372 3.5380155 3.5376482 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 -- 156.4450 192.0342 192.2770 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 0.00 0.02 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.29 0.02 0.03 0.02 0.00 0.00 0.39 3 1 0.00 0.25 -0.14 -0.01 0.04 -0.01 0.01 0.35 -0.22 4 1 0.00 -0.25 -0.14 -0.01 0.02 -0.01 -0.01 -0.35 -0.22 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 7 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.02 8 1 0.24 -0.17 0.00 0.34 -0.24 0.00 -0.22 0.14 0.00 9 1 -0.24 -0.08 -0.15 -0.30 -0.12 -0.20 0.25 0.07 0.12 10 1 0.00 0.25 0.15 0.01 0.33 0.21 0.01 -0.27 -0.14 11 1 -0.24 0.17 0.00 0.36 -0.25 0.00 0.19 -0.12 0.00 12 1 0.00 -0.25 0.15 0.01 0.35 -0.22 -0.01 0.25 -0.12 13 1 0.24 0.08 -0.15 -0.32 -0.13 0.21 -0.23 -0.06 0.11 14 1 0.00 0.00 -0.28 -0.02 -0.03 -0.01 0.00 0.00 -0.11 15 1 0.23 0.08 0.14 -0.03 0.00 0.00 0.11 0.06 0.10 16 1 -0.23 -0.08 0.14 -0.04 0.00 0.00 -0.11 -0.06 0.10 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 -- 192.7416 221.3734 221.4372 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 0.00 0.00 0.02 0.00 0.17 0.01 0.00 -0.01 0.17 2 1 0.00 0.00 0.31 0.17 0.24 0.01 0.00 -0.01 0.24 3 1 -0.01 0.25 -0.12 -0.09 0.24 0.00 -0.15 -0.01 0.24 4 1 0.01 -0.25 -0.12 -0.08 0.24 0.01 0.15 0.00 0.24 5 6 -0.02 -0.01 -0.01 -0.08 -0.12 -0.10 0.14 -0.10 0.00 6 6 0.02 0.01 -0.01 -0.09 -0.11 0.10 -0.14 0.10 0.00 7 6 0.00 0.00 0.01 0.16 0.06 0.00 0.00 0.00 -0.17 8 1 0.05 -0.08 0.00 -0.16 -0.25 0.00 0.21 -0.13 0.00 9 1 -0.09 -0.04 -0.07 -0.09 -0.12 -0.22 0.25 -0.06 -0.12 10 1 -0.02 0.07 0.02 -0.08 -0.12 -0.20 0.15 -0.21 0.13 11 1 -0.05 0.07 0.00 -0.17 -0.24 0.00 -0.20 0.15 0.00 12 1 0.02 -0.07 0.02 -0.09 -0.11 0.21 -0.14 0.21 0.12 13 1 0.09 0.04 -0.06 -0.10 -0.12 0.21 -0.24 0.07 -0.13 14 1 0.00 0.00 0.49 0.17 0.24 -0.01 0.00 -0.01 -0.24 15 1 -0.39 -0.13 -0.23 0.26 0.00 0.00 0.04 -0.14 -0.24 16 1 0.39 0.13 -0.23 0.26 0.00 -0.01 -0.05 0.14 -0.24 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 -- 268.9011 269.3133 269.4182 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 -0.14 0.02 0.00 0.00 0.00 0.15 0.02 0.15 0.00 2 1 -0.11 0.03 0.00 0.01 0.00 0.26 0.29 0.25 -0.01 3 1 -0.15 0.03 0.00 -0.24 0.00 0.25 -0.12 0.26 -0.01 4 1 -0.15 0.03 0.00 0.23 0.01 0.25 -0.13 0.26 0.00 5 6 0.11 -0.04 0.09 0.08 0.12 -0.04 -0.06 0.09 0.11 6 6 0.11 -0.04 -0.09 -0.08 -0.11 -0.05 -0.06 0.09 -0.10 7 6 0.13 0.08 0.00 0.00 0.00 0.15 0.08 -0.12 0.00 8 1 0.25 0.02 0.00 0.16 0.23 -0.14 -0.04 0.25 0.01 9 1 0.24 0.01 0.04 0.08 0.12 0.07 -0.16 0.05 0.33 10 1 0.12 -0.16 0.33 0.08 0.12 0.06 -0.06 0.21 0.08 11 1 0.25 0.02 0.00 -0.16 -0.22 -0.14 -0.03 0.26 0.00 12 1 0.12 -0.16 -0.33 -0.08 -0.11 0.06 -0.06 0.21 -0.08 13 1 0.24 0.01 -0.04 -0.09 -0.12 0.05 -0.16 0.06 -0.34 14 1 0.13 0.36 0.00 0.00 0.00 0.26 0.08 -0.05 -0.01 15 1 0.27 -0.01 0.00 -0.07 0.22 0.26 0.11 -0.14 0.00 16 1 0.27 -0.01 0.00 0.08 -0.23 0.25 0.11 -0.13 -0.01 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 -- 614.4311 754.9201 754.9790 Red. masses -- 3.9109 3.5817 3.5813 Frc consts -- 0.8699 1.2027 1.2027 IR Inten -- 0.0000 4.2156 4.2175 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.00 0.30 -0.02 0.00 -0.01 0.00 -0.05 2 1 0.25 0.00 0.00 0.41 0.02 0.00 0.00 0.00 0.09 3 1 0.25 0.00 0.00 0.25 0.03 0.00 -0.26 -0.02 0.06 4 1 0.25 0.00 0.00 0.26 0.03 0.01 0.24 0.02 0.06 5 6 -0.09 -0.12 0.21 0.01 0.07 -0.14 -0.10 -0.15 0.20 6 6 -0.09 -0.12 -0.21 0.01 0.07 0.15 0.10 0.14 0.20 7 6 -0.09 0.24 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.05 8 1 -0.08 -0.11 0.20 0.18 0.16 -0.27 -0.02 -0.03 0.10 9 1 -0.08 -0.12 0.20 0.13 0.11 -0.12 -0.09 -0.14 0.32 10 1 -0.09 -0.12 0.20 0.01 -0.02 0.10 -0.10 -0.13 0.31 11 1 -0.08 -0.11 -0.21 0.18 0.16 0.27 0.02 0.03 0.10 12 1 -0.09 -0.12 -0.20 0.02 -0.02 -0.09 0.10 0.13 0.32 13 1 -0.08 -0.12 -0.20 0.14 0.11 0.13 0.09 0.14 0.32 14 1 -0.09 0.23 0.00 -0.05 0.30 0.00 0.00 0.00 0.09 15 1 -0.08 0.23 0.00 0.12 -0.10 0.02 -0.07 0.24 0.06 16 1 -0.08 0.23 0.00 0.12 -0.10 -0.02 0.06 -0.23 0.06 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 -- 755.2415 821.7878 822.0928 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 -0.12 -0.05 0.00 0.00 0.00 0.07 0.00 -0.07 0.00 2 1 0.15 0.05 0.00 0.00 0.00 -0.17 0.45 0.10 0.00 3 1 -0.25 0.08 -0.02 0.39 0.03 -0.12 -0.22 0.16 -0.04 4 1 -0.26 0.08 0.02 -0.38 -0.04 -0.12 -0.23 0.16 0.04 5 6 0.06 0.01 -0.10 -0.06 -0.01 -0.03 -0.04 0.02 0.00 6 6 0.06 0.01 0.10 0.06 0.01 -0.03 -0.03 0.03 0.00 7 6 -0.11 0.31 0.00 0.00 0.00 -0.01 0.07 0.03 0.00 8 1 0.03 0.17 -0.18 0.23 0.15 -0.23 0.08 -0.05 -0.01 9 1 -0.08 -0.04 0.15 0.15 0.06 0.04 0.14 0.08 -0.16 10 1 0.06 0.19 -0.18 -0.05 -0.14 0.37 -0.03 -0.16 0.17 11 1 0.03 0.17 0.18 -0.23 -0.14 -0.23 0.08 -0.06 -0.01 12 1 0.06 0.19 0.17 0.05 0.14 0.37 -0.03 -0.17 -0.17 13 1 -0.08 -0.04 -0.15 -0.16 -0.06 0.03 0.15 0.08 0.18 14 1 -0.11 0.31 0.00 0.00 0.00 0.03 0.06 -0.46 0.00 15 1 -0.11 0.31 0.00 -0.02 0.05 0.01 -0.22 0.15 -0.04 16 1 -0.11 0.32 0.00 0.02 -0.05 0.01 -0.23 0.17 0.03 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 -- 822.1853 972.0342 972.0846 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 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.08 0.00 2 1 -0.01 0.00 0.04 0.00 0.00 -0.14 -0.37 -0.06 0.00 3 1 -0.08 -0.01 0.02 0.33 0.03 -0.08 0.18 -0.12 0.04 4 1 0.09 0.00 0.02 -0.32 -0.04 -0.08 0.19 -0.12 -0.03 5 6 0.01 -0.06 -0.03 0.07 -0.05 0.00 -0.04 -0.05 -0.05 6 6 -0.01 0.06 -0.03 -0.07 0.05 0.00 -0.04 -0.06 0.05 7 6 0.00 0.00 0.07 0.00 0.00 -0.08 0.08 0.03 0.00 8 1 0.04 0.25 -0.21 -0.11 0.08 0.00 0.15 0.21 -0.27 9 1 -0.13 -0.10 0.37 -0.19 -0.13 0.25 0.03 -0.03 0.22 10 1 0.01 0.18 0.00 0.06 0.22 -0.24 -0.04 0.01 0.22 11 1 -0.05 -0.25 -0.21 0.12 -0.08 0.00 0.15 0.22 0.27 12 1 -0.01 -0.17 0.01 -0.06 -0.22 -0.25 -0.03 0.01 -0.22 13 1 0.12 0.10 0.36 0.19 0.13 0.24 0.02 -0.03 -0.22 14 1 0.00 0.01 -0.18 0.00 0.00 0.14 0.07 -0.37 0.00 15 1 0.10 -0.38 -0.12 -0.08 0.32 0.08 -0.17 0.13 -0.04 16 1 -0.09 0.38 -0.12 0.07 -0.32 0.08 -0.18 0.14 0.03 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 -- 1012.9345 1012.9925 1013.0546 Red. masses -- 1.5950 1.5947 1.5945 Frc consts -- 0.9642 0.9642 0.9641 IR Inten -- 77.7109 77.7070 77.7097 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.00 0.00 0.10 0.01 0.09 0.00 2 1 0.22 0.03 0.00 0.00 0.00 -0.20 -0.38 -0.06 0.00 3 1 -0.03 0.06 -0.03 0.38 0.06 -0.10 0.23 -0.15 0.05 4 1 -0.04 0.06 0.03 -0.38 -0.06 -0.10 0.22 -0.15 -0.05 5 6 0.09 -0.04 0.01 0.02 0.03 0.06 0.03 0.08 0.03 6 6 0.09 -0.04 -0.01 -0.02 -0.03 0.06 0.03 0.08 -0.03 7 6 0.08 0.00 0.00 0.00 0.00 0.10 0.06 0.05 0.00 8 1 -0.19 0.07 0.05 -0.12 -0.17 0.22 -0.10 -0.21 0.23 9 1 -0.24 -0.15 0.22 -0.05 0.00 -0.12 0.02 0.07 -0.31 10 1 0.08 0.27 -0.32 0.01 -0.05 -0.12 0.02 -0.08 -0.19 11 1 -0.19 0.07 -0.05 0.12 0.17 0.22 -0.09 -0.21 -0.23 12 1 0.08 0.27 0.32 -0.02 0.04 -0.12 0.02 -0.07 0.19 13 1 -0.24 -0.15 -0.22 0.05 0.00 -0.12 0.02 0.07 0.30 14 1 0.07 -0.36 0.00 0.00 0.01 -0.20 0.05 -0.26 0.00 15 1 -0.15 0.08 -0.05 0.08 -0.38 -0.10 -0.17 0.14 -0.04 16 1 -0.16 0.08 0.05 -0.07 0.38 -0.10 -0.17 0.14 0.03 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 -- 1360.5887 1360.5907 1360.8816 Red. masses -- 1.2063 1.2063 1.2061 Frc consts -- 1.3157 1.3157 1.3160 IR Inten -- 21.0737 21.0326 21.0187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 2 1 0.41 0.17 0.00 0.00 0.00 -0.02 -0.19 -0.09 0.00 3 1 0.41 -0.08 -0.16 0.00 0.01 0.00 -0.19 0.06 0.06 4 1 0.41 -0.08 0.16 0.00 -0.01 0.00 -0.19 0.06 -0.06 5 6 -0.02 -0.03 0.05 -0.03 -0.04 0.08 -0.01 -0.02 0.03 6 6 -0.02 -0.03 -0.05 0.03 0.04 0.08 -0.01 -0.02 -0.03 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.11 0.00 8 1 0.13 0.16 -0.13 0.20 0.28 -0.21 0.05 0.11 -0.08 9 1 0.14 0.03 -0.20 0.19 0.04 -0.35 0.07 0.01 -0.13 10 1 -0.02 0.13 -0.21 -0.03 0.19 -0.35 -0.01 0.09 -0.12 11 1 0.13 0.16 0.13 -0.20 -0.28 -0.21 0.05 0.11 0.07 12 1 -0.02 0.13 0.21 0.03 -0.19 -0.36 -0.01 0.08 0.11 13 1 0.14 0.03 0.20 -0.19 -0.04 -0.36 0.07 0.01 0.12 14 1 0.00 0.05 0.00 0.00 -0.01 -0.02 0.03 0.49 0.00 15 1 -0.01 0.04 0.03 -0.01 -0.01 0.00 -0.24 0.39 0.17 16 1 -0.01 0.04 -0.03 0.01 0.00 0.00 -0.24 0.39 -0.17 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 -- 1388.2211 1453.6632 1453.7976 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 -0.06 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.02 2 1 0.26 0.11 0.00 0.00 0.00 -0.36 0.05 0.02 -0.26 3 1 0.26 -0.06 -0.10 -0.14 0.19 -0.03 -0.12 0.07 0.03 4 1 0.26 -0.06 0.10 0.14 -0.19 -0.03 0.08 -0.20 -0.07 5 6 0.02 0.03 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 0.01 6 6 0.02 0.03 0.05 0.02 0.02 -0.02 0.02 -0.03 0.01 7 6 0.02 -0.06 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 8 1 -0.14 -0.20 0.15 -0.02 -0.22 0.10 0.26 -0.11 -0.03 9 1 -0.14 -0.03 0.25 0.37 0.12 0.16 -0.06 0.00 0.15 10 1 0.02 -0.14 0.25 -0.02 0.35 0.02 -0.01 -0.18 -0.21 11 1 -0.14 -0.20 -0.15 0.02 0.22 0.10 -0.36 0.18 -0.03 12 1 0.02 -0.14 -0.25 0.02 -0.35 0.02 0.02 0.21 -0.28 13 1 -0.14 -0.03 -0.25 -0.37 -0.13 0.16 0.04 -0.01 0.22 14 1 0.02 0.29 0.00 0.00 0.00 -0.13 -0.01 -0.05 0.41 15 1 -0.14 0.23 0.10 -0.08 0.03 -0.01 0.32 -0.04 0.08 16 1 -0.14 0.23 -0.10 0.08 -0.02 -0.01 -0.20 0.12 -0.02 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 -- 1453.8148 1461.2307 1461.2803 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 0.00 -0.04 0.01 0.00 0.03 0.00 0.00 0.00 0.03 2 1 -0.20 -0.10 -0.06 0.17 0.08 -0.01 0.00 0.00 -0.36 3 1 0.08 0.33 -0.24 -0.09 -0.24 0.19 -0.15 0.20 -0.03 4 1 0.12 0.27 0.23 -0.08 -0.25 -0.19 0.15 -0.19 -0.03 5 6 -0.02 0.02 0.00 -0.01 -0.02 -0.02 0.02 -0.02 0.00 6 6 -0.01 0.01 0.00 -0.01 -0.02 0.02 -0.02 0.02 0.00 7 6 0.03 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 -0.03 8 1 0.28 -0.18 -0.01 -0.10 -0.13 0.09 -0.29 0.21 0.00 9 1 0.03 0.03 0.20 0.30 0.10 0.07 -0.08 -0.04 -0.23 10 1 -0.02 -0.10 -0.21 -0.01 0.32 0.08 0.02 0.06 0.23 11 1 0.14 -0.11 -0.01 -0.09 -0.14 -0.09 0.29 -0.21 0.00 12 1 -0.01 -0.02 0.10 -0.01 0.32 -0.07 -0.02 -0.08 0.23 13 1 0.05 0.03 -0.11 0.31 0.10 -0.08 0.06 0.04 -0.23 14 1 0.03 0.22 0.09 0.02 0.19 0.01 0.00 0.00 0.36 15 1 -0.19 -0.21 -0.22 -0.20 -0.17 -0.19 0.24 -0.07 0.03 16 1 -0.31 -0.17 0.24 -0.21 -0.16 0.19 -0.23 0.08 0.03 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 -- 1480.7934 1480.8196 1480.8906 Red. masses -- 1.0411 1.0410 1.0411 Frc consts -- 1.3450 1.3450 1.3451 IR Inten -- 25.6210 25.5937 25.6058 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 0.00 0.00 0.43 -0.21 -0.10 0.00 0.08 0.04 0.00 3 1 0.19 -0.23 0.03 0.09 0.28 -0.21 -0.07 -0.12 0.11 4 1 -0.19 0.23 0.03 0.09 0.27 0.21 -0.06 -0.13 -0.11 5 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.02 0.00 6 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.03 0.02 0.00 7 6 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.06 -0.09 0.06 -0.16 -0.10 0.10 0.33 -0.27 0.02 9 1 0.22 0.07 0.04 0.28 0.09 0.03 0.12 0.06 0.30 10 1 -0.01 0.23 0.03 -0.01 0.32 0.12 -0.02 -0.03 -0.27 11 1 0.07 0.08 0.06 -0.16 -0.11 -0.10 0.33 -0.27 -0.02 12 1 0.01 -0.23 0.04 -0.01 0.32 -0.12 -0.02 -0.03 0.27 13 1 -0.22 -0.07 0.03 0.28 0.09 -0.03 0.12 0.06 -0.30 14 1 0.00 0.00 0.44 -0.02 -0.19 0.00 -0.02 -0.16 -0.01 15 1 0.29 -0.10 0.03 0.18 0.13 0.16 0.16 0.16 0.17 16 1 -0.28 0.11 0.03 0.18 0.13 -0.16 0.17 0.15 -0.17 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 -- 3063.6591 3063.6659 3063.6922 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7129 5.7130 IR Inten -- 4.8755 4.8795 4.8778 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 2 1 -0.14 0.41 0.00 0.00 -0.01 0.00 0.08 -0.24 0.00 3 1 -0.14 -0.20 -0.35 0.00 0.00 0.01 0.08 0.12 0.21 4 1 -0.14 -0.20 0.35 0.01 0.01 -0.01 0.08 0.12 -0.21 5 6 0.01 0.01 -0.02 0.01 0.02 -0.03 0.00 0.00 -0.01 6 6 0.01 0.01 0.02 -0.01 -0.02 -0.03 0.00 0.00 0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 8 1 0.10 0.13 0.23 0.13 0.19 0.32 0.04 0.06 0.10 9 1 0.09 -0.26 0.00 0.14 -0.37 0.00 0.04 -0.11 0.00 10 1 -0.27 0.00 0.00 -0.40 0.00 0.00 -0.13 0.00 0.00 11 1 0.09 0.12 -0.21 -0.14 -0.20 0.34 0.04 0.06 -0.09 12 1 -0.24 0.00 0.00 0.42 0.00 0.00 -0.12 0.00 0.00 13 1 0.08 -0.23 0.00 -0.14 0.39 0.00 0.04 -0.10 0.00 14 1 0.10 0.00 0.00 -0.01 0.00 0.00 0.49 0.01 0.00 15 1 -0.03 -0.04 0.08 0.00 0.01 -0.01 -0.17 -0.23 0.40 16 1 -0.03 -0.04 -0.08 0.00 0.00 0.00 -0.17 -0.23 -0.40 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 -- 3065.7478 3156.9889 3157.0401 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7219 6.4934 6.4936 IR Inten -- 0.0000 0.0006 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.04 2 1 -0.09 0.27 0.00 -0.14 0.38 0.00 0.00 -0.01 -0.01 3 1 -0.09 -0.14 -0.24 0.07 0.09 0.17 0.11 0.15 0.26 4 1 -0.09 -0.14 0.24 0.07 0.08 -0.16 -0.11 -0.16 0.27 5 6 -0.01 -0.01 0.02 0.02 0.03 0.03 -0.04 0.03 0.00 6 6 -0.01 -0.01 -0.02 0.02 0.03 -0.03 0.04 -0.03 0.00 7 6 -0.01 0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 0.05 8 1 -0.10 -0.14 -0.23 -0.13 -0.19 -0.33 0.00 0.02 0.03 9 1 -0.10 0.27 0.00 0.07 -0.19 0.00 0.11 -0.33 0.00 10 1 0.29 0.00 0.00 -0.20 0.01 0.01 0.39 0.01 0.00 11 1 -0.10 -0.14 0.23 -0.13 -0.19 0.33 0.00 -0.01 0.01 12 1 0.29 0.00 0.00 -0.22 0.01 -0.01 -0.38 -0.01 0.00 13 1 -0.10 0.27 0.00 0.07 -0.17 -0.01 -0.12 0.34 0.00 14 1 0.29 0.00 0.00 0.42 0.00 0.00 -0.01 0.00 0.01 15 1 -0.10 -0.13 0.24 0.07 0.10 -0.18 0.11 0.16 -0.27 16 1 -0.10 -0.13 -0.24 0.06 0.09 0.17 -0.12 -0.17 -0.28 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 -- 3157.4610 3157.4953 3157.5604 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4837 6.4839 IR Inten -- 0.0001 0.0005 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 2 1 -0.17 0.48 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 3 1 0.09 0.11 0.21 0.15 0.21 0.35 0.04 0.06 0.10 4 1 0.09 0.11 -0.21 -0.15 -0.21 0.35 -0.04 -0.06 0.09 5 6 -0.03 0.02 0.00 0.04 0.01 0.03 0.01 -0.04 -0.02 6 6 -0.03 0.02 0.00 -0.04 -0.01 0.03 -0.01 0.05 -0.02 7 6 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.06 8 1 -0.01 0.00 -0.01 -0.12 -0.18 -0.32 0.11 0.14 0.26 9 1 0.08 -0.24 0.00 0.01 0.00 0.00 -0.14 0.40 0.00 10 1 0.24 0.00 0.00 -0.39 0.00 0.01 -0.11 -0.01 0.00 11 1 0.00 0.00 0.00 0.12 0.18 -0.32 -0.11 -0.14 0.26 12 1 0.24 0.00 0.00 0.39 0.00 0.01 0.12 0.01 0.00 13 1 0.08 -0.23 0.00 -0.01 0.00 0.00 0.14 -0.41 -0.01 14 1 -0.49 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 -0.07 -0.12 0.21 0.02 0.03 -0.05 0.15 0.21 -0.35 16 1 -0.07 -0.11 -0.20 -0.02 -0.03 -0.04 -0.15 -0.21 -0.35 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 -- 3159.3813 3159.4377 3159.4446 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4961 6.4963 6.4963 IR Inten -- 3.7193 3.7176 3.7175 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 -0.05 0.13 0.00 -0.16 0.44 0.00 0.02 -0.05 -0.01 3 1 0.03 0.03 0.06 0.10 0.13 0.24 0.14 0.19 0.32 4 1 0.03 0.04 -0.07 0.06 0.08 -0.15 -0.16 -0.22 0.37 5 6 -0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.02 -0.02 -0.02 6 6 -0.05 0.00 0.02 0.02 -0.04 0.01 0.01 0.03 -0.02 7 6 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 8 1 0.10 0.15 0.26 0.10 0.13 0.23 0.08 0.12 0.21 9 1 0.03 -0.10 0.00 -0.16 0.46 0.00 -0.03 0.07 0.00 10 1 0.43 0.00 -0.01 -0.19 -0.01 0.00 0.16 0.00 0.00 11 1 0.10 0.15 -0.26 0.08 0.10 -0.18 -0.10 -0.15 0.26 12 1 0.43 0.00 0.01 -0.23 -0.01 0.00 -0.10 0.00 0.00 13 1 0.03 -0.10 0.00 -0.15 0.43 0.01 0.07 -0.19 0.00 14 1 0.50 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 15 1 0.08 0.12 -0.21 -0.01 -0.02 0.03 -0.14 -0.21 0.35 16 1 0.07 0.12 0.20 0.02 0.04 0.06 0.14 0.21 0.35 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 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 545.37755 545.39781 545.41769 X -0.16886 -0.00507 0.98563 Y 0.98558 0.01055 0.16890 Z -0.01125 0.99993 0.00321 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) 95.82537 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.09 276.29 276.64 277.31 318.51 (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 4407.96 4410.92 4542.20 4542.27 4542.88 4542.93 4543.02 4545.64 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 0.185884D-55 -55.730758 -128.324813 Total V=0 0.323330D+15 14.509646 33.409694 Vib (Bot) 0.377419D-68 -68.423176 -157.550185 Vib (Bot) 1 0.129364D+01 0.111815 0.257464 Vib (Bot) 2 0.104144D+01 0.017633 0.040602 Vib (Bot) 3 0.104003D+01 0.017046 0.039249 Vib (Bot) 4 0.103735D+01 0.015923 0.036665 Vib (Bot) 5 0.893014D+00 -0.049142 -0.113153 Vib (Bot) 6 0.892733D+00 -0.049278 -0.113468 Vib (Bot) 7 0.719111D+00 -0.143204 -0.329740 Vib (Bot) 8 0.717860D+00 -0.143961 -0.331481 Vib (Bot) 9 0.717542D+00 -0.144153 -0.331924 Vib (Bot) 10 0.239408D+00 -0.620862 -1.429588 Vib (V=0) 0.656490D+02 1.817228 4.184322 Vib (V=0) 1 0.188691D+01 0.275751 0.634940 Vib (V=0) 2 0.165525D+01 0.218862 0.503949 Vib (V=0) 3 0.165398D+01 0.218529 0.503182 Vib (V=0) 4 0.165156D+01 0.217894 0.501719 Vib (V=0) 5 0.152346D+01 0.182832 0.420985 Vib (V=0) 6 0.152322D+01 0.182762 0.420824 Vib (V=0) 7 0.137585D+01 0.138572 0.319075 Vib (V=0) 8 0.137483D+01 0.138248 0.318328 Vib (V=0) 9 0.137457D+01 0.138166 0.318138 Vib (V=0) 10 0.105436D+01 0.022989 0.052935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144184D+06 5.158916 11.878844 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000486 0.000001035 0.000000716 2 1 0.000000533 0.000001306 -0.000000104 3 1 -0.000000087 0.000000963 0.000000045 4 1 0.000000037 0.000001320 -0.000000388 5 6 0.000001223 -0.000001436 0.000000534 6 6 0.000002844 -0.000001016 -0.000001233 7 6 -0.000000612 0.000000677 0.000000510 8 1 0.000000096 -0.000000036 0.000000200 9 1 0.000000151 -0.000000307 -0.000000516 10 1 0.000000551 -0.000000442 0.000000277 11 1 0.000000356 -0.000000526 0.000000390 12 1 -0.000000161 0.000000116 -0.000000615 13 1 -0.000000575 -0.000000011 0.000000807 14 1 -0.000000794 -0.000000652 0.000000690 15 1 -0.000001971 -0.000000383 -0.000000627 16 1 -0.000001110 -0.000000237 -0.000000223 17 15 0.000000005 -0.000000373 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 RMS 0.000000802 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 0.72716 0.72719 0.72720 Eigenvalues --- 0.83510 0.83512 0.83513 0.86508 0.86509 Angle between quadratic step and forces= 68.58 degrees. Linear search not attempted -- first point. TrRot= -0.000011 0.000027 0.000008 -0.000002 0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.43064 0.00000 0.00000 0.00000 0.00000 3.43065 Y1 2.97713 0.00000 0.00000 0.00006 0.00007 2.97720 Z1 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 X2 2.72687 0.00000 0.00000 0.00005 0.00006 2.72693 Y2 4.91959 0.00000 0.00000 0.00008 0.00009 4.91969 Z2 0.00393 0.00000 0.00000 -0.00015 -0.00014 0.00379 X3 2.72619 0.00000 0.00000 -0.00003 -0.00003 2.72616 Y3 2.00941 0.00000 0.00000 -0.00007 -0.00005 2.00936 Z3 -1.68386 0.00000 0.00000 0.00010 0.00011 -1.68375 X4 2.72634 0.00000 0.00000 -0.00001 -0.00001 2.72633 Y4 2.00282 0.00000 0.00000 0.00022 0.00024 2.00306 Z4 1.68031 0.00000 0.00000 0.00011 0.00011 1.68042 X5 8.00709 0.00000 0.00000 0.00002 0.00002 8.00711 Y5 4.60003 0.00000 0.00000 -0.00004 -0.00004 4.59999 Z5 -2.79966 0.00000 0.00000 -0.00001 -0.00001 -2.79967 X6 8.00733 0.00000 0.00000 0.00005 0.00006 8.00739 Y6 4.58953 0.00000 0.00000 0.00000 -0.00001 4.58952 Z6 2.80551 0.00000 0.00000 -0.00002 -0.00002 2.80549 X7 8.00682 0.00000 0.00000 -0.00005 -0.00007 8.00676 Y7 -0.25961 0.00000 0.00000 -0.00002 -0.00002 -0.25963 Z7 -0.00616 0.00000 0.00000 0.00001 0.00001 -0.00615 X8 7.32659 0.00000 0.00000 0.00010 0.00009 7.32669 Y8 3.64000 0.00000 0.00000 -0.00011 -0.00012 3.63989 Z8 -4.49781 0.00000 0.00000 0.00000 0.00000 -4.49781 X9 7.32559 0.00000 0.00000 -0.00007 -0.00005 7.32553 Y9 6.55039 0.00000 0.00000 -0.00007 -0.00007 6.55032 Z9 -2.81043 0.00000 0.00000 -0.00010 -0.00010 -2.81052 X10 10.07304 0.00000 0.00000 0.00002 0.00002 10.07306 Y10 4.60896 0.00000 0.00000 0.00004 0.00003 4.60899 Z10 -2.81377 0.00000 0.00000 0.00005 0.00004 -2.81373 X11 7.32639 0.00000 0.00000 0.00069 0.00070 7.32708 Y11 3.62357 0.00000 0.00000 -0.00044 -0.00045 3.62312 Z11 4.50010 0.00000 0.00000 -0.00001 -0.00001 4.50010 X12 10.07328 0.00000 0.00000 0.00004 0.00005 10.07334 Y12 4.59778 0.00000 0.00000 0.00066 0.00064 4.59842 Z12 2.81984 0.00000 0.00000 -0.00043 -0.00044 2.81941 X13 7.32642 0.00000 0.00000 -0.00058 -0.00057 7.32585 Y13 6.54004 0.00000 0.00000 -0.00023 -0.00023 6.53981 Z13 2.82328 0.00000 0.00000 0.00038 0.00038 2.82366 X14 10.07278 0.00000 0.00000 -0.00006 -0.00007 10.07272 Y14 -0.27647 0.00000 0.00000 -0.00007 -0.00008 -0.27655 Z14 -0.00686 0.00000 0.00000 0.00057 0.00056 -0.00630 X15 7.32633 0.00000 0.00000 -0.00054 -0.00055 7.32578 Y15 -1.25008 0.00000 0.00000 -0.00015 -0.00016 -1.25023 Z15 1.67441 0.00000 0.00000 -0.00026 -0.00026 1.67415 X16 7.32524 0.00000 0.00000 0.00036 0.00035 7.32558 Y16 -1.24413 0.00000 0.00000 0.00015 0.00015 -1.24399 Z16 -1.68979 0.00000 0.00000 -0.00025 -0.00025 -1.69004 X17 6.86313 0.00000 0.00000 0.00000 0.00000 6.86313 Y17 2.97665 0.00000 0.00000 0.00000 0.00000 2.97665 Z17 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.983872D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 17 minutes 56.9 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:22:42 2014.