Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73384/Gau-28114.inp -scrdir=/home/scan-user-1/run/73384/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28115. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3925692.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5/1,2,3; 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=1,31=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; --------------------- Phosphonium Frequency --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.04784 1.47726 1.48321 H 1.04549 1.48148 1.48984 H -0.40762 2.50965 1.49193 H -0.40738 0.96726 2.38097 C -0.04837 -1.09142 0. H -0.40818 -1.61459 0.89012 H -0.40819 -1.61459 -0.89011 H 1.04491 -1.09955 0. C -2.47097 0.62091 0. H -2.84457 1.64843 0. H -2.84335 0.10682 -0.89018 H -2.84336 0.10681 0.89017 C -0.04783 1.47726 -1.48321 H 1.04549 1.48164 -1.48975 H -0.40722 0.96714 -2.38097 H -0.40777 2.5096 -1.49203 P -0.65436 0.62144 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047835 1.477258 1.483207 2 1 0 1.045491 1.481478 1.489843 3 1 0 -0.407616 2.509654 1.491934 4 1 0 -0.407382 0.967257 2.380966 5 6 0 -0.048371 -1.091421 0.000002 6 1 0 -0.408178 -1.614585 0.890120 7 1 0 -0.408185 -1.614589 -0.890111 8 1 0 1.044907 -1.099550 -0.000002 9 6 0 -2.470974 0.620914 -0.000002 10 1 0 -2.844574 1.648429 0.000002 11 1 0 -2.843353 0.106819 -0.890176 12 1 0 -2.843355 0.106811 0.890168 13 6 0 -0.047832 1.477257 -1.483207 14 1 0 1.045493 1.481640 -1.489748 15 1 0 -0.407223 0.967144 -2.380966 16 1 0 -0.407768 2.509597 -1.492030 17 15 0 -0.654356 0.621439 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093354 0.000000 3 H 1.093325 1.780076 0.000000 4 H 1.093319 1.780271 1.780271 0.000000 5 C 2.966144 3.167960 3.914417 3.167970 0.000000 6 H 3.168768 3.472525 4.167916 2.981364 1.093376 7 H 3.914334 4.166892 4.762722 4.167238 1.093376 8 H 3.167638 2.980158 4.166779 3.471288 1.093308 9 C 2.967294 3.914810 3.170277 3.169759 2.966664 10 H 3.170323 4.168945 2.984348 3.474606 3.914783 11 H 3.914840 4.762067 4.169038 4.168294 3.168615 12 H 3.169346 4.168026 3.473989 2.982752 3.168610 13 C 2.966414 3.167712 3.169661 3.914232 2.966145 14 H 3.167625 2.979591 3.472573 4.166277 3.168049 15 H 3.914232 4.166303 4.168776 4.761932 3.167882 16 H 3.169749 3.472831 2.983964 4.168802 3.914416 17 P 1.816644 2.418425 2.419112 2.418592 1.816895 6 7 8 9 10 6 H 0.000000 7 H 1.780231 0.000000 8 H 1.780178 1.780179 0.000000 9 C 3.169369 3.169364 3.914258 0.000000 10 H 4.168404 4.168402 4.762295 1.093327 0.000000 11 H 3.473149 2.982162 4.167289 1.093330 1.780163 12 H 2.982162 3.473135 4.167288 1.093331 1.780164 13 C 3.914335 3.168774 3.167635 2.967295 3.170327 14 H 4.166958 3.472662 2.980249 3.914809 4.168908 15 H 4.167173 2.981274 3.471152 3.169847 3.474743 16 H 4.762721 4.167879 4.166816 3.170188 2.984258 17 P 2.419240 2.419239 2.418532 1.816618 2.419042 11 12 13 14 15 11 H 0.000000 12 H 1.780344 0.000000 13 C 3.169341 3.914841 0.000000 14 H 4.168062 4.762068 1.093353 0.000000 15 H 2.982841 4.168361 1.093320 1.780269 0.000000 16 H 3.473852 4.168973 1.093324 1.780075 1.780272 17 P 2.418461 2.418462 1.816645 2.418425 2.418592 16 17 16 H 0.000000 17 P 2.419111 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): 3.3088077 3.3075680 3.3071161 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6382166163 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827003040 A.U. after 11 cycles Convg = 0.3386D-08 -V/T = 2.0060 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 0.10536502D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=48166230. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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= 6.07D-03 2.09D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.79D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.31D-09 1.21D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.99D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.59D-15 5.97D-09. Inverted reduced A of dimension 270 with in-core refinement. Isotropic polarizability for W= 0.000000 60.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34291 -10.37616 -10.37614 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99263 Alpha occ. eigenvalues -- -0.89085 -0.89081 -0.89075 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63369 -0.63364 -0.60222 -0.60219 -0.57876 Alpha occ. eigenvalues -- -0.57871 -0.57870 -0.53932 -0.53927 -0.53924 Alpha virt. eigenvalues -- -0.11021 -0.11013 -0.11000 -0.10149 -0.05120 Alpha virt. eigenvalues -- -0.04131 -0.04129 -0.03824 -0.03819 -0.03815 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00639 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19709 0.19718 0.19722 0.24757 Alpha virt. eigenvalues -- 0.24759 0.29671 0.43572 0.43583 0.43593 Alpha virt. eigenvalues -- 0.46742 0.46749 0.46751 0.47404 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57662 0.57680 0.57705 0.68538 Alpha virt. eigenvalues -- 0.68548 0.68555 0.69736 0.69738 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71596 0.71609 0.71609 0.74101 Alpha virt. eigenvalues -- 0.74103 0.81593 0.81599 0.81601 1.09527 Alpha virt. eigenvalues -- 1.09555 1.09584 1.22820 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23855 1.30710 1.30710 1.50507 1.50560 Alpha virt. eigenvalues -- 1.50615 1.75084 1.85235 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85335 1.87437 1.87438 1.88012 1.88013 Alpha virt. eigenvalues -- 1.88020 1.93271 1.93275 1.93276 1.96503 Alpha virt. eigenvalues -- 1.96511 1.96513 2.14661 2.14664 2.14674 Alpha virt. eigenvalues -- 2.19069 2.19078 2.19084 2.19377 2.19381 Alpha virt. eigenvalues -- 2.41981 2.47519 2.47524 2.47532 2.61125 Alpha virt. eigenvalues -- 2.61128 2.65352 2.65354 2.65365 2.67365 Alpha virt. eigenvalues -- 2.67381 2.67385 2.95807 3.00632 3.00634 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22457 3.22459 3.24324 Alpha virt. eigenvalues -- 3.24327 3.25158 3.25161 3.25163 3.34960 Alpha virt. eigenvalues -- 4.26245 4.27328 4.27332 4.27336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135820 0.377477 0.377522 0.377507 -0.032245 -0.001789 2 H 0.377477 0.484106 -0.016385 -0.016371 -0.001799 -0.000137 3 H 0.377522 -0.016385 0.484018 -0.016362 0.001666 0.000006 4 H 0.377507 -0.016371 -0.016362 0.484080 -0.001794 0.000786 5 C -0.032245 -0.001799 0.001666 -0.001794 5.135911 0.377497 6 H -0.001789 -0.000137 0.000006 0.000786 0.377497 0.484081 7 H 0.001666 0.000006 -0.000029 0.000006 0.377497 -0.016374 8 H -0.001797 0.000786 0.000006 -0.000138 0.377486 -0.016379 9 C -0.032191 0.001665 -0.001786 -0.001788 -0.032229 -0.001787 10 H -0.001785 0.000006 0.000781 -0.000137 0.001664 0.000006 11 H 0.001664 -0.000029 0.000006 0.000005 -0.001795 -0.000137 12 H -0.001791 0.000006 -0.000137 0.000782 -0.001794 0.000783 13 C -0.032249 -0.001801 -0.001782 0.001667 -0.032245 0.001666 14 H -0.001802 0.000787 -0.000137 0.000006 -0.001798 0.000006 15 H 0.001667 0.000006 0.000006 -0.000029 -0.001794 0.000006 16 H -0.001781 -0.000137 0.000782 0.000006 0.001666 -0.000029 17 P 0.345259 -0.021392 -0.021424 -0.021436 0.345317 -0.021416 7 8 9 10 11 12 1 C 0.001666 -0.001797 -0.032191 -0.001785 0.001664 -0.001791 2 H 0.000006 0.000786 0.001665 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001786 0.000781 0.000006 -0.000137 4 H 0.000006 -0.000138 -0.001788 -0.000137 0.000005 0.000782 5 C 0.377497 0.377486 -0.032229 0.001664 -0.001795 -0.001794 6 H -0.016374 -0.016379 -0.001787 0.000006 -0.000137 0.000783 7 H 0.484081 -0.016379 -0.001787 0.000006 0.000783 -0.000137 8 H -0.016379 0.484147 0.001666 -0.000029 0.000006 0.000006 9 C -0.001787 0.001666 5.135753 0.377503 0.377506 0.377505 10 H 0.000006 -0.000029 0.377503 0.484018 -0.016377 -0.016377 11 H 0.000783 0.000006 0.377506 -0.016377 0.484058 -0.016363 12 H -0.000137 0.000006 0.377505 -0.016377 -0.016363 0.484059 13 C -0.001789 -0.001797 -0.032191 -0.001785 -0.001791 0.001664 14 H -0.000137 0.000786 0.001665 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001788 -0.000137 0.000782 0.000005 16 H 0.000006 0.000006 -0.001786 0.000781 -0.000137 0.000006 17 P -0.021416 -0.021412 0.345203 -0.021405 -0.021422 -0.021421 13 14 15 16 17 1 C -0.032249 -0.001802 0.001667 -0.001781 0.345259 2 H -0.001801 0.000787 0.000006 -0.000137 -0.021392 3 H -0.001782 -0.000137 0.000006 0.000782 -0.021424 4 H 0.001667 0.000006 -0.000029 0.000006 -0.021436 5 C -0.032245 -0.001798 -0.001794 0.001666 0.345317 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021416 7 H -0.001789 -0.000137 0.000786 0.000006 -0.021416 8 H -0.001797 0.000786 -0.000138 0.000006 -0.021412 9 C -0.032191 0.001665 -0.001788 -0.001786 0.345203 10 H -0.001785 0.000006 -0.000137 0.000781 -0.021405 11 H -0.001791 0.000006 0.000782 -0.000137 -0.021422 12 H 0.001664 -0.000029 0.000005 0.000006 -0.021421 13 C 5.135820 0.377477 0.377507 0.377522 0.345259 14 H 0.377477 0.484106 -0.016371 -0.016385 -0.021392 15 H 0.377507 -0.016371 0.484080 -0.016362 -0.021436 16 H 0.377522 -0.016385 -0.016362 0.484018 -0.021424 17 P 0.345259 -0.021392 -0.021436 -0.021424 13.149992 Mulliken atomic charges: 1 1 C -0.511150 2 H 0.193208 3 H 0.193251 4 H 0.193211 5 C -0.511211 6 H 0.193213 7 H 0.193213 8 H 0.193175 9 C -0.511132 10 H 0.193264 11 H 0.193235 12 H 0.193235 13 C -0.511150 14 H 0.193209 15 H 0.193211 16 H 0.193251 17 P 0.725967 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068520 5 C 0.068390 9 C 0.068602 13 C 0.068521 17 P 0.725967 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269591 2 H 0.068743 3 H 0.068906 4 H 0.068813 5 C -0.269416 6 H 0.068771 7 H 0.068770 8 H 0.068701 9 C -0.269628 10 H 0.068871 11 H 0.068804 12 H 0.068803 13 C -0.269591 14 H 0.068744 15 H 0.068812 16 H 0.068905 17 P 1.252582 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063130 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063173 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063151 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063129 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.252582 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 748.5110 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1417 Y= 2.9843 Z= 0.0000 Tot= 4.3331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2025 YY= -29.4091 ZZ= -31.2628 XY= -1.9494 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7556 YY= 0.5490 ZZ= -1.3046 XY= -1.9494 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.6539 YYY= -58.7217 ZZZ= 0.0000 XYY= 20.3830 XXY= -18.1320 XXZ= 0.0002 XZZ= 21.5932 YZZ= -17.7906 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.4590 YYYY= -310.6631 ZZZZ= -235.0567 XXXY= 35.7659 XXXZ= 0.0001 YYYX= 34.9480 YYYZ= -0.0005 ZZZX= -0.0008 ZZZY= 0.0006 XXYY= -108.4473 XXZZ= -97.2039 YYZZ= -88.3634 XXYZ= -0.0003 YYXZ= 0.0005 ZZXY= 17.9208 N-N= 2.626382166163D+02 E-N=-1.693492008282D+03 KE= 4.978515999620D+02 Exact polarizability: 60.540 0.005 60.532 0.000 0.000 60.529 Approx polarizability: 83.321 0.008 83.307 0.000 0.000 83.305 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 --- -16.5688 -0.0019 0.0016 0.0017 4.6096 16.2063 Low frequencies --- 153.3396 183.0597 190.9777 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 -- 153.3212 183.0213 190.9379 Red. masses -- 1.0082 1.0257 1.0252 Frc consts -- 0.0140 0.0202 0.0220 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 0.00 2 1 0.00 -0.23 0.13 0.01 0.05 -0.04 0.02 -0.29 0.14 3 1 0.22 0.08 -0.13 -0.02 0.01 -0.01 0.28 0.08 -0.15 4 1 -0.21 0.15 0.00 0.05 0.01 0.00 -0.23 0.17 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 6 1 0.26 0.10 0.16 -0.30 -0.09 -0.16 -0.25 -0.10 -0.18 7 1 -0.26 -0.10 0.16 0.30 0.09 -0.16 0.25 0.10 -0.18 8 1 0.00 0.00 -0.31 0.00 0.00 0.39 0.00 0.00 0.29 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 10 1 0.00 0.00 0.30 0.00 0.00 0.45 0.00 0.00 -0.18 11 1 0.01 0.27 -0.16 -0.01 0.38 -0.21 -0.02 -0.18 0.13 12 1 -0.01 -0.27 -0.16 0.01 -0.38 -0.21 0.02 0.18 0.13 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 0.01 0.00 14 1 0.00 0.23 0.13 -0.01 -0.05 -0.04 -0.02 0.29 0.14 15 1 0.21 -0.15 0.00 -0.05 -0.01 0.00 0.23 -0.17 0.00 16 1 -0.22 -0.08 -0.13 0.02 -0.01 -0.01 -0.28 -0.08 -0.15 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 -- 193.2834 218.5612 220.5863 Red. masses -- 1.0258 2.3302 2.3345 Frc consts -- 0.0226 0.0656 0.0669 IR Inten -- 0.0007 0.0003 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.14 -0.10 0.00 -0.08 -0.11 0.10 2 1 0.01 0.34 -0.21 0.15 -0.21 -0.12 -0.08 -0.12 0.20 3 1 -0.31 -0.12 0.21 0.25 -0.07 0.12 -0.09 -0.12 0.21 4 1 0.35 -0.24 0.00 0.20 -0.14 0.00 -0.16 -0.24 0.00 5 6 -0.02 -0.01 0.00 0.00 0.00 0.17 0.17 0.06 0.00 6 1 -0.03 0.00 0.00 -0.05 0.14 0.23 0.26 0.00 0.00 7 1 -0.03 0.00 0.00 0.05 -0.14 0.23 0.26 0.00 0.00 8 1 -0.02 -0.03 0.00 0.00 0.00 0.25 0.17 0.25 0.00 9 6 0.00 0.02 0.00 0.00 0.00 -0.17 0.00 0.18 0.00 10 1 0.02 0.03 0.00 0.00 0.00 -0.27 0.17 0.24 0.00 11 1 -0.01 0.03 0.00 0.15 -0.02 -0.23 -0.09 0.25 0.00 12 1 -0.01 0.03 0.00 -0.15 0.02 -0.23 -0.09 0.25 0.00 13 6 0.01 -0.01 0.00 -0.14 0.10 0.00 -0.08 -0.12 -0.10 14 1 0.01 0.34 0.22 -0.15 0.21 -0.12 -0.08 -0.12 -0.20 15 1 0.35 -0.24 0.00 -0.20 0.14 0.00 -0.16 -0.24 0.00 16 1 -0.31 -0.12 -0.21 -0.25 0.07 0.12 -0.09 -0.12 -0.21 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 -- 267.7927 268.1671 270.8701 Red. masses -- 2.4718 2.4719 2.4784 Frc consts -- 0.1044 0.1047 0.1071 IR Inten -- 1.7539 1.7691 1.7617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.11 -0.05 0.11 -0.04 -0.09 -0.06 0.09 -0.11 2 1 -0.08 -0.12 0.06 0.12 -0.16 -0.33 -0.06 0.21 -0.08 3 1 -0.08 -0.12 0.06 0.25 0.01 -0.05 -0.16 0.06 -0.34 4 1 -0.16 -0.22 -0.14 0.25 0.03 0.00 -0.03 0.26 0.00 5 6 0.00 0.00 0.15 0.13 0.08 0.00 0.08 -0.12 0.00 6 1 -0.07 0.23 0.26 0.27 -0.01 0.00 0.11 -0.14 0.00 7 1 0.07 -0.23 0.26 0.27 -0.01 0.00 0.11 -0.14 0.00 8 1 0.00 0.00 0.26 0.13 0.36 0.00 0.08 -0.05 0.00 9 6 0.00 0.00 0.15 -0.14 0.01 0.00 0.02 0.15 0.00 10 1 0.00 0.00 0.26 -0.11 0.03 0.00 0.28 0.25 0.00 11 1 -0.23 0.00 0.25 -0.15 0.02 0.00 -0.12 0.25 0.00 12 1 0.24 0.00 0.25 -0.15 0.02 0.00 -0.12 0.25 0.00 13 6 0.08 0.11 -0.05 0.11 -0.03 0.09 -0.06 0.09 0.11 14 1 0.08 0.12 0.06 0.12 -0.16 0.33 -0.06 0.21 0.08 15 1 0.16 0.22 -0.14 0.25 0.03 0.00 -0.03 0.26 0.00 16 1 0.08 0.12 0.06 0.25 0.01 0.05 -0.16 0.06 0.34 17 15 0.00 0.00 -0.13 -0.13 -0.01 0.00 0.01 -0.13 0.00 10 11 12 A A A Frequencies -- 613.6834 753.3142 754.3841 Red. masses -- 3.9138 3.5659 3.5758 Frc consts -- 0.8684 1.1923 1.1990 IR Inten -- 0.0000 4.1674 4.2082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 0.06 0.03 0.14 -0.01 0.06 0.10 2 1 -0.09 -0.12 -0.20 0.06 0.17 0.14 -0.01 -0.08 -0.15 3 1 -0.08 -0.12 -0.20 -0.03 0.00 -0.10 0.16 0.12 0.17 4 1 -0.08 -0.11 -0.21 0.09 0.22 0.26 0.16 0.09 0.19 5 6 -0.09 0.24 0.00 -0.12 0.28 0.00 -0.01 -0.11 0.00 6 1 -0.08 0.23 0.00 -0.06 0.26 0.01 0.15 -0.20 0.02 7 1 -0.08 0.23 0.00 -0.06 0.26 -0.01 0.15 -0.20 -0.02 8 1 -0.09 0.23 0.00 -0.12 0.40 0.00 -0.01 0.18 0.00 9 6 0.26 0.00 0.00 0.00 -0.05 0.00 0.32 0.00 0.00 10 1 0.25 0.00 0.00 0.27 0.05 0.00 0.34 0.00 0.00 11 1 0.25 0.00 0.00 -0.15 0.08 -0.02 0.33 0.00 0.00 12 1 0.25 0.00 0.00 -0.15 0.08 0.02 0.33 0.00 0.00 13 6 -0.09 -0.12 0.21 0.06 0.03 -0.14 -0.01 0.06 -0.11 14 1 -0.09 -0.12 0.20 0.06 0.17 -0.14 0.00 -0.08 0.14 15 1 -0.08 -0.11 0.21 0.09 0.22 -0.26 0.16 0.09 -0.19 16 1 -0.08 -0.12 0.20 -0.03 0.00 0.10 0.16 0.12 -0.17 17 15 0.00 0.00 0.00 0.00 -0.18 0.00 -0.18 0.00 0.00 13 14 15 A A A Frequencies -- 754.4092 820.3379 820.6573 Red. masses -- 3.5769 1.1712 1.1712 Frc consts -- 1.1994 0.4644 0.4647 IR Inten -- 4.2126 0.0015 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.14 -0.20 0.00 0.06 -0.03 0.06 0.00 -0.02 2 1 -0.10 -0.13 -0.31 0.00 -0.14 0.09 0.05 0.17 0.36 3 1 -0.09 -0.14 -0.31 0.09 0.08 0.37 -0.18 -0.08 -0.05 4 1 -0.02 -0.04 -0.11 -0.10 -0.28 -0.26 -0.21 -0.08 -0.17 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.03 6 1 0.07 -0.25 -0.07 0.09 -0.35 -0.11 -0.04 0.13 0.04 7 1 -0.07 0.25 -0.07 -0.09 0.35 -0.11 0.04 -0.13 0.04 8 1 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 0.07 9 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.08 10 1 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.18 11 1 0.25 0.02 -0.06 0.01 0.01 -0.01 0.39 0.03 -0.12 12 1 -0.25 -0.02 -0.06 -0.01 -0.01 -0.01 -0.39 -0.03 -0.12 13 6 0.10 0.14 -0.20 0.00 -0.06 -0.03 -0.06 0.00 -0.02 14 1 0.10 0.13 -0.31 0.00 0.14 0.09 -0.05 -0.17 0.36 15 1 0.02 0.04 -0.11 0.10 0.28 -0.26 0.21 0.08 -0.17 16 1 0.09 0.14 -0.31 -0.09 -0.08 0.37 0.18 0.08 -0.05 17 15 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.6069 970.9437 971.4259 Red. masses -- 1.1707 1.3003 1.3011 Frc consts -- 0.4656 0.7222 0.7234 IR Inten -- 0.0030 0.0029 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.04 -0.05 0.05 0.07 -0.05 0.00 2 1 0.03 0.16 0.17 -0.03 0.01 -0.22 0.06 0.22 0.25 3 1 -0.14 -0.08 -0.17 0.02 -0.03 -0.22 -0.19 -0.13 -0.24 4 1 -0.08 0.05 0.00 0.15 0.21 0.27 -0.12 0.08 0.00 5 6 -0.07 -0.03 0.00 0.08 0.03 0.00 0.00 0.00 0.08 6 1 0.22 -0.16 0.04 -0.17 0.13 -0.03 0.07 -0.31 -0.08 7 1 0.22 -0.16 -0.04 -0.17 0.14 0.03 -0.07 0.31 -0.08 8 1 -0.06 0.46 0.00 0.07 -0.37 0.00 0.00 0.00 -0.14 9 6 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.08 10 1 -0.45 -0.10 0.00 -0.38 -0.06 0.00 0.00 0.00 0.14 11 1 0.23 -0.16 0.03 0.19 -0.12 0.04 -0.32 -0.03 0.08 12 1 0.23 -0.16 -0.03 0.19 -0.12 -0.04 0.32 0.03 0.08 13 6 0.04 -0.02 0.00 -0.04 -0.05 -0.05 -0.07 0.05 0.00 14 1 0.03 0.16 -0.17 -0.03 0.01 0.22 -0.06 -0.22 0.24 15 1 -0.08 0.06 0.00 0.15 0.21 -0.27 0.11 -0.08 0.00 16 1 -0.14 -0.08 0.17 0.02 -0.03 0.22 0.19 0.13 -0.24 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 -- 1012.9684 1012.9720 1013.4404 Red. masses -- 1.5946 1.5952 1.5942 Frc consts -- 0.9640 0.9644 0.9647 IR Inten -- 77.7252 77.6585 77.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.03 -0.02 -0.03 0.06 -0.05 0.08 -0.02 2 1 0.07 0.12 0.36 -0.01 0.05 -0.12 -0.04 -0.25 -0.11 3 1 -0.14 -0.05 0.08 0.05 0.00 -0.12 0.19 0.15 0.37 4 1 -0.20 -0.11 -0.21 0.12 0.17 0.22 0.07 -0.19 -0.12 5 6 0.09 0.04 0.00 0.00 0.00 0.10 -0.02 0.03 0.00 6 1 -0.23 0.16 -0.06 0.07 -0.38 -0.10 0.00 0.03 0.01 7 1 -0.23 0.15 0.06 -0.07 0.38 -0.10 0.00 0.03 -0.01 8 1 0.08 -0.43 0.00 0.00 0.00 -0.20 -0.02 0.10 0.00 9 6 0.03 0.04 0.00 0.00 0.00 0.10 -0.01 0.09 0.00 10 1 -0.13 -0.02 0.00 0.00 0.00 -0.20 -0.42 -0.06 0.00 11 1 0.14 -0.07 0.02 0.38 0.06 -0.10 0.18 -0.15 0.05 12 1 0.14 -0.07 -0.02 -0.38 -0.06 -0.10 0.18 -0.15 -0.05 13 6 0.08 0.03 0.03 0.02 0.03 0.06 -0.05 0.08 0.02 14 1 0.07 0.12 -0.36 0.01 -0.05 -0.12 -0.04 -0.25 0.11 15 1 -0.20 -0.11 0.21 -0.12 -0.17 0.22 0.07 -0.19 0.12 16 1 -0.14 -0.05 -0.08 -0.05 0.00 -0.12 0.19 0.15 -0.37 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 -- 1359.4025 1360.1807 1361.1442 Red. masses -- 1.2073 1.2065 1.2068 Frc consts -- 1.3145 1.3152 1.3173 IR Inten -- 20.9426 20.8911 20.9353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.03 -0.04 -0.08 0.02 0.02 0.03 2 1 -0.02 0.14 0.20 -0.03 0.19 0.36 0.01 -0.08 -0.14 3 1 0.13 0.02 0.21 0.19 0.04 0.36 -0.09 -0.02 -0.12 4 1 0.11 0.17 0.13 0.20 0.28 0.21 -0.09 -0.09 -0.08 5 6 0.03 -0.10 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 6 1 -0.22 0.37 0.16 0.01 0.00 0.00 -0.11 0.16 0.06 7 1 -0.22 0.37 -0.16 -0.01 0.00 0.00 -0.11 0.16 -0.06 8 1 0.03 0.45 0.00 0.00 0.00 0.02 0.02 0.20 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 10 1 0.03 0.01 0.00 0.00 0.00 0.02 -0.45 -0.19 0.00 11 1 0.03 0.01 -0.02 0.00 -0.01 0.00 -0.45 0.09 0.17 12 1 0.03 0.01 0.02 0.00 0.01 0.00 -0.45 0.09 -0.17 13 6 -0.02 -0.03 0.04 0.03 0.04 -0.08 0.02 0.02 -0.03 14 1 -0.02 0.14 -0.20 0.03 -0.19 0.36 0.01 -0.08 0.14 15 1 0.11 0.17 -0.13 -0.20 -0.28 0.21 -0.09 -0.09 0.08 16 1 0.13 0.02 -0.21 -0.19 -0.04 0.35 -0.09 -0.02 0.12 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 -- 1388.6061 1452.9046 1453.4069 Red. masses -- 1.1841 1.0493 1.0493 Frc consts -- 1.3453 1.3051 1.3059 IR Inten -- 0.0026 0.0158 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.02 -0.01 0.00 0.02 0.02 -0.02 2 1 0.02 -0.14 -0.25 0.01 0.04 -0.15 0.01 -0.39 0.10 3 1 -0.14 -0.03 -0.25 -0.05 -0.03 0.16 -0.37 -0.11 0.09 4 1 -0.14 -0.20 -0.15 -0.20 0.15 0.00 0.12 0.16 0.11 5 6 0.02 -0.06 0.00 -0.04 -0.01 0.00 0.00 0.00 0.02 6 1 -0.14 0.23 0.10 0.26 0.20 0.24 -0.19 0.06 -0.02 7 1 -0.14 0.23 -0.10 0.26 0.20 -0.24 0.19 -0.06 -0.02 8 1 0.02 0.28 0.00 -0.03 -0.23 0.00 0.00 0.00 -0.29 9 6 -0.07 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.02 10 1 0.27 0.12 0.00 0.21 0.10 0.00 0.00 0.00 -0.23 11 1 0.27 -0.05 -0.10 -0.10 -0.31 0.23 -0.09 0.12 -0.02 12 1 0.27 -0.05 0.10 -0.10 -0.31 -0.23 0.09 -0.12 -0.02 13 6 0.02 0.03 -0.05 0.02 -0.01 0.00 -0.02 -0.02 -0.02 14 1 0.02 -0.14 0.25 0.01 0.04 0.15 -0.01 0.39 0.10 15 1 -0.14 -0.20 0.15 -0.20 0.15 0.00 -0.12 -0.16 0.11 16 1 -0.14 -0.03 0.25 -0.05 -0.03 -0.16 0.37 0.11 0.09 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 -- 1453.9079 1460.6604 1461.6388 Red. masses -- 1.0491 1.0434 1.0434 Frc consts -- 1.3066 1.3116 1.3133 IR Inten -- 0.0009 0.0246 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.01 -0.02 0.02 -0.02 0.02 0.00 2 1 -0.02 -0.06 0.22 -0.01 0.31 -0.07 -0.02 -0.09 0.24 3 1 0.09 0.05 -0.23 0.29 0.09 -0.07 0.05 0.04 -0.23 4 1 0.29 -0.21 -0.01 -0.10 -0.13 -0.09 0.30 -0.20 0.00 5 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 -0.03 6 1 -0.23 0.07 -0.03 -0.21 -0.16 -0.19 0.22 -0.07 0.03 7 1 0.23 -0.07 -0.03 -0.21 -0.16 0.19 -0.22 0.07 0.03 8 1 0.00 0.00 -0.36 0.02 0.19 0.00 0.00 0.00 0.35 9 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.03 10 1 0.00 0.00 0.38 0.18 0.09 0.00 0.00 0.00 -0.36 11 1 0.15 -0.20 0.03 -0.09 -0.27 0.20 -0.15 0.19 -0.03 12 1 -0.15 0.20 0.03 -0.09 -0.27 -0.20 0.15 -0.19 -0.03 13 6 0.03 -0.02 0.00 -0.01 -0.02 -0.02 0.02 -0.02 0.00 14 1 0.02 0.06 0.22 -0.01 0.31 0.07 0.02 0.09 0.24 15 1 -0.29 0.21 -0.01 -0.10 -0.13 0.09 -0.30 0.20 0.00 16 1 -0.09 -0.05 -0.23 0.29 0.09 0.07 -0.05 -0.04 -0.23 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 -- 1480.2090 1480.3151 1481.1241 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3440 1.3441 1.3457 IR Inten -- 25.7764 25.5144 25.7427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 -0.02 0.02 0.03 -0.01 -0.01 2 1 0.01 -0.24 0.04 0.00 0.33 -0.19 0.02 -0.05 -0.24 3 1 -0.23 -0.07 0.04 0.25 0.07 0.04 -0.18 -0.08 0.30 4 1 0.06 0.09 0.06 -0.24 -0.04 -0.10 -0.29 0.29 0.04 5 6 0.00 0.00 -0.03 -0.02 0.00 0.00 0.02 0.01 0.00 6 1 0.28 -0.10 0.03 0.13 0.09 0.11 -0.20 -0.18 -0.20 7 1 -0.28 0.10 0.03 0.13 0.09 -0.11 -0.20 -0.18 0.20 8 1 0.00 0.00 0.43 -0.01 -0.14 0.00 0.02 0.19 0.00 9 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.44 -0.21 -0.10 0.00 -0.03 -0.01 0.00 11 1 0.19 -0.23 0.03 0.10 0.28 -0.22 0.04 0.06 -0.05 12 1 -0.19 0.23 0.03 0.10 0.28 0.22 0.04 0.06 0.05 13 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.03 -0.01 0.01 14 1 -0.01 0.24 0.04 0.00 0.33 0.19 0.02 -0.05 0.24 15 1 -0.06 -0.09 0.06 -0.24 -0.04 0.10 -0.29 0.29 -0.04 16 1 0.23 0.07 0.04 0.25 0.07 -0.04 -0.18 -0.08 -0.30 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 -- 3063.6144 3063.9905 3064.2660 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7143 5.7151 IR Inten -- 4.8119 4.8660 4.8638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.02 0.03 2 1 -0.05 0.00 0.00 -0.26 0.00 0.00 -0.41 0.00 0.00 3 1 0.01 -0.04 0.00 0.09 -0.25 0.00 0.14 -0.39 0.00 4 1 0.02 0.02 -0.04 0.09 0.13 -0.22 0.14 0.19 -0.33 5 6 -0.01 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 -0.17 -0.23 0.41 -0.06 -0.08 0.15 0.00 0.00 0.00 7 1 -0.17 -0.23 -0.41 -0.06 -0.08 -0.15 0.00 0.00 0.01 8 1 0.49 0.01 0.00 0.19 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 10 1 0.09 -0.27 0.00 -0.13 0.38 0.00 0.00 0.00 0.00 11 1 0.09 0.14 0.24 -0.13 -0.19 -0.33 0.00 0.00 0.01 12 1 0.09 0.14 -0.24 -0.13 -0.19 0.33 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.02 0.03 14 1 -0.05 0.00 0.00 -0.25 0.00 0.00 0.41 0.00 0.00 15 1 0.02 0.02 0.04 0.09 0.13 0.21 -0.14 -0.19 -0.33 16 1 0.01 -0.04 0.00 0.09 -0.24 0.00 -0.14 0.39 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 -- 3066.0909 3156.8796 3157.3265 Red. masses -- 1.0333 1.1055 1.1058 Frc consts -- 5.7232 6.4915 6.4946 IR Inten -- 0.0689 0.0250 0.0539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.02 0.02 0.00 0.02 0.03 -0.02 2 1 0.31 0.00 0.00 0.20 0.00 0.00 -0.17 0.01 0.00 3 1 -0.10 0.29 0.00 0.07 -0.21 0.00 0.07 -0.18 0.00 4 1 -0.10 -0.15 0.25 -0.01 0.00 0.01 -0.12 -0.17 0.30 5 6 -0.01 0.02 0.00 0.00 0.00 -0.07 -0.06 -0.02 0.00 6 1 -0.08 -0.11 0.19 -0.17 -0.24 0.40 0.08 0.12 -0.21 7 1 -0.08 -0.11 -0.19 0.17 0.24 0.40 0.08 0.12 0.21 8 1 0.23 0.00 0.00 0.00 0.00 -0.01 0.51 0.00 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 10 1 -0.10 0.28 0.00 0.00 0.00 0.01 -0.12 0.34 0.00 11 1 -0.10 -0.14 -0.24 -0.14 -0.20 -0.33 0.06 0.08 0.15 12 1 -0.10 -0.14 0.24 0.14 0.20 -0.33 0.06 0.08 -0.15 13 6 -0.01 -0.01 0.02 0.02 -0.02 0.00 0.02 0.03 0.02 14 1 0.31 0.00 0.00 -0.20 0.00 0.00 -0.17 0.01 0.00 15 1 -0.10 -0.15 -0.25 0.01 0.00 0.01 -0.12 -0.17 -0.30 16 1 -0.10 0.29 0.00 -0.07 0.20 0.00 0.07 -0.18 0.00 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 -- 3157.5377 3157.5439 3157.9511 Red. masses -- 1.1040 1.1038 1.1038 Frc consts -- 6.4848 6.4840 6.4856 IR Inten -- 0.0111 0.0259 0.0806 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.01 0.01 -0.01 0.00 0.04 0.02 -0.03 2 1 -0.42 -0.01 0.00 -0.06 0.00 0.00 -0.34 0.00 -0.01 3 1 -0.19 0.55 0.00 -0.03 0.07 0.00 0.03 -0.08 -0.01 4 1 0.06 0.07 -0.13 0.01 0.01 -0.02 -0.14 -0.20 0.35 5 6 -0.02 -0.01 -0.04 -0.05 -0.02 0.01 0.00 0.00 0.03 6 1 -0.06 -0.09 0.14 0.10 0.16 -0.27 0.07 0.11 -0.18 7 1 0.12 0.17 0.29 0.03 0.05 0.09 -0.07 -0.11 -0.18 8 1 0.18 0.00 -0.01 0.44 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.02 0.01 0.00 0.05 -0.01 0.00 0.00 0.05 10 1 0.07 -0.18 0.00 0.16 -0.43 0.00 0.00 0.00 0.01 11 1 -0.07 -0.09 -0.15 -0.06 -0.08 -0.16 -0.13 -0.18 -0.30 12 1 0.00 0.00 0.01 -0.09 -0.12 0.22 0.13 0.18 -0.30 13 6 -0.03 0.03 0.01 0.04 -0.04 -0.01 -0.04 -0.02 -0.03 14 1 0.25 0.01 0.00 -0.35 -0.01 0.00 0.34 0.00 -0.01 15 1 -0.04 -0.04 -0.08 0.05 0.05 0.10 0.14 0.20 0.35 16 1 0.11 -0.32 0.00 -0.15 0.45 0.00 -0.04 0.08 -0.01 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 -- 3159.4625 3159.5022 3159.7528 Red. masses -- 1.1045 1.1045 1.1045 Frc consts -- 6.4960 6.4964 6.4974 IR Inten -- 3.6785 3.5994 3.6682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.01 0.02 0.03 -0.02 -0.01 -0.04 0.03 2 1 0.48 0.00 0.00 -0.20 0.00 0.00 0.13 -0.01 0.01 3 1 0.11 -0.33 0.00 0.06 -0.14 0.00 -0.10 0.27 0.01 4 1 0.03 0.07 -0.11 -0.12 -0.17 0.31 0.14 0.19 -0.34 5 6 -0.04 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 6 1 0.05 0.07 -0.13 -0.12 -0.17 0.28 0.04 0.06 -0.11 7 1 0.05 0.08 0.14 0.12 0.17 0.28 0.04 0.06 0.11 8 1 0.34 0.00 0.00 -0.01 0.00 -0.01 0.25 0.00 0.00 9 6 0.00 0.03 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 10 1 0.08 -0.22 0.00 0.00 0.00 -0.01 -0.17 0.45 0.00 11 1 -0.03 -0.04 -0.08 0.15 0.20 0.34 0.08 0.11 0.20 12 1 -0.04 -0.05 0.09 -0.14 -0.20 0.34 0.08 0.11 -0.20 13 6 -0.05 0.02 -0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.03 14 1 0.49 0.00 0.00 0.18 0.00 0.00 0.13 -0.01 -0.01 15 1 0.04 0.07 0.12 0.12 0.17 0.30 0.14 0.19 0.34 16 1 0.11 -0.33 0.00 -0.06 0.15 0.00 -0.10 0.27 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.43551 545.63993 545.71451 X 0.96974 0.00032 -0.24416 Y 0.24416 -0.00113 0.96973 Z -0.00003 1.00000 0.00117 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15874 0.15872 Rotational constants (GHZ): 3.30881 3.30757 3.30712 Zero-point vibrational energy 400773.5 (Joules/Mol) 95.78717 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.59 263.33 274.72 278.09 314.46 (Kelvin) 317.37 385.29 385.83 389.72 882.95 1083.85 1085.39 1085.43 1180.28 1180.74 1182.11 1396.97 1397.66 1457.43 1457.44 1458.11 1955.87 1956.99 1958.38 1997.89 2090.40 2091.13 2091.85 2101.56 2102.97 2129.69 2129.84 2131.00 4407.85 4408.39 4408.79 4411.42 4542.04 4542.68 4542.99 4543.00 4543.58 4545.76 4545.81 4546.17 Zero-point correction= 0.152647 (Hartree/Particle) Thermal correction to Energy= 0.161209 Thermal correction to Enthalpy= 0.162153 Thermal correction to Gibbs Free Energy= 0.121047 Sum of electronic and zero-point Energies= -500.674356 Sum of electronic and thermal Energies= -500.665794 Sum of electronic and thermal Enthalpies= -500.664850 Sum of electronic and thermal Free Energies= -500.705956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.160 30.341 86.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.588 Vibrational 99.383 24.379 20.489 Vibration 1 0.619 1.899 2.631 Vibration 2 0.631 1.863 2.297 Vibration 3 0.634 1.852 2.219 Vibration 4 0.635 1.849 2.196 Vibration 5 0.646 1.813 1.971 Vibration 6 0.647 1.810 1.954 Vibration 7 0.673 1.732 1.610 Vibration 8 0.673 1.732 1.608 Vibration 9 0.675 1.727 1.591 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.210110D-55 -55.677553 -128.202303 Total V=0 0.342649D+15 14.534849 33.467727 Vib (Bot) 0.426375D-68 -68.370208 -157.428223 Vib (Bot) 1 0.132123D+01 0.120978 0.278563 Vib (Bot) 2 0.109626D+01 0.039916 0.091909 Vib (Bot) 3 0.104784D+01 0.020294 0.046729 Vib (Bot) 4 0.103423D+01 0.014617 0.033658 Vib (Bot) 5 0.905571D+00 -0.043077 -0.099189 Vib (Bot) 6 0.896497D+00 -0.047451 -0.109260 Vib (Bot) 7 0.722493D+00 -0.141167 -0.325048 Vib (Bot) 8 0.721347D+00 -0.141856 -0.326635 Vib (Bot) 9 0.713167D+00 -0.146809 -0.338039 Vib (Bot) 10 0.239887D+00 -0.619993 -1.427587 Vib (V=0) 0.695334D+02 1.842194 4.241807 Vib (V=0) 1 0.191267D+01 0.281641 0.648503 Vib (V=0) 2 0.170491D+01 0.231700 0.533510 Vib (V=0) 3 0.166102D+01 0.220375 0.507431 Vib (V=0) 4 0.164875D+01 0.217156 0.500019 Vib (V=0) 5 0.153444D+01 0.185949 0.428163 Vib (V=0) 6 0.152650D+01 0.183698 0.422979 Vib (V=0) 7 0.137863D+01 0.139449 0.321092 Vib (V=0) 8 0.137769D+01 0.139152 0.320409 Vib (V=0) 9 0.137098D+01 0.137031 0.315526 Vib (V=0) 10 0.105457D+01 0.023075 0.053131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144263D+06 5.159154 11.879391 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012581 -0.000024418 -0.000040726 2 1 -0.000036277 0.000004328 -0.000022578 3 1 -0.000011942 -0.000034416 -0.000008979 4 1 0.000011694 -0.000003436 -0.000036029 5 6 -0.000010792 0.000021340 0.000000009 6 1 0.000017438 0.000031480 -0.000020038 7 1 0.000017443 0.000031490 0.000020165 8 1 -0.000021720 0.000029762 -0.000000042 9 6 0.000066683 -0.000004409 0.000000478 10 1 0.000017270 -0.000037512 0.000000025 11 1 0.000031895 -0.000001962 0.000019610 12 1 0.000032200 -0.000001646 -0.000020279 13 6 -0.000012951 -0.000025794 0.000040342 14 1 -0.000035638 0.000004065 0.000022453 15 1 0.000011443 -0.000002805 0.000036519 16 1 -0.000011814 -0.000033686 0.000009113 17 15 -0.000052350 0.000047621 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066683 RMS 0.000025652 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 --- 0.00090 0.00135 0.00144 0.00149 0.00405 Eigenvalues --- 0.00413 0.00707 0.00709 0.00724 0.03859 Eigenvalues --- 0.03864 0.03867 0.03916 0.05212 0.05224 Eigenvalues --- 0.05224 0.06174 0.06184 0.09883 0.09887 Eigenvalues --- 0.09891 0.10161 0.10169 0.10181 0.11141 Eigenvalues --- 0.11151 0.15967 0.15979 0.15993 0.20324 Eigenvalues --- 0.35730 0.35755 0.35755 0.56660 0.64934 Eigenvalues --- 0.64941 0.64999 0.72713 0.72723 0.72732 Eigenvalues --- 0.83491 0.83504 0.83514 0.86486 0.86511 Angle between quadratic step and forces= 74.41 degrees. Linear search not attempted -- first point. TrRot= -0.000162 -0.000020 0.000001 -0.000034 -0.000001 -0.000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.09040 -0.00001 0.00000 0.00046 0.00049 -0.08991 Y1 2.79161 -0.00002 0.00000 -0.00065 -0.00066 2.79095 Z1 2.80286 -0.00004 0.00000 -0.00051 -0.00051 2.80235 X2 1.97569 -0.00004 0.00000 0.00038 0.00040 1.97609 Y2 2.79959 0.00000 0.00000 0.00460 0.00444 2.80403 Z2 2.81540 -0.00002 0.00000 -0.00493 -0.00493 2.81046 X3 -0.77028 -0.00001 0.00000 -0.00460 -0.00444 -0.77472 Y3 4.74256 -0.00003 0.00000 -0.00254 -0.00251 4.74005 Z3 2.81935 -0.00001 0.00000 0.00358 0.00358 2.82292 X4 -0.76984 0.00001 0.00000 0.00648 0.00644 -0.76340 Y4 1.82785 0.00000 0.00000 -0.00492 -0.00489 1.82296 Z4 4.49937 -0.00004 0.00000 -0.00064 -0.00064 4.49873 X5 -0.09141 -0.00001 0.00000 -0.00124 -0.00154 -0.09295 Y5 -2.06249 0.00002 0.00000 0.00053 0.00052 -2.06197 Z5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 X6 -0.77134 0.00002 0.00000 -0.00128 -0.00165 -0.77300 Y6 -3.05112 0.00003 0.00000 0.00079 0.00082 -3.05031 Z6 1.68208 -0.00002 0.00000 0.00002 0.00002 1.68210 X7 -0.77136 0.00002 0.00000 -0.00126 -0.00162 -0.77298 Y7 -3.05113 0.00003 0.00000 0.00078 0.00081 -3.05032 Z7 -1.68207 0.00002 0.00000 0.00000 0.00000 -1.68207 X8 1.97459 -0.00002 0.00000 -0.00131 -0.00162 1.97297 Y8 -2.07785 0.00003 0.00000 0.00057 0.00041 -2.07743 Z8 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 X9 -4.66946 0.00007 0.00000 0.00023 0.00015 -4.66931 Y9 1.17336 0.00000 0.00000 0.00081 0.00111 1.17447 Z9 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 X10 -5.37547 0.00002 0.00000 0.00030 0.00034 -5.37512 Y10 3.11508 -0.00004 0.00000 0.00073 0.00107 3.11615 Z10 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 X11 -5.37316 0.00003 0.00000 0.00045 0.00030 -5.37286 Y11 0.20186 0.00000 0.00000 0.00072 0.00106 0.20292 Z11 -1.68219 0.00002 0.00000 0.00005 0.00004 -1.68214 X12 -5.37316 0.00003 0.00000 0.00044 0.00029 -5.37287 Y12 0.20184 0.00000 0.00000 0.00074 0.00108 0.20293 Z12 1.68217 -0.00002 0.00000 -0.00007 -0.00007 1.68210 X13 -0.09039 -0.00001 0.00000 0.00048 0.00051 -0.08988 Y13 2.79161 -0.00003 0.00000 -0.00066 -0.00068 2.79093 Z13 -2.80286 0.00004 0.00000 0.00051 0.00051 -2.80235 X14 1.97570 -0.00004 0.00000 0.00040 0.00043 1.97612 Y14 2.79989 0.00000 0.00000 0.00427 0.00412 2.80402 Z14 -2.81522 0.00002 0.00000 0.00477 0.00478 -2.81044 X15 -0.76954 0.00001 0.00000 0.00622 0.00619 -0.76335 Y15 1.82764 0.00000 0.00000 -0.00474 -0.00471 1.82293 Z15 -4.49937 0.00004 0.00000 0.00064 0.00064 -4.49873 X16 -0.77057 -0.00001 0.00000 -0.00428 -0.00412 -0.77469 Y16 4.74245 -0.00003 0.00000 -0.00245 -0.00242 4.74003 Z16 -2.81953 0.00001 0.00000 -0.00341 -0.00341 -2.82294 X17 -1.23655 -0.00005 0.00000 -0.00046 -0.00054 -1.23709 Y17 1.17435 0.00005 0.00000 0.00036 0.00042 1.17477 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 9 minutes 50.5 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 15:04:36 2013.