Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80130/Gau-26614.inp" -scrdir="/home/scan-user-1/run/80130/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26615. 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 14-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415584.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=-5,140=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [P(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.4045 -0.53401 0.00002 H 1.04466 -1.05719 -0.89008 H 2.49777 -0.54216 0. H 1.0447 -1.05716 0.89015 C -1.01808 1.17836 -0.00002 H -1.39047 0.66424 0.89014 H -1.39167 2.20588 0. H -1.39046 0.66429 -0.89021 C 1.40506 2.03467 1.48321 H 2.49838 2.03743 1.49069 H 1.04666 3.06756 1.49109 H 1.04413 1.52565 2.38097 C 1.40509 2.03465 -1.48321 H 2.49841 2.03902 -1.48975 H 1.04569 1.52455 -2.38097 H 1.04517 3.067 -1.49203 P 0.79854 1.17886 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 1.404495 -0.534014 0.000019 2 1 0 1.044657 -1.057192 -0.890079 3 1 0 2.497773 -0.542160 -0.000002 4 1 0 1.044696 -1.057161 0.890151 5 6 0 -1.018079 1.178360 -0.000020 6 1 0 -1.390470 0.664244 0.890137 7 1 0 -1.391670 2.205878 0.000000 8 1 0 -1.390456 0.664287 -0.890209 9 6 0 1.405060 2.034673 1.483209 10 1 0 2.498384 2.037428 1.490692 11 1 0 1.046663 3.067556 1.491090 12 1 0 1.044134 1.525647 2.380969 13 6 0 1.405088 2.034654 -1.483208 14 1 0 2.498414 2.039015 -1.489753 15 1 0 1.045687 1.524547 -2.380965 16 1 0 1.045174 3.067002 -1.492030 17 15 0 0.798540 1.178856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093308 1.780180 0.000000 4 H 1.093377 1.780230 1.780177 0.000000 5 C 2.966663 3.169350 3.914257 3.169385 0.000000 6 H 3.168590 3.473090 4.167276 2.982158 1.093330 7 H 3.914786 4.168400 4.762298 4.168414 1.093327 8 H 3.168625 2.982158 4.167290 3.473187 1.093331 9 C 2.966143 3.914335 3.167650 3.168756 2.967296 10 H 3.167177 4.166301 2.979336 3.471360 3.914809 11 H 3.914415 4.762721 4.166428 4.168264 3.171061 12 H 3.168752 4.167831 3.472451 2.982186 3.168981 13 C 2.966145 3.168789 3.167622 3.914337 2.967292 14 H 3.168053 3.472681 2.980239 4.166959 3.914812 15 H 3.167886 2.981295 3.471141 4.167183 3.169838 16 H 3.914414 4.167892 4.166802 4.762721 3.170185 17 P 1.816894 2.419241 2.418530 2.419242 1.816619 6 7 8 9 10 6 H 0.000000 7 H 1.780163 0.000000 8 H 1.780346 1.780162 0.000000 9 C 3.169353 3.170318 3.914841 0.000000 10 H 4.167672 4.169299 4.762067 1.093353 0.000000 11 H 3.475150 2.985181 4.169633 1.093324 1.780072 12 H 2.981928 3.473452 4.167706 1.093320 1.780269 13 C 3.914835 3.170344 3.169325 2.966417 3.168499 14 H 4.762068 4.168928 4.168050 3.167640 2.980445 15 H 4.168344 3.474754 2.982816 3.914233 4.166906 16 H 4.168972 2.984275 3.473834 3.169743 3.473971 17 P 2.418457 2.419048 2.418462 1.816645 2.418425 11 12 13 14 15 11 H 0.000000 12 H 1.780274 0.000000 13 C 3.168880 3.914236 0.000000 14 H 3.471441 4.166649 1.093354 0.000000 15 H 4.168176 4.761934 1.093319 1.780267 0.000000 16 H 2.983120 4.168441 1.093324 1.780076 1.780273 17 P 2.419112 2.418593 1.816644 2.418431 2.418590 16 17 16 H 0.000000 17 P 2.419107 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): 3.3088053 3.3075705 3.3071147 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 262.6382022507 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-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) = -500.827002879 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.10536543D+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=48718467. 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= 6.07D-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. 10 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 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 60.53 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 -- -77.34291 -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 -0.11001 -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 -- 1.50614 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 5.135912 0.377497 0.377485 0.377498 -0.032229 -0.001795 2 H 0.377497 0.484081 -0.016379 -0.016374 -0.001787 -0.000137 3 H 0.377485 -0.016379 0.484148 -0.016380 0.001666 0.000006 4 H 0.377498 -0.016374 -0.016380 0.484081 -0.001787 0.000783 5 C -0.032229 -0.001787 0.001666 -0.001787 5.135753 0.377504 6 H -0.001795 -0.000137 0.000006 0.000783 0.377504 0.484059 7 H 0.001664 0.000006 -0.000029 0.000005 0.377505 -0.016377 8 H -0.001795 0.000783 0.000006 -0.000137 0.377505 -0.016363 9 C -0.032245 0.001666 -0.001799 -0.001788 -0.032191 -0.001793 10 H -0.001804 0.000006 0.000788 -0.000138 0.001665 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001781 -0.000137 12 H -0.001789 0.000006 -0.000137 0.000784 -0.001793 0.000784 13 C -0.032245 -0.001790 -0.001797 0.001666 -0.032191 0.001664 14 H -0.001798 -0.000137 0.000786 0.000006 0.001665 -0.000029 15 H -0.001793 0.000786 -0.000138 0.000006 -0.001788 0.000005 16 H 0.001666 0.000006 0.000006 -0.000029 -0.001786 0.000006 17 P 0.345317 -0.021415 -0.021410 -0.021417 0.345203 -0.021420 7 8 9 10 11 12 1 C 0.001664 -0.001795 -0.032245 -0.001804 0.001666 -0.001789 2 H 0.000006 0.000783 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001799 0.000788 0.000006 -0.000137 4 H 0.000005 -0.000137 -0.001788 -0.000138 0.000006 0.000784 5 C 0.377505 0.377505 -0.032191 0.001665 -0.001781 -0.001793 6 H -0.016377 -0.016363 -0.001793 0.000006 -0.000137 0.000784 7 H 0.484016 -0.016377 -0.001784 0.000006 0.000779 -0.000137 8 H -0.016377 0.484059 0.001664 -0.000029 0.000005 0.000006 9 C -0.001784 0.001664 5.135820 0.377477 0.377522 0.377507 10 H 0.000006 -0.000029 0.377477 0.484107 -0.016385 -0.016371 11 H 0.000779 0.000005 0.377522 -0.016385 0.484018 -0.016361 12 H -0.000137 0.000006 0.377507 -0.016371 -0.016361 0.484080 13 C -0.001785 -0.001791 -0.032249 -0.001796 -0.001786 0.001667 14 H 0.000006 0.000006 -0.001800 0.000785 -0.000138 0.000006 15 H -0.000137 0.000782 0.001667 0.000006 0.000006 -0.000029 16 H 0.000781 -0.000137 -0.001783 -0.000137 0.000784 0.000006 17 P -0.021407 -0.021422 0.345259 -0.021392 -0.021424 -0.021436 13 14 15 16 17 1 C -0.032245 -0.001798 -0.001793 0.001666 0.345317 2 H -0.001790 -0.000137 0.000786 0.000006 -0.021415 3 H -0.001797 0.000786 -0.000138 0.000006 -0.021410 4 H 0.001666 0.000006 0.000006 -0.000029 -0.021417 5 C -0.032191 0.001665 -0.001788 -0.001786 0.345203 6 H 0.001664 -0.000029 0.000005 0.000006 -0.021420 7 H -0.001785 0.000006 -0.000137 0.000781 -0.021407 8 H -0.001791 0.000006 0.000782 -0.000137 -0.021422 9 C -0.032249 -0.001800 0.001667 -0.001783 0.345259 10 H -0.001796 0.000785 0.000006 -0.000137 -0.021392 11 H -0.001786 -0.000138 0.000006 0.000784 -0.021424 12 H 0.001667 0.000006 -0.000029 0.000006 -0.021436 13 C 5.135820 0.377478 0.377507 0.377521 0.345259 14 H 0.377478 0.484105 -0.016371 -0.016385 -0.021394 15 H 0.377507 -0.016371 0.484080 -0.016362 -0.021436 16 H 0.377521 -0.016385 -0.016362 0.484018 -0.021422 17 P 0.345259 -0.021394 -0.021436 -0.021422 13.149989 Mulliken charges: 1 1 C -0.511212 2 H 0.193213 3 H 0.193173 4 H 0.193215 5 C -0.511132 6 H 0.193233 7 H 0.193266 8 H 0.193235 9 C -0.511150 10 H 0.193208 11 H 0.193251 12 H 0.193211 13 C -0.511150 14 H 0.193210 15 H 0.193211 16 H 0.193249 17 P 0.725968 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068389 5 C 0.068602 9 C 0.068520 13 C 0.068520 17 P 0.725968 APT charges: 1 1 C -0.269416 2 H 0.068771 3 H 0.068693 4 H 0.068779 5 C -0.269627 6 H 0.068794 7 H 0.068879 8 H 0.068803 9 C -0.269591 10 H 0.068744 11 H 0.068906 12 H 0.068813 13 C -0.269592 14 H 0.068752 15 H 0.068813 16 H 0.068897 17 P 1.252582 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063173 5 C -0.063150 9 C -0.063129 13 C -0.063130 17 P 1.252582 Electronic spatial extent (au): = 965.2822 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8369 Y= 5.6616 Z= 0.0000 Tot= 6.8393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1925 YY= -24.5897 ZZ= -31.2627 XY= 4.5251 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1775 YY= 3.4253 ZZ= -3.2478 XY= 4.5251 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.7949 YYY= -104.2850 ZZZ= 0.0000 XYY= -18.4916 XXY= -33.2151 XXZ= 0.0019 XZZ= -23.8293 YZZ= -35.2162 YYZ= -0.0019 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.3993 YYYY= -493.8661 ZZZZ= -235.0570 XXXY= -88.1655 XXXZ= 0.0092 YYYX= -84.8345 YYYZ= -0.0083 ZZZX= -0.0074 ZZZY= 0.0053 XXYY= -139.5753 XXZZ= -100.4472 YYZZ= -117.9146 XXYZ= -0.0002 YYXZ= 0.0025 ZZXY= -21.2079 N-N= 2.626382022507D+02 E-N=-1.693491979659D+03 KE= 4.978515999110D+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 --- -16.6401 0.0020 0.0025 0.0034 4.1146 16.1794 Low frequencies --- 153.2912 183.0746 190.9458 Diagonal vibrational polarizability: 3.5436851 3.5271723 3.5390204 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 -- 153.2727 183.0363 190.9062 Red. masses -- 1.0082 1.0256 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 0.00 0.00 0.02 0.00 0.00 -0.02 2 1 -0.26 -0.10 0.16 0.30 0.09 -0.16 0.25 0.10 -0.18 3 1 0.00 0.00 -0.31 0.00 0.00 0.39 0.00 0.00 0.29 4 1 0.26 0.10 0.16 -0.30 -0.09 -0.16 -0.25 -0.10 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 6 1 -0.01 -0.27 -0.16 0.01 -0.38 -0.21 0.02 0.18 0.13 7 1 0.00 0.00 0.30 0.00 0.00 0.45 0.00 0.00 -0.18 8 1 0.01 0.27 -0.16 -0.01 0.38 -0.21 -0.02 -0.18 0.13 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 0.00 10 1 0.00 -0.23 0.13 0.01 0.05 -0.04 0.02 -0.29 0.15 11 1 0.22 0.08 -0.13 -0.02 0.01 -0.01 0.29 0.09 -0.15 12 1 -0.21 0.15 0.00 0.05 0.01 0.00 -0.24 0.17 0.00 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 0.28 0.14 15 1 0.21 -0.15 0.00 -0.05 -0.01 0.00 0.22 -0.16 0.00 16 1 -0.22 -0.08 -0.13 0.02 -0.01 -0.01 -0.27 -0.08 -0.14 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 -- 193.1603 218.5605 220.5723 Red. masses -- 1.0258 2.3302 2.3344 Frc consts -- 0.0225 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 -0.02 -0.01 0.00 0.00 0.00 0.17 0.17 0.06 0.00 2 1 -0.03 0.00 0.00 0.05 -0.14 0.23 0.26 0.00 0.00 3 1 -0.02 -0.03 0.01 0.00 0.00 0.25 0.17 0.25 0.00 4 1 -0.04 0.00 0.00 -0.05 0.14 0.23 0.26 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 -0.17 0.00 0.18 0.00 6 1 -0.01 0.03 0.00 -0.15 0.02 -0.23 -0.09 0.25 0.00 7 1 0.02 0.03 0.00 0.00 0.00 -0.27 0.17 0.24 0.00 8 1 -0.01 0.03 0.00 0.15 -0.02 -0.23 -0.09 0.25 0.00 9 6 0.01 -0.01 0.00 0.14 -0.10 0.00 -0.08 -0.11 0.10 10 1 0.01 0.33 -0.21 0.14 -0.21 -0.12 -0.08 -0.11 0.20 11 1 -0.31 -0.12 0.20 0.25 -0.07 0.12 -0.09 -0.12 0.21 12 1 0.34 -0.24 0.00 0.20 -0.14 0.00 -0.16 -0.24 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 -0.25 0.00 -0.20 0.14 0.00 -0.16 -0.24 0.00 16 1 -0.32 -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 -- 267.7778 268.1451 270.8641 Red. masses -- 2.4718 2.4718 2.4784 Frc consts -- 0.1044 0.1047 0.1071 IR Inten -- 1.7539 1.7691 1.7616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.13 0.08 0.00 0.08 -0.12 0.00 2 1 0.06 -0.23 0.26 0.27 -0.02 0.01 0.11 -0.14 0.00 3 1 0.00 -0.01 0.26 0.13 0.36 0.01 0.08 -0.05 0.00 4 1 -0.08 0.23 0.26 0.27 -0.01 0.01 0.10 -0.14 0.00 5 6 0.00 0.00 0.15 -0.14 0.01 0.00 0.02 0.15 0.00 6 1 0.24 0.00 0.25 -0.14 0.02 0.01 -0.12 0.25 0.00 7 1 0.00 0.00 0.26 -0.11 0.03 0.01 0.28 0.25 0.00 8 1 -0.23 0.00 0.25 -0.16 0.03 0.00 -0.12 0.25 0.00 9 6 -0.08 -0.11 -0.04 0.11 -0.04 -0.09 -0.06 0.09 -0.11 10 1 -0.08 -0.11 0.07 0.11 -0.17 -0.32 -0.06 0.21 -0.08 11 1 -0.09 -0.12 0.06 0.24 0.01 -0.05 -0.16 0.06 -0.34 12 1 -0.16 -0.23 -0.14 0.25 0.03 -0.01 -0.03 0.26 0.00 13 6 0.08 0.11 -0.05 0.11 -0.03 0.09 -0.06 0.09 0.10 14 1 0.08 0.12 0.05 0.12 -0.16 0.33 -0.06 0.21 0.08 15 1 0.15 0.22 -0.14 0.25 0.04 0.00 -0.03 0.26 0.00 16 1 0.07 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 753.3098 754.3808 Red. masses -- 3.9137 3.5659 3.5758 Frc consts -- 0.8684 1.1922 1.1990 IR Inten -- 0.0000 4.1672 4.2080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 0.00 -0.12 0.28 0.00 -0.01 -0.11 0.00 2 1 -0.08 0.23 0.00 -0.06 0.26 -0.01 0.16 -0.21 -0.01 3 1 -0.09 0.23 0.00 -0.12 0.40 0.00 -0.01 0.18 0.00 4 1 -0.08 0.23 0.00 -0.06 0.26 0.01 0.15 -0.19 0.02 5 6 0.26 0.00 0.00 -0.01 -0.05 0.00 0.32 0.00 0.00 6 1 0.25 0.00 0.00 -0.15 0.08 0.02 0.34 0.00 0.00 7 1 0.25 0.00 0.00 0.27 0.05 0.00 0.34 0.00 0.00 8 1 0.25 0.00 0.00 -0.15 0.08 -0.02 0.32 0.00 0.00 9 6 -0.09 -0.12 -0.21 0.06 0.03 0.14 0.00 0.07 0.11 10 1 -0.09 -0.12 -0.20 0.06 0.17 0.14 0.00 -0.08 -0.13 11 1 -0.08 -0.12 -0.20 -0.03 0.00 -0.10 0.16 0.12 0.18 12 1 -0.08 -0.11 -0.21 0.09 0.22 0.26 0.16 0.10 0.20 13 6 -0.09 -0.12 0.21 0.06 0.03 -0.14 -0.01 0.05 -0.10 14 1 -0.09 -0.12 0.20 0.06 0.17 -0.14 -0.01 -0.09 0.16 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 0.15 0.11 -0.15 17 15 0.00 0.00 0.00 0.00 -0.18 0.00 -0.18 0.00 -0.01 13 14 15 A A A Frequencies -- 754.4060 820.3297 820.6548 Red. masses -- 3.5769 1.1712 1.1712 Frc consts -- 1.1994 0.4643 0.4647 IR Inten -- 4.2125 0.0015 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.03 2 1 -0.06 0.24 -0.07 0.09 -0.36 0.11 -0.04 0.13 -0.04 3 1 0.00 0.01 -0.10 0.00 0.00 0.17 0.00 0.00 -0.07 4 1 0.08 -0.26 -0.07 -0.09 0.36 0.11 0.04 -0.13 -0.04 5 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.08 6 1 -0.24 -0.02 -0.06 0.00 0.01 0.00 0.39 0.03 0.12 7 1 0.02 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.18 8 1 0.27 0.02 -0.06 0.00 -0.01 0.00 -0.39 -0.03 0.12 9 6 -0.10 -0.14 -0.20 0.00 -0.06 0.03 -0.06 0.00 0.02 10 1 -0.10 -0.14 -0.32 0.00 0.14 -0.09 -0.05 -0.17 -0.36 11 1 -0.08 -0.13 -0.30 -0.09 -0.08 -0.37 0.18 0.08 0.05 12 1 -0.02 -0.03 -0.10 0.09 0.28 0.26 0.21 0.09 0.18 13 6 0.10 0.15 -0.21 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 0.03 0.04 -0.12 -0.09 -0.28 0.26 -0.21 -0.09 0.18 16 1 0.09 0.14 -0.31 0.09 0.08 -0.37 -0.18 -0.08 0.05 17 15 -0.01 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.6013 970.9376 971.4220 Red. masses -- 1.1707 1.3003 1.3011 Frc consts -- 0.4656 0.7222 0.7234 IR Inten -- 0.0030 0.0025 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.08 0.03 0.00 0.00 0.00 0.08 2 1 -0.22 0.16 0.04 -0.17 0.14 0.03 -0.07 0.31 -0.08 3 1 0.06 -0.46 0.00 0.07 -0.37 0.00 0.00 0.00 -0.14 4 1 -0.23 0.16 -0.04 -0.17 0.13 -0.04 0.08 -0.31 -0.08 5 6 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.08 6 1 -0.23 0.16 0.03 0.19 -0.12 -0.03 0.32 0.04 0.08 7 1 0.45 0.10 0.00 -0.38 -0.06 0.00 0.00 0.00 0.14 8 1 -0.23 0.16 -0.03 0.19 -0.12 0.04 -0.33 -0.03 0.08 9 6 -0.04 0.02 0.00 -0.04 -0.05 0.05 0.07 -0.05 0.00 10 1 -0.03 -0.16 -0.17 -0.03 0.01 -0.22 0.06 0.22 0.25 11 1 0.14 0.08 0.17 0.02 -0.03 -0.22 -0.19 -0.13 -0.24 12 1 0.08 -0.05 0.00 0.15 0.22 0.27 -0.12 0.08 0.00 13 6 -0.04 0.03 0.00 -0.04 -0.05 -0.05 -0.07 0.05 0.00 14 1 -0.03 -0.16 0.17 -0.04 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 -0.25 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 -- 1012.9657 1012.9703 1013.4370 Red. masses -- 1.5946 1.5952 1.5942 Frc consts -- 0.9640 0.9644 0.9647 IR Inten -- 77.7224 77.6613 77.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.02 0.02 0.01 0.10 -0.02 0.03 0.00 2 1 -0.21 0.08 0.07 -0.12 0.40 -0.09 0.00 0.04 -0.01 3 1 0.08 -0.42 0.04 0.02 -0.08 -0.20 -0.02 0.10 0.00 4 1 -0.24 0.22 -0.04 0.03 -0.34 -0.11 0.00 0.03 0.01 5 6 0.03 0.04 -0.02 0.01 0.01 0.10 -0.01 0.09 0.00 6 1 0.21 -0.06 0.00 -0.34 -0.07 -0.10 0.18 -0.15 -0.05 7 1 -0.13 -0.02 0.04 -0.02 0.00 -0.19 -0.42 -0.06 0.00 8 1 0.07 -0.08 0.04 0.40 0.04 -0.09 0.18 -0.15 0.05 9 6 0.08 0.03 -0.04 0.00 -0.02 0.05 -0.05 0.08 -0.02 10 1 0.07 0.11 0.37 0.00 0.07 -0.05 -0.04 -0.25 -0.11 11 1 -0.15 -0.05 0.10 0.02 -0.01 -0.11 0.19 0.15 0.37 12 1 -0.22 -0.14 -0.25 0.08 0.15 0.18 0.07 -0.19 -0.12 13 6 0.08 0.02 0.02 0.03 0.03 0.06 -0.05 0.08 0.02 14 1 0.07 0.13 -0.33 0.03 -0.02 -0.19 -0.04 -0.25 0.11 15 1 -0.17 -0.07 0.16 -0.16 -0.19 0.25 0.07 -0.20 0.12 16 1 -0.13 -0.05 -0.05 -0.07 -0.01 -0.13 0.19 0.15 -0.37 17 15 -0.08 -0.04 0.02 -0.02 -0.01 -0.09 0.04 -0.09 0.00 22 23 24 A A A Frequencies -- 1359.3983 1360.1778 1361.1447 Red. masses -- 1.2073 1.2065 1.2068 Frc consts -- 1.3145 1.3152 1.3173 IR Inten -- 20.9434 20.8915 20.9336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 2 1 -0.22 0.37 -0.16 -0.01 0.00 0.00 -0.11 0.16 -0.06 3 1 0.03 0.45 0.00 0.00 0.00 0.02 0.02 0.20 0.00 4 1 -0.22 0.37 0.16 0.01 0.00 0.00 -0.11 0.16 0.06 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 6 1 0.03 0.01 0.02 0.00 0.01 0.00 -0.45 0.09 -0.17 7 1 0.03 0.01 0.00 0.00 0.00 0.02 -0.45 -0.19 0.00 8 1 0.03 0.01 -0.02 0.00 -0.01 0.00 -0.45 0.09 0.17 9 6 -0.02 -0.03 -0.04 -0.03 -0.04 -0.08 0.02 0.02 0.03 10 1 -0.02 0.14 0.20 -0.03 0.19 0.36 0.01 -0.08 -0.13 11 1 0.13 0.02 0.21 0.19 0.04 0.36 -0.09 -0.02 -0.12 12 1 0.11 0.17 0.13 0.20 0.28 0.21 -0.09 -0.09 -0.08 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 -- 1388.6036 1452.9004 1453.3993 Red. masses -- 1.1841 1.0493 1.0493 Frc consts -- 1.3453 1.3051 1.3059 IR Inten -- 0.0027 0.0154 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.04 0.01 0.00 0.00 0.00 0.02 2 1 -0.14 0.23 -0.10 -0.26 -0.20 0.24 0.18 -0.06 -0.02 3 1 0.02 0.28 0.00 0.03 0.23 0.00 0.00 0.00 -0.29 4 1 -0.14 0.23 0.10 -0.26 -0.20 -0.24 -0.18 0.06 -0.02 5 6 -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.02 6 1 0.27 -0.05 0.10 0.10 0.31 0.23 0.09 -0.12 -0.02 7 1 0.27 0.12 0.00 -0.21 -0.10 0.00 0.00 0.00 -0.24 8 1 0.27 -0.05 -0.10 0.10 0.31 -0.23 -0.09 0.12 -0.02 9 6 0.02 0.03 0.05 -0.02 0.01 0.00 0.02 0.02 -0.02 10 1 0.02 -0.14 -0.25 -0.01 -0.05 0.16 0.01 -0.39 0.10 11 1 -0.14 -0.03 -0.25 0.05 0.03 -0.16 -0.37 -0.11 0.09 12 1 -0.14 -0.20 -0.15 0.20 -0.15 0.00 0.12 0.16 0.11 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 -- 1453.9065 1460.6569 1461.6367 Red. masses -- 1.0491 1.0434 1.0434 Frc consts -- 1.3066 1.3116 1.3133 IR Inten -- 0.0008 0.0246 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 -0.03 2 1 0.23 -0.07 -0.03 -0.21 -0.16 0.19 -0.22 0.07 0.03 3 1 0.00 0.00 -0.36 0.02 0.19 0.00 0.00 0.00 0.35 4 1 -0.23 0.07 -0.03 -0.21 -0.17 -0.19 0.22 -0.07 0.03 5 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.03 6 1 -0.15 0.20 0.03 -0.09 -0.27 -0.20 0.15 -0.19 -0.03 7 1 0.00 0.00 0.38 0.18 0.09 0.00 0.00 0.00 -0.36 8 1 0.15 -0.20 0.03 -0.09 -0.26 0.20 -0.15 0.19 -0.03 9 6 -0.03 0.02 0.00 -0.01 -0.02 0.02 -0.02 0.02 0.00 10 1 -0.02 -0.06 0.22 -0.01 0.31 -0.07 -0.02 -0.09 0.24 11 1 0.08 0.05 -0.23 0.29 0.09 -0.07 0.05 0.04 -0.23 12 1 0.29 -0.21 -0.01 -0.09 -0.13 -0.09 0.30 -0.20 0.00 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 0.08 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 -0.08 -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 -- 1480.2107 1480.3151 1481.1091 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3440 1.3441 1.3456 IR Inten -- 25.7756 25.5147 25.7442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.02 0.00 0.00 0.02 0.01 0.00 2 1 -0.28 0.10 0.03 0.14 0.09 -0.11 -0.20 -0.18 0.20 3 1 0.00 0.00 0.43 -0.01 -0.14 0.00 0.02 0.19 0.00 4 1 0.28 -0.10 0.03 0.13 0.09 0.11 -0.20 -0.18 -0.20 5 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 6 1 -0.19 0.23 0.03 0.10 0.28 0.22 0.04 0.06 0.05 7 1 0.00 0.00 0.44 -0.22 -0.10 0.00 -0.03 -0.01 0.00 8 1 0.19 -0.23 0.03 0.10 0.29 -0.22 0.04 0.06 -0.05 9 6 0.01 0.01 -0.01 0.00 -0.02 0.02 0.03 -0.01 -0.01 10 1 0.01 -0.24 0.04 0.00 0.33 -0.19 0.02 -0.05 -0.24 11 1 -0.22 -0.07 0.04 0.25 0.07 0.04 -0.18 -0.08 0.30 12 1 0.06 0.09 0.06 -0.24 -0.04 -0.10 -0.29 0.29 0.04 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 -0.07 -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 -- 3063.6116 3063.9899 3064.2606 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7143 5.7151 IR Inten -- 4.8110 4.8669 4.8639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 1 -0.17 -0.23 -0.41 -0.06 -0.08 -0.15 0.00 0.00 0.01 3 1 0.49 0.01 0.00 0.19 0.00 0.00 0.00 0.00 0.00 4 1 -0.17 -0.23 0.41 -0.06 -0.08 0.15 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 6 1 0.09 0.14 -0.24 -0.13 -0.19 0.33 0.00 0.00 0.00 7 1 0.09 -0.26 0.00 -0.13 0.38 0.00 0.00 0.00 0.00 8 1 0.09 0.14 0.24 -0.13 -0.19 -0.33 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.02 0.03 10 1 -0.05 0.00 0.00 -0.26 0.00 0.00 -0.41 0.00 0.00 11 1 0.01 -0.04 0.00 0.09 -0.25 0.00 0.14 -0.38 0.00 12 1 0.02 0.02 -0.04 0.09 0.13 -0.22 0.14 0.19 -0.33 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 -- 3066.0891 3156.8753 3157.3252 Red. masses -- 1.0333 1.1056 1.1058 Frc consts -- 5.7232 6.4915 6.4945 IR Inten -- 0.0690 0.0257 0.0536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 -0.07 -0.06 -0.02 0.00 2 1 -0.08 -0.11 -0.19 0.17 0.24 0.40 0.08 0.12 0.22 3 1 0.23 0.00 0.00 0.00 0.00 -0.01 0.52 0.00 0.00 4 1 -0.08 -0.11 0.19 -0.17 -0.24 0.40 0.08 0.12 -0.22 5 6 0.02 0.00 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 6 1 -0.10 -0.14 0.24 0.14 0.19 -0.33 0.06 0.08 -0.15 7 1 -0.10 0.28 0.00 0.00 0.00 0.01 -0.12 0.33 0.00 8 1 -0.10 -0.14 -0.24 -0.14 -0.20 -0.33 0.06 0.08 0.15 9 6 -0.01 -0.01 -0.02 -0.02 0.02 0.00 0.02 0.03 -0.02 10 1 0.31 0.00 0.00 0.20 0.00 0.00 -0.18 0.01 0.00 11 1 -0.10 0.29 0.00 0.07 -0.20 0.00 0.07 -0.17 0.00 12 1 -0.10 -0.15 0.25 -0.01 0.00 0.01 -0.12 -0.17 0.30 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 -0.17 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 -- 3157.5330 3157.5433 3157.9474 Red. masses -- 1.1040 1.1038 1.1038 Frc consts -- 6.4850 6.4839 6.4856 IR Inten -- 0.0078 0.0291 0.0806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 0.03 2 1 0.10 0.15 0.25 0.06 0.10 0.17 -0.07 -0.11 -0.18 3 1 0.04 0.00 -0.01 0.46 -0.01 0.00 0.00 0.00 0.00 4 1 -0.09 -0.13 0.22 0.08 0.12 -0.21 0.07 0.10 -0.17 5 6 0.00 0.01 0.01 0.00 0.06 0.00 0.00 0.00 0.05 6 1 0.03 0.04 -0.06 -0.09 -0.11 0.21 0.13 0.18 -0.30 7 1 0.02 -0.04 0.00 0.17 -0.47 0.00 0.00 0.00 0.01 8 1 -0.04 -0.06 -0.10 -0.08 -0.10 -0.20 -0.13 -0.18 -0.31 9 6 0.04 -0.05 0.01 0.02 -0.02 0.00 0.04 0.02 -0.03 10 1 -0.38 -0.01 0.00 -0.19 0.00 0.00 -0.34 0.00 -0.01 11 1 -0.17 0.50 0.00 -0.08 0.24 0.00 0.04 -0.08 -0.01 12 1 0.06 0.06 -0.12 0.03 0.03 -0.06 -0.14 -0.20 0.35 13 6 -0.04 0.04 0.01 0.03 -0.03 -0.01 -0.04 -0.02 -0.03 14 1 0.34 0.01 0.00 -0.25 -0.01 0.00 0.34 0.00 -0.01 15 1 -0.05 -0.05 -0.10 0.04 0.04 0.08 0.14 0.20 0.35 16 1 0.15 -0.44 0.00 -0.11 0.33 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 -- 3159.4593 3159.5004 3159.7536 Red. masses -- 1.1045 1.1045 1.1045 Frc consts -- 6.4960 6.4964 6.4974 IR Inten -- 3.6792 3.5986 3.6681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 2 1 0.05 0.07 0.13 0.12 0.17 0.28 0.04 0.06 0.11 3 1 0.34 0.00 0.00 0.01 0.00 -0.01 0.24 0.00 0.00 4 1 0.05 0.08 -0.14 -0.12 -0.17 0.28 0.04 0.06 -0.11 5 6 0.00 0.03 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 6 1 -0.03 -0.04 0.08 -0.15 -0.20 0.34 0.08 0.11 -0.20 7 1 0.08 -0.21 0.00 0.00 -0.01 -0.01 -0.17 0.46 0.00 8 1 -0.04 -0.05 -0.09 0.14 0.20 0.34 0.08 0.11 0.20 9 6 -0.05 0.02 0.01 0.02 0.03 -0.02 -0.01 -0.04 0.03 10 1 0.49 0.00 0.00 -0.18 0.00 0.00 0.13 -0.01 0.01 11 1 0.11 -0.32 0.00 0.06 -0.16 0.00 -0.10 0.27 0.01 12 1 0.04 0.07 -0.12 -0.12 -0.17 0.30 0.14 0.19 -0.34 13 6 -0.05 0.02 -0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.03 14 1 0.48 0.00 0.00 0.20 0.00 0.00 0.13 -0.01 -0.01 15 1 0.04 0.07 0.11 0.12 0.17 0.30 0.14 0.19 0.34 16 1 0.11 -0.33 0.00 -0.05 0.14 0.00 -0.10 0.28 -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 -- 545.43591 545.63952 545.71474 X 0.96973 -0.00073 -0.24417 Y 0.24417 -0.00446 0.96972 Z 0.00180 0.99999 0.00415 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 3.30711 Zero-point vibrational energy 400771.4 (Joules/Mol) 95.78666 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.52 263.35 274.67 277.91 314.46 (Kelvin) 317.35 385.27 385.80 389.71 882.95 1083.84 1085.38 1085.42 1180.27 1180.74 1182.10 1396.96 1397.66 1457.43 1457.44 1458.11 1955.87 1956.99 1958.38 1997.89 2090.40 2091.11 2091.84 2101.56 2102.97 2129.69 2129.84 2130.98 4407.85 4408.39 4408.78 4411.41 4542.03 4542.68 4542.98 4542.99 4543.58 4545.75 4545.81 4546.17 Zero-point correction= 0.152646 (Hartree/Particle) Thermal correction to Energy= 0.161209 Thermal correction to Enthalpy= 0.162153 Thermal correction to Gibbs Free Energy= 0.121045 Sum of electronic and zero-point Energies= -500.674357 Sum of electronic and thermal Energies= -500.665794 Sum of electronic and thermal Enthalpies= -500.664850 Sum of electronic and thermal Free Energies= -500.705958 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.160 30.341 86.518 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 20.492 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 2.197 Vibration 5 0.646 1.813 1.971 Vibration 6 0.647 1.810 1.954 Vibration 7 0.673 1.732 1.611 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 0.210455D-55 -55.676840 -128.200662 Total V=0 0.342912D+15 14.535183 33.468495 Vib (Bot) 0.427075D-68 -68.369496 -157.426582 Vib (Bot) 1 0.132167D+01 0.121122 0.278894 Vib (Bot) 2 0.109617D+01 0.039878 0.091822 Vib (Bot) 3 0.104802D+01 0.020371 0.046906 Vib (Bot) 4 0.103494D+01 0.014914 0.034340 Vib (Bot) 5 0.905574D+00 -0.043076 -0.099186 Vib (Bot) 6 0.896560D+00 -0.047421 -0.109190 Vib (Bot) 7 0.722538D+00 -0.141139 -0.324985 Vib (Bot) 8 0.721415D+00 -0.141815 -0.326541 Vib (Bot) 9 0.713185D+00 -0.146798 -0.338014 Vib (Bot) 10 0.239887D+00 -0.619993 -1.427587 Vib (V=0) 0.695869D+02 1.842527 4.242576 Vib (V=0) 1 0.191308D+01 0.281734 0.648716 Vib (V=0) 2 0.170482D+01 0.231678 0.533459 Vib (V=0) 3 0.166119D+01 0.220418 0.507532 Vib (V=0) 4 0.164939D+01 0.217323 0.500405 Vib (V=0) 5 0.153444D+01 0.185950 0.428165 Vib (V=0) 6 0.152656D+01 0.183713 0.423015 Vib (V=0) 7 0.137867D+01 0.139460 0.321119 Vib (V=0) 8 0.137775D+01 0.139169 0.320449 Vib (V=0) 9 0.137100D+01 0.137036 0.315537 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 -0.000012636 0.000019901 0.000001358 2 1 0.000017241 0.000031620 0.000020534 3 1 -0.000022029 0.000029815 -0.000000445 4 1 0.000017688 0.000031684 -0.000020047 5 6 0.000067007 -0.000002778 -0.000001717 6 1 0.000031999 -0.000002103 -0.000020088 7 1 0.000017113 -0.000037069 0.000000326 8 1 0.000032113 -0.000001369 0.000020123 9 6 -0.000013214 -0.000025397 -0.000040629 10 1 -0.000035520 0.000007884 -0.000024624 11 1 -0.000015331 -0.000035104 -0.000006921 12 1 0.000015080 -0.000005513 -0.000036349 13 6 -0.000010138 -0.000026192 0.000040958 14 1 -0.000036015 0.000004354 0.000022575 15 1 0.000011451 -0.000003361 0.000035924 16 1 -0.000012023 -0.000034316 0.000008852 17 15 -0.000052787 0.000047943 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067007 RMS 0.000025862 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 --- 0.03863 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 0.35754 0.35755 0.56660 0.64934 Eigenvalues --- 0.64941 0.64999 0.72713 0.72723 0.72732 Eigenvalues --- 0.83491 0.83504 0.83514 0.86485 0.86512 Angle between quadratic step and forces= 74.07 degrees. Linear search not attempted -- first point. TrRot= -0.000264 0.000186 -0.000013 -0.000041 -0.000009 -0.000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.65411 -0.00001 0.00000 -0.00144 -0.00179 2.65232 Y1 -1.00914 0.00002 0.00000 0.00046 0.00043 -1.00871 Z1 0.00004 0.00000 0.00000 0.00013 0.00014 0.00018 X2 1.97412 0.00002 0.00000 -0.00143 -0.00184 1.97228 Y2 -1.99780 0.00003 0.00000 0.00072 0.00075 -1.99705 Z2 -1.68201 0.00002 0.00000 0.00010 0.00010 -1.68191 X3 4.72011 -0.00002 0.00000 -0.00152 -0.00186 4.71824 Y3 -1.02453 0.00003 0.00000 0.00036 0.00016 -1.02437 Z3 0.00000 0.00000 0.00000 0.00026 0.00028 0.00028 X4 1.97419 0.00002 0.00000 -0.00164 -0.00208 1.97211 Y4 -1.99774 0.00003 0.00000 0.00079 0.00082 -1.99692 Z4 1.68214 -0.00002 0.00000 0.00012 0.00013 1.68227 X5 -1.92389 0.00007 0.00000 0.00023 0.00015 -1.92374 Y5 2.22678 0.00000 0.00000 0.00102 0.00136 2.22814 Z5 -0.00004 0.00000 0.00000 -0.00013 -0.00016 -0.00020 X6 -2.62761 0.00003 0.00000 0.00031 0.00013 -2.62748 Y6 1.25524 0.00000 0.00000 0.00106 0.00146 1.25670 Z6 1.68212 -0.00002 0.00000 -0.00017 -0.00020 1.68191 X7 -2.62988 0.00002 0.00000 0.00042 0.00049 -2.62938 Y7 4.16851 -0.00004 0.00000 0.00098 0.00138 4.16988 Z7 0.00000 0.00000 0.00000 -0.00025 -0.00028 -0.00028 X8 -2.62758 0.00003 0.00000 0.00045 0.00030 -2.62728 Y8 1.25532 0.00000 0.00000 0.00090 0.00130 1.25662 Z8 -1.68225 0.00002 0.00000 -0.00005 -0.00008 -1.68234 X9 2.65518 -0.00001 0.00000 0.00047 0.00049 2.65567 Y9 3.84497 -0.00003 0.00000 -0.00065 -0.00068 3.84430 Z9 2.80286 -0.00004 0.00000 -0.00051 -0.00050 2.80235 X10 4.72126 -0.00004 0.00000 0.00040 0.00043 4.72169 Y10 3.85018 0.00001 0.00000 0.00719 0.00700 3.85718 Z10 2.81700 -0.00002 0.00000 -0.00646 -0.00643 2.81057 X11 1.97791 -0.00002 0.00000 -0.00705 -0.00687 1.97104 Y11 5.79684 -0.00004 0.00000 -0.00339 -0.00337 5.79347 Z11 2.81775 -0.00001 0.00000 0.00507 0.00508 2.82283 X12 1.97313 0.00002 0.00000 0.00893 0.00886 1.98199 Y12 2.88306 -0.00001 0.00000 -0.00666 -0.00664 2.87641 Z12 4.49938 -0.00004 0.00000 -0.00064 -0.00063 4.49875 X13 2.65523 -0.00001 0.00000 0.00068 0.00075 2.65598 Y13 3.84494 -0.00003 0.00000 -0.00080 -0.00083 3.84411 Z13 -2.80286 0.00004 0.00000 0.00051 0.00052 -2.80234 X14 4.72132 -0.00004 0.00000 0.00060 0.00067 4.72199 Y14 3.85318 0.00000 0.00000 0.00402 0.00382 3.85700 Z14 -2.81523 0.00002 0.00000 0.00487 0.00490 -2.81032 X15 1.97606 0.00001 0.00000 0.00644 0.00645 1.98251 Y15 2.88098 0.00000 0.00000 -0.00488 -0.00486 2.87612 Z15 -4.49937 0.00004 0.00000 0.00064 0.00064 -4.49873 X16 1.97509 -0.00001 0.00000 -0.00397 -0.00374 1.97135 Y16 5.79579 -0.00003 0.00000 -0.00255 -0.00252 5.79327 Z16 -2.81953 0.00001 0.00000 -0.00350 -0.00350 -2.82303 X17 1.50902 -0.00005 0.00000 -0.00046 -0.00054 1.50848 Y17 2.22771 0.00005 0.00000 0.00036 0.00042 2.22813 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 7 minutes 40.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 20:19:19 2013.