Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79948/Gau-24368.inp" -scrdir="/home/scan-user-1/run/79948/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24369. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412450.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 0.90033 -0.90905 0.00002 H 0.54055 -1.4322 0.89015 H 0.5405 -1.43224 -0.89008 H 1.99361 -0.91717 0. C 0.90082 1.65964 1.48321 H 1.99414 1.66371 1.48993 H 0.54117 2.69208 1.49184 H 0.54113 1.14974 2.38097 C -1.5223 0.80325 -0.00002 H -1.89591 1.83077 0.00002 H -1.89467 0.28919 -0.89022 H -1.89468 0.28911 0.89013 C 0.90085 1.65962 -1.48321 H 1.99417 1.66534 -1.48898 H 0.54271 1.14862 -2.38096 H 0.53965 2.69151 -1.4928 P 0.29432 0.8038 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 0.900328 -0.909049 0.000019 2 1 0 0.540546 -1.432203 0.890154 3 1 0 0.540503 -1.432235 -0.890079 4 1 0 1.993606 -0.917166 -0.000004 5 6 0 0.900818 1.659638 1.483206 6 1 0 1.994143 1.663714 1.489934 7 1 0 0.541173 2.692082 1.491838 8 1 0 0.541125 1.149742 2.380967 9 6 0 -1.522298 0.803254 -0.000020 10 1 0 -1.895905 1.830766 0.000018 11 1 0 -1.894667 0.289189 -0.890217 12 1 0 -1.894682 0.289112 0.890125 13 6 0 0.900847 1.659620 -1.483205 14 1 0 1.994171 1.665337 -1.488976 15 1 0 0.542713 1.148620 -2.380962 16 1 0 0.539652 2.691514 -1.492799 17 15 0 0.294320 0.803801 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093376 1.780233 0.000000 4 H 1.093308 1.780176 1.780179 0.000000 5 C 2.966142 3.168752 3.914331 3.167652 0.000000 6 H 3.167868 3.472374 4.166825 2.980077 1.093353 7 H 3.914417 4.167943 4.762722 4.166752 1.093325 8 H 3.168053 2.981437 4.167295 3.471431 1.093320 9 C 2.966665 3.169385 3.169348 3.914259 2.967296 10 H 3.914780 4.168405 4.168397 4.762292 3.170298 11 H 3.168642 3.473208 2.982173 4.167306 3.914844 12 H 3.168589 2.982157 3.473080 4.167280 3.169370 13 C 2.966145 3.914335 3.168787 3.167623 2.966411 14 H 3.168763 4.167498 3.473727 2.981000 3.166910 15 H 3.167169 4.166636 2.980528 3.470090 3.914227 16 H 3.914415 4.762721 4.167563 4.167132 3.170460 17 P 1.816893 2.419239 2.419236 2.418533 1.816644 6 7 8 9 10 6 H 0.000000 7 H 1.780075 0.000000 8 H 1.780272 1.780271 0.000000 9 C 3.914807 3.170367 3.169679 0.000000 10 H 4.168960 2.984416 3.474453 1.093327 0.000000 11 H 4.762067 4.169100 4.168247 1.093331 1.780163 12 H 4.168004 3.474149 2.982692 1.093330 1.780165 13 C 3.167786 3.169578 3.914231 2.967294 3.170341 14 H 2.978910 3.471406 4.165770 3.914809 4.168592 15 H 4.166030 4.169036 4.761929 3.170557 3.475809 16 H 3.473991 2.984637 4.169308 3.169472 2.983509 17 P 2.418419 2.419116 2.418593 1.816618 2.419038 11 12 13 14 15 11 H 0.000000 12 H 1.780342 0.000000 13 C 3.169324 3.914840 0.000000 14 H 4.168376 4.762068 1.093354 0.000000 15 H 2.983582 4.168892 1.093320 1.780271 0.000000 16 H 3.472777 4.168434 1.093325 1.780078 1.780271 17 P 2.418466 2.418462 1.816645 2.418427 2.418590 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): 3.3088113 3.3075673 3.3071179 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 262.6382660898 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) = -500.827003135 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 0.10536466D+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. 14 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 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 272 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 -0.53926 -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 0.57706 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 1.30711 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 5.135911 0.377497 0.377496 0.377487 -0.032245 -0.001799 2 H 0.377497 0.484081 -0.016374 -0.016379 -0.001789 -0.000137 3 H 0.377496 -0.016374 0.484082 -0.016379 0.001666 0.000006 4 H 0.377487 -0.016379 -0.016379 0.484146 -0.001797 0.000786 5 C -0.032245 -0.001789 0.001666 -0.001797 5.135820 0.377476 6 H -0.001799 -0.000137 0.000006 0.000786 0.377476 0.484107 7 H 0.001666 0.000006 -0.000029 0.000006 0.377523 -0.016385 8 H -0.001794 0.000786 0.000006 -0.000137 0.377507 -0.016371 9 C -0.032229 -0.001788 -0.001787 0.001666 -0.032191 0.001665 10 H 0.001664 0.000006 0.000006 -0.000029 -0.001785 0.000006 11 H -0.001794 -0.000137 0.000783 0.000006 0.001664 -0.000029 12 H -0.001794 0.000783 -0.000137 0.000006 -0.001792 0.000006 13 C -0.032245 0.001666 -0.001791 -0.001796 -0.032250 -0.001802 14 H -0.001794 0.000006 -0.000137 0.000784 -0.001806 0.000789 15 H -0.001798 0.000006 0.000788 -0.000138 0.001667 0.000006 16 H 0.001666 -0.000029 0.000006 0.000006 -0.001777 -0.000137 17 P 0.345317 -0.021416 -0.021414 -0.021413 0.345259 -0.021391 7 8 9 10 11 12 1 C 0.001666 -0.001794 -0.032229 0.001664 -0.001794 -0.001794 2 H 0.000006 0.000786 -0.001788 0.000006 -0.000137 0.000783 3 H -0.000029 0.000006 -0.001787 0.000006 0.000783 -0.000137 4 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 5 C 0.377523 0.377507 -0.032191 -0.001785 0.001664 -0.001792 6 H -0.016385 -0.016371 0.001665 0.000006 -0.000029 0.000006 7 H 0.484017 -0.016361 -0.001785 0.000781 0.000005 -0.000137 8 H -0.016361 0.484080 -0.001788 -0.000137 0.000005 0.000782 9 C -0.001785 -0.001788 5.135753 0.377502 0.377507 0.377505 10 H 0.000781 -0.000137 0.377502 0.484018 -0.016377 -0.016377 11 H 0.000005 0.000005 0.377507 -0.016377 0.484058 -0.016363 12 H -0.000137 0.000782 0.377505 -0.016377 -0.016363 0.484058 13 C -0.001781 0.001667 -0.032191 -0.001787 -0.001790 0.001664 14 H -0.000138 0.000006 0.001665 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001784 -0.000136 0.000780 0.000005 16 H 0.000781 0.000005 -0.001791 0.000783 -0.000137 0.000006 17 P -0.021425 -0.021437 0.345203 -0.021404 -0.021423 -0.021421 13 14 15 16 17 1 C -0.032245 -0.001794 -0.001798 0.001666 0.345317 2 H 0.001666 0.000006 0.000006 -0.000029 -0.021416 3 H -0.001791 -0.000137 0.000788 0.000006 -0.021414 4 H -0.001796 0.000784 -0.000138 0.000006 -0.021413 5 C -0.032250 -0.001806 0.001667 -0.001777 0.345259 6 H -0.001802 0.000789 0.000006 -0.000137 -0.021391 7 H -0.001781 -0.000138 0.000006 0.000781 -0.021425 8 H 0.001667 0.000006 -0.000029 0.000005 -0.021437 9 C -0.032191 0.001665 -0.001784 -0.001791 0.345203 10 H -0.001787 0.000006 -0.000136 0.000783 -0.021404 11 H -0.001790 0.000006 0.000780 -0.000137 -0.021423 12 H 0.001664 -0.000029 0.000005 0.000006 -0.021421 13 C 5.135821 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 -0.021437 16 H 0.377522 -0.016385 -0.016362 0.484018 -0.021424 17 P 0.345259 -0.021392 -0.021437 -0.021424 13.149993 Mulliken charges: 1 1 C -0.511211 2 H 0.193213 3 H 0.193212 4 H 0.193176 5 C -0.511149 6 H 0.193207 7 H 0.193252 8 H 0.193211 9 C -0.511132 10 H 0.193263 11 H 0.193236 12 H 0.193235 13 C -0.511150 14 H 0.193209 15 H 0.193211 16 H 0.193251 17 P 0.725966 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068390 5 C 0.068521 9 C 0.068602 13 C 0.068521 17 P 0.725966 APT charges: 1 1 C -0.269417 2 H 0.068772 3 H 0.068764 4 H 0.068708 5 C -0.269591 6 H 0.068736 7 H 0.068913 8 H 0.068813 9 C -0.269628 10 H 0.068865 11 H 0.068811 12 H 0.068802 13 C -0.269591 14 H 0.068744 15 H 0.068812 16 H 0.068905 17 P 1.252583 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063173 5 C -0.063130 9 C -0.063150 13 C -0.063130 17 P 1.252583 Electronic spatial extent (au): = 734.0774 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4150 Y= 3.8602 Z= 0.0000 Tot= 4.1114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8406 YY= -28.1609 ZZ= -31.2628 XY= 1.1397 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7525 YY= 1.9272 ZZ= -1.1747 XY= 1.1397 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.8388 YYY= -74.4861 ZZZ= 0.0000 XYY= -7.1490 XXY= -24.7667 XXZ= 0.0019 XZZ= -8.0642 YZZ= -23.4924 YYZ= -0.0019 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.2099 YYYY= -359.3032 ZZZZ= -235.0565 XXXY= -23.9867 XXXZ= 0.0065 YYYX= -24.7831 YYYZ= -0.0061 ZZZX= -0.0075 ZZZY= 0.0053 XXYY= -104.2418 XXZZ= -84.3740 YYZZ= -95.8883 XXYZ= -0.0016 YYXZ= 0.0030 ZZXY= -0.4287 N-N= 2.626382660898D+02 E-N=-1.693492107577D+03 KE= 4.978516003821D+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 --- -16.5110 -0.0012 0.0019 0.0028 4.9692 16.2247 Low frequencies --- 153.3828 183.0512 191.0039 Diagonal vibrational polarizability: 3.5434957 3.5271486 3.5388905 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 -- 153.3646 183.0127 190.9639 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 0.00 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 -0.26 -0.10 0.16 0.30 0.09 -0.16 0.25 0.10 -0.18 4 1 0.00 0.00 -0.31 0.00 0.00 0.39 0.00 0.00 0.29 5 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 0.00 6 1 0.00 -0.23 0.13 0.01 0.05 -0.04 0.02 -0.29 0.15 7 1 0.22 0.08 -0.13 -0.02 0.01 -0.01 0.29 0.09 -0.15 8 1 -0.21 0.15 0.00 0.05 0.01 0.00 -0.24 0.17 0.00 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 0.28 0.14 15 1 0.21 -0.15 0.00 -0.05 -0.01 0.00 0.22 -0.16 0.00 16 1 -0.21 -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 -- 193.3856 218.5618 220.5975 Red. masses -- 1.0257 2.3302 2.3346 Frc consts -- 0.0226 0.0656 0.0669 IR Inten -- 0.0006 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 -0.04 0.00 0.00 -0.05 0.14 0.23 0.26 0.00 0.00 3 1 -0.03 0.00 0.00 0.05 -0.14 0.23 0.26 0.00 0.00 4 1 -0.02 -0.03 0.01 0.00 0.00 0.25 0.17 0.25 0.00 5 6 0.01 -0.01 0.00 0.14 -0.10 0.00 -0.08 -0.11 0.10 6 1 0.01 0.33 -0.21 0.15 -0.21 -0.12 -0.08 -0.12 0.20 7 1 -0.31 -0.12 0.20 0.25 -0.07 0.12 -0.09 -0.12 0.21 8 1 0.34 -0.24 0.00 0.20 -0.14 0.00 -0.16 -0.24 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 -0.25 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 -- 267.8045 268.1848 270.8746 Red. masses -- 2.4718 2.4719 2.4784 Frc consts -- 0.1044 0.1047 0.1071 IR Inten -- 1.7540 1.7692 1.7618 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 -0.08 0.23 0.26 0.26 0.00 0.01 0.11 -0.14 0.00 3 1 0.06 -0.23 0.26 0.27 -0.02 0.01 0.11 -0.14 0.00 4 1 0.00 -0.01 0.26 0.13 0.36 0.01 0.08 -0.05 0.00 5 6 -0.08 -0.11 -0.04 0.11 -0.04 -0.09 -0.06 0.09 -0.11 6 1 -0.08 -0.11 0.07 0.11 -0.17 -0.32 -0.06 0.21 -0.08 7 1 -0.09 -0.12 0.06 0.24 0.01 -0.04 -0.16 0.06 -0.34 8 1 -0.16 -0.23 -0.14 0.25 0.02 -0.01 -0.03 0.26 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 0.01 0.28 0.25 0.00 11 1 -0.23 0.00 0.25 -0.16 0.02 0.00 -0.12 0.25 0.00 12 1 0.24 0.00 0.25 -0.14 0.02 0.01 -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 0.05 0.12 -0.16 0.33 -0.06 0.21 0.08 15 1 0.15 0.22 -0.14 0.26 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 -- 613.6841 753.3203 754.3860 Red. masses -- 3.9138 3.5659 3.5758 Frc consts -- 0.8684 1.1923 1.1990 IR Inten -- 0.0000 4.1675 4.2083 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 0.15 -0.19 0.02 3 1 -0.08 0.23 0.00 -0.06 0.26 -0.01 0.16 -0.21 -0.01 4 1 -0.09 0.23 0.00 -0.12 0.40 0.00 -0.01 0.18 0.00 5 6 -0.09 -0.12 -0.21 0.06 0.03 0.14 0.00 0.06 0.11 6 1 -0.09 -0.12 -0.20 0.06 0.17 0.14 0.00 -0.08 -0.13 7 1 -0.08 -0.12 -0.20 -0.03 0.00 -0.10 0.16 0.12 0.18 8 1 -0.08 -0.11 -0.21 0.09 0.22 0.26 0.16 0.09 0.20 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 0.32 0.00 0.00 12 1 0.25 0.00 0.00 -0.14 0.08 0.02 0.34 0.00 0.00 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 -0.13 -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 -0.16 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 -- 754.4123 820.3456 820.6594 Red. masses -- 3.5769 1.1712 1.1712 Frc consts -- 1.1994 0.4644 0.4647 IR Inten -- 4.2128 0.0016 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 0.08 -0.26 -0.07 0.09 -0.35 -0.11 -0.04 0.14 0.04 3 1 -0.07 0.24 -0.07 -0.09 0.35 -0.11 0.04 -0.14 0.04 4 1 0.00 0.01 -0.10 0.00 0.00 -0.16 0.00 0.00 0.07 5 6 -0.10 -0.14 -0.20 0.00 0.06 -0.03 0.06 0.00 -0.02 6 1 -0.10 -0.14 -0.32 0.00 -0.14 0.10 0.05 0.17 0.36 7 1 -0.08 -0.13 -0.30 0.09 0.08 0.37 -0.18 -0.08 -0.05 8 1 -0.02 -0.03 -0.10 -0.10 -0.28 -0.26 -0.21 -0.08 -0.17 9 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.08 10 1 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.18 11 1 0.26 0.02 -0.06 0.01 0.01 -0.01 0.39 0.03 -0.12 12 1 -0.24 -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 0.10 -0.05 -0.17 0.36 15 1 0.03 0.04 -0.12 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 -0.01 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.6115 970.9486 971.4294 Red. masses -- 1.1707 1.3003 1.3011 Frc consts -- 0.4656 0.7222 0.7234 IR Inten -- 0.0029 0.0033 0.0034 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 0.23 -0.16 0.03 -0.17 0.13 -0.04 0.08 -0.31 -0.08 3 1 0.22 -0.16 -0.04 -0.17 0.14 0.03 -0.07 0.31 -0.08 4 1 -0.06 0.46 0.00 0.07 -0.37 0.00 0.00 0.00 -0.14 5 6 0.04 -0.02 0.00 -0.04 -0.05 0.05 0.07 -0.05 0.00 6 1 0.03 0.16 0.17 -0.03 0.01 -0.22 0.06 0.22 0.25 7 1 -0.14 -0.08 -0.17 0.02 -0.03 -0.22 -0.19 -0.13 -0.24 8 1 -0.08 0.05 0.00 0.15 0.21 0.27 -0.12 0.08 0.00 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 -0.33 -0.03 0.08 12 1 0.23 -0.16 -0.03 0.19 -0.12 -0.03 0.32 0.04 0.08 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 -- 1012.9701 1012.9742 1013.4432 Red. masses -- 1.5946 1.5951 1.5942 Frc consts -- 0.9640 0.9644 0.9647 IR Inten -- 77.7207 77.6629 77.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.03 0.02 0.01 0.10 -0.02 0.03 0.00 2 1 -0.24 0.25 -0.03 0.01 -0.33 -0.11 0.00 0.03 0.01 3 1 -0.20 0.05 0.08 -0.13 0.41 -0.08 0.00 0.04 -0.01 4 1 0.08 -0.42 0.05 0.02 -0.11 -0.19 -0.02 0.10 0.00 5 6 0.08 0.03 -0.04 0.00 -0.02 0.05 -0.05 0.08 -0.02 6 1 0.07 0.11 0.38 0.00 0.08 -0.02 -0.04 -0.25 -0.11 7 1 -0.15 -0.05 0.11 0.01 -0.01 -0.10 0.19 0.15 0.37 8 1 -0.22 -0.15 -0.26 0.07 0.14 0.16 0.07 -0.19 -0.12 9 6 0.03 0.04 -0.03 0.01 0.01 0.10 -0.01 0.09 0.00 10 1 -0.13 -0.02 0.05 -0.03 -0.01 -0.19 -0.42 -0.06 0.00 11 1 0.04 -0.09 0.04 0.40 0.04 -0.09 0.18 -0.15 0.05 12 1 0.23 -0.06 0.01 -0.33 -0.07 -0.10 0.18 -0.15 -0.05 13 6 0.07 0.02 0.01 0.04 0.03 0.06 -0.05 0.08 0.02 14 1 0.07 0.13 -0.31 0.03 -0.01 -0.21 -0.04 -0.25 0.11 15 1 -0.16 -0.06 0.14 -0.17 -0.19 0.26 0.07 -0.20 0.12 16 1 -0.13 -0.05 -0.05 -0.08 -0.01 -0.14 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 -- 1359.4075 1360.1830 1361.1437 Red. masses -- 1.2073 1.2065 1.2068 Frc consts -- 1.3146 1.3152 1.3173 IR Inten -- 20.9425 20.8909 20.9366 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 -0.22 0.37 -0.16 -0.01 0.00 0.00 -0.11 0.16 -0.06 4 1 0.03 0.45 0.00 0.00 0.00 0.02 0.02 0.20 0.00 5 6 -0.02 -0.03 -0.04 -0.03 -0.04 -0.08 0.02 0.02 0.03 6 1 -0.02 0.14 0.20 -0.03 0.19 0.36 0.01 -0.08 -0.14 7 1 0.13 0.02 0.21 0.19 0.04 0.36 -0.09 -0.02 -0.12 8 1 0.11 0.17 0.13 0.20 0.28 0.21 -0.09 -0.09 -0.08 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 -- 1388.6084 1452.9086 1453.4130 Red. masses -- 1.1841 1.0493 1.0493 Frc consts -- 1.3453 1.3051 1.3059 IR Inten -- 0.0025 0.0162 0.0053 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 -0.19 0.06 -0.02 3 1 -0.14 0.23 -0.10 0.26 0.20 -0.24 0.19 -0.06 -0.02 4 1 0.02 0.28 0.00 -0.03 -0.23 0.00 0.00 0.00 -0.29 5 6 0.02 0.03 0.05 0.02 -0.01 0.00 0.02 0.03 -0.02 6 1 0.02 -0.14 -0.25 0.01 0.05 -0.15 0.01 -0.39 0.10 7 1 -0.14 -0.03 -0.25 -0.05 -0.03 0.16 -0.37 -0.11 0.09 8 1 -0.14 -0.20 -0.15 -0.20 0.15 0.00 0.12 0.16 0.11 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 -0.03 -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 -- 1453.9091 1460.6636 1461.6407 Red. masses -- 1.0491 1.0434 1.0434 Frc consts -- 1.3066 1.3116 1.3133 IR Inten -- 0.0010 0.0246 0.0003 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 -0.17 -0.19 0.22 -0.07 0.03 3 1 0.23 -0.07 -0.03 -0.21 -0.16 0.19 -0.22 0.07 0.03 4 1 0.00 0.00 -0.35 0.02 0.19 0.00 0.00 0.00 0.35 5 6 -0.03 0.02 0.00 -0.01 -0.02 0.02 -0.02 0.02 0.00 6 1 -0.02 -0.06 0.22 -0.01 0.31 -0.07 -0.02 -0.09 0.24 7 1 0.09 0.05 -0.23 0.29 0.09 -0.07 0.05 0.04 -0.23 8 1 0.28 -0.21 -0.01 -0.09 -0.13 -0.09 0.30 -0.20 0.00 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 -0.26 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 0.08 0.02 0.09 0.24 15 1 -0.29 0.22 -0.01 -0.10 -0.13 0.09 -0.30 0.21 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 -- 1480.2078 1480.3152 1481.1362 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3440 1.3441 1.3457 IR Inten -- 25.7770 25.5141 25.7414 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 0.13 0.09 0.11 -0.20 -0.18 -0.20 3 1 -0.28 0.10 0.03 0.14 0.09 -0.11 -0.20 -0.18 0.20 4 1 0.00 0.00 0.43 -0.01 -0.14 0.00 0.02 0.19 0.00 5 6 0.01 0.01 -0.01 0.00 -0.02 0.02 0.03 -0.01 -0.01 6 1 0.01 -0.24 0.04 0.00 0.33 -0.19 0.02 -0.05 -0.24 7 1 -0.22 -0.07 0.04 0.25 0.07 0.04 -0.18 -0.08 0.30 8 1 0.06 0.09 0.06 -0.24 -0.04 -0.10 -0.29 0.29 0.04 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 0.29 -0.22 0.04 0.06 -0.06 12 1 -0.19 0.23 0.03 0.10 0.28 0.22 0.04 0.06 0.06 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 -- 3063.6132 3063.9907 3064.2701 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7143 5.7151 IR Inten -- 4.8116 4.8656 4.8638 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 0.00 3 1 -0.17 -0.23 -0.41 -0.06 -0.08 -0.15 0.00 0.00 0.01 4 1 0.49 0.01 0.00 0.19 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.02 0.03 6 1 -0.05 0.00 0.00 -0.26 0.00 0.00 -0.41 0.00 0.00 7 1 0.01 -0.04 0.00 0.09 -0.25 0.00 0.14 -0.39 0.00 8 1 0.02 0.02 -0.04 0.09 0.13 -0.22 0.14 0.19 -0.33 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 -- 3066.0917 3156.8787 3157.3263 Red. masses -- 1.0333 1.1055 1.1058 Frc consts -- 5.7232 6.4914 6.4946 IR Inten -- 0.0696 0.0252 0.0547 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 -0.21 3 1 -0.08 -0.11 -0.19 0.17 0.24 0.40 0.08 0.12 0.21 4 1 0.23 0.00 0.00 0.00 0.00 -0.01 0.51 0.00 0.00 5 6 -0.01 -0.01 -0.02 -0.02 0.02 0.00 0.02 0.03 -0.02 6 1 0.31 0.00 0.00 0.20 0.00 0.00 -0.17 0.01 0.00 7 1 -0.10 0.29 0.00 0.07 -0.20 0.00 0.07 -0.18 0.00 8 1 -0.10 -0.15 0.25 -0.01 0.00 0.01 -0.12 -0.17 0.30 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 -0.11 0.29 0.00 -0.07 0.20 0.00 0.07 -0.18 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.5412 3157.5443 3157.9521 Red. masses -- 1.1039 1.1038 1.1038 Frc consts -- 6.4847 6.4842 6.4856 IR Inten -- 0.0148 0.0229 0.0812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 -0.04 -0.02 0.02 0.00 0.00 0.03 2 1 -0.04 -0.05 0.08 0.11 0.17 -0.30 0.07 0.10 -0.17 3 1 0.12 0.18 0.30 0.00 0.01 0.03 -0.07 -0.11 -0.18 4 1 0.27 0.00 -0.01 0.40 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.05 0.01 0.00 0.00 0.00 0.04 0.02 -0.03 6 1 -0.43 -0.01 0.00 0.02 0.00 0.00 -0.34 0.00 -0.01 7 1 -0.19 0.55 0.00 0.01 -0.03 0.00 0.03 -0.07 -0.01 8 1 0.06 0.07 -0.13 -0.01 -0.01 0.01 -0.14 -0.20 0.35 9 6 0.00 0.03 0.01 0.00 0.05 -0.01 0.00 0.00 0.05 10 1 0.09 -0.26 0.00 0.14 -0.38 0.00 0.00 0.00 0.01 11 1 -0.08 -0.10 -0.18 -0.05 -0.06 -0.13 -0.13 -0.18 -0.30 12 1 -0.02 -0.02 0.05 -0.09 -0.11 0.21 0.13 0.18 -0.31 13 6 -0.02 0.02 0.00 0.04 -0.05 -0.01 -0.04 -0.02 -0.03 14 1 0.18 0.00 0.00 -0.39 -0.01 0.00 0.35 0.00 -0.01 15 1 -0.03 -0.03 -0.06 0.06 0.06 0.12 0.14 0.20 0.35 16 1 0.08 -0.23 0.00 -0.17 0.50 0.00 -0.03 0.07 -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 -- 3159.4656 3159.5004 3159.7524 Red. masses -- 1.1045 1.1045 1.1045 Frc consts -- 6.4961 6.4964 6.4974 IR Inten -- 3.6775 3.5984 3.6680 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 0.08 -0.14 -0.12 -0.17 0.28 0.04 0.06 -0.11 3 1 0.05 0.07 0.13 0.12 0.17 0.28 0.04 0.06 0.11 4 1 0.34 0.00 0.00 0.01 0.00 -0.01 0.25 0.00 0.00 5 6 -0.05 0.02 0.01 0.02 0.03 -0.02 -0.01 -0.04 0.03 6 1 0.49 0.00 0.00 -0.18 0.00 0.00 0.13 -0.01 0.01 7 1 0.11 -0.33 0.00 0.06 -0.15 0.00 -0.10 0.27 0.01 8 1 0.04 0.07 -0.12 -0.12 -0.17 0.30 0.14 0.19 -0.34 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 0.46 0.00 11 1 -0.04 -0.05 -0.09 0.14 0.20 0.34 0.08 0.11 0.20 12 1 -0.03 -0.04 0.08 -0.15 -0.20 0.34 0.09 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 0.48 0.01 0.00 0.20 0.00 0.00 0.13 -0.01 -0.01 15 1 0.03 0.07 0.11 0.12 0.17 0.31 0.14 0.19 0.34 16 1 0.11 -0.33 0.00 -0.06 0.14 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 -- 545.43492 545.64005 545.71420 X 0.96976 -0.00015 -0.24406 Y 0.24405 -0.00522 0.96975 Z 0.00142 0.99999 0.00503 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 400775.3 (Joules/Mol) 95.78760 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.66 263.31 274.75 278.24 314.46 (Kelvin) 317.39 385.31 385.86 389.73 882.95 1083.86 1085.39 1085.43 1180.29 1180.74 1182.11 1396.98 1397.67 1457.44 1457.44 1458.12 1955.88 1957.00 1958.38 1997.90 2090.41 2091.13 2091.85 2101.57 2102.97 2129.69 2129.84 2131.02 4407.85 4408.39 4408.80 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= 0.162154 Thermal correction to Gibbs Free Energy= 0.121048 Sum of electronic and zero-point Energies= -500.674356 Sum of electronic and thermal Energies= -500.665794 Sum of electronic and thermal Enthalpies= -500.664849 Sum of electronic and thermal Free Energies= -500.705955 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.160 30.340 86.514 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 20.487 Vibration 1 0.619 1.899 2.630 Vibration 2 0.631 1.863 2.297 Vibration 3 0.634 1.852 2.218 Vibration 4 0.635 1.849 2.195 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 0.209822D-55 -55.678150 -128.203678 Total V=0 0.342422D+15 14.534562 33.467065 Vib (Bot) 0.425790D-68 -68.370805 -157.429596 Vib (Bot) 1 0.132084D+01 0.120850 0.278267 Vib (Bot) 2 0.109632D+01 0.039937 0.091959 Vib (Bot) 3 0.104769D+01 0.020231 0.046583 Vib (Bot) 4 0.103364D+01 0.014371 0.033091 Vib (Bot) 5 0.905568D+00 -0.043079 -0.099193 Vib (Bot) 6 0.896448D+00 -0.047475 -0.109315 Vib (Bot) 7 0.722456D+00 -0.141188 -0.325098 Vib (Bot) 8 0.721293D+00 -0.141888 -0.326710 Vib (Bot) 9 0.713154D+00 -0.146817 -0.338058 Vib (Bot) 10 0.239887D+00 -0.619994 -1.427589 Vib (V=0) 0.694875D+02 1.841906 4.241146 Vib (V=0) 1 0.191231D+01 0.281558 0.648311 Vib (V=0) 2 0.170496D+01 0.231713 0.533539 Vib (V=0) 3 0.166088D+01 0.220338 0.507348 Vib (V=0) 4 0.164823D+01 0.217017 0.499699 Vib (V=0) 5 0.153443D+01 0.185948 0.428162 Vib (V=0) 6 0.152646D+01 0.183685 0.422951 Vib (V=0) 7 0.137860D+01 0.139439 0.321071 Vib (V=0) 8 0.137765D+01 0.139138 0.320377 Vib (V=0) 9 0.137097D+01 0.137028 0.315518 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 11.879390 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009298 0.000021064 0.000001719 2 1 0.000017771 0.000031792 -0.000020335 3 1 0.000017236 0.000031497 0.000020486 4 1 -0.000021437 0.000029849 -0.000000491 5 6 -0.000014954 -0.000023770 -0.000040199 6 1 -0.000035825 0.000004403 -0.000022677 7 1 -0.000012160 -0.000034068 -0.000008994 8 1 0.000011959 -0.000003299 -0.000036378 9 6 0.000066794 -0.000006434 -0.000001915 10 1 0.000017293 -0.000037514 0.000000398 11 1 0.000032093 -0.000001466 0.000019882 12 1 0.000032012 -0.000002011 -0.000019830 13 6 -0.000012468 -0.000025501 0.000040005 14 1 -0.000036123 0.000000878 0.000020638 15 1 0.000008534 -0.000000644 0.000036642 16 1 -0.000008784 -0.000032950 0.000010927 17 15 -0.000052645 0.000048177 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066794 RMS 0.000025596 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 0.00134 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= 74.49 degrees. Linear search not attempted -- first point. TrRot= -0.000168 0.000095 -0.000005 -0.000028 -0.000009 -0.000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.70137 -0.00001 0.00000 -0.00108 -0.00134 1.70003 Y1 -1.71785 0.00002 0.00000 0.00059 0.00058 -1.71727 Z1 0.00004 0.00000 0.00000 0.00013 0.00014 0.00018 X2 1.02148 0.00002 0.00000 -0.00117 -0.00150 1.01998 Y2 -2.70647 0.00003 0.00000 0.00084 0.00087 -2.70560 Z2 1.68215 -0.00002 0.00000 0.00012 0.00012 1.68227 X3 1.02140 0.00002 0.00000 -0.00095 -0.00125 1.02015 Y3 -2.70653 0.00003 0.00000 0.00077 0.00081 -2.70573 Z3 -1.68201 0.00002 0.00000 0.00009 0.00010 -1.68191 X4 3.76737 -0.00002 0.00000 -0.00115 -0.00142 3.76595 Y4 -1.73319 0.00003 0.00000 0.00073 0.00061 -1.73258 Z4 -0.00001 0.00000 0.00000 0.00026 0.00029 0.00028 X5 1.70230 -0.00001 0.00000 0.00028 0.00027 1.70257 Y5 3.13626 -0.00002 0.00000 -0.00052 -0.00052 3.13574 Z5 2.80285 -0.00004 0.00000 -0.00050 -0.00049 2.80236 X6 3.76838 -0.00004 0.00000 0.00020 0.00018 3.76857 Y6 3.14396 0.00000 0.00000 0.00512 0.00500 3.14897 Z6 2.81557 -0.00002 0.00000 -0.00501 -0.00498 2.81058 X7 1.02267 -0.00001 0.00000 -0.00516 -0.00506 1.01761 Y7 5.08730 -0.00003 0.00000 -0.00255 -0.00251 5.08479 Z7 2.81917 -0.00001 0.00000 0.00367 0.00367 2.82284 X8 1.02258 0.00001 0.00000 0.00656 0.00647 1.02905 Y8 2.17270 0.00000 0.00000 -0.00499 -0.00496 2.16774 Z8 4.49938 -0.00004 0.00000 -0.00064 -0.00064 4.49874 X9 -2.87673 0.00007 0.00000 0.00023 0.00015 -2.87657 Y9 1.51793 -0.00001 0.00000 0.00065 0.00090 1.51883 Z9 -0.00004 0.00000 0.00000 -0.00013 -0.00016 -0.00020 X10 -3.58274 0.00002 0.00000 0.00020 0.00022 -3.58252 Y10 3.45965 -0.00004 0.00000 0.00052 0.00082 3.46047 Z10 0.00003 0.00000 0.00000 -0.00028 -0.00032 -0.00029 X11 -3.58040 0.00003 0.00000 0.00056 0.00044 -3.57996 Y11 0.54649 0.00000 0.00000 0.00042 0.00071 0.54720 Z11 -1.68227 0.00002 0.00000 -0.00004 -0.00008 -1.68234 X12 -3.58043 0.00003 0.00000 0.00043 0.00027 -3.58016 Y12 0.54634 0.00000 0.00000 0.00064 0.00094 0.54728 Z12 1.68209 -0.00002 0.00000 -0.00015 -0.00019 1.68191 X13 1.70235 -0.00001 0.00000 0.00050 0.00053 1.70289 Y13 3.13623 -0.00003 0.00000 -0.00068 -0.00068 3.13555 Z13 -2.80285 0.00004 0.00000 0.00050 0.00051 -2.80234 X14 3.76844 -0.00004 0.00000 0.00041 0.00044 3.76888 Y14 3.14703 0.00000 0.00000 0.00188 0.00177 3.14880 Z14 -2.81376 0.00002 0.00000 0.00341 0.00343 -2.81032 X15 1.02558 0.00001 0.00000 0.00401 0.00400 1.02958 Y15 2.17058 0.00000 0.00000 -0.00317 -0.00314 2.16744 Z15 -4.49937 0.00004 0.00000 0.00064 0.00064 -4.49872 X16 1.01979 -0.00001 0.00000 -0.00202 -0.00187 1.01792 Y16 5.08622 -0.00003 0.00000 -0.00168 -0.00164 5.08459 Z16 -2.82098 0.00001 0.00000 -0.00206 -0.00205 -2.82304 X17 0.55618 -0.00005 0.00000 -0.00046 -0.00054 0.55565 Y17 1.51896 0.00005 0.00000 0.00036 0.00042 1.51938 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 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 Sun Oct 13 12:12:14 2013.