Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63965/Gau-15522.inp -scrdir=/home/scan-user-1/run/63965/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15523. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729195.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; ------------ P(CH3)4 Freq ------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.46021 0.63112 1.49716 H -0.8186 1.664 1.50504 H -0.82115 0.1221 2.39492 H 0.63311 0.63387 1.50465 C -0.46019 0.6311 -1.46925 H 0.63314 0.63564 -1.4757 H -0.81943 0.12088 -2.36701 H -0.82027 1.66339 -1.47818 C -0.46078 -1.93757 0.01397 H -0.82039 -2.46065 0.90422 H -0.8208 -2.46081 -0.87601 H 0.6325 -1.94571 0.01372 C -2.88335 -0.2252 0.01394 H -3.25694 0.80232 0.01414 H -3.25573 -0.73912 -0.87634 H -3.25575 -0.73947 0.904 P -1.06673 -0.2247 0.01396 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 -0.460213 0.631117 1.497163 2 1 0 -0.818603 1.664003 1.505040 3 1 0 -0.821145 0.122097 2.394923 4 1 0 0.633111 0.633865 1.504649 5 6 0 -0.460190 0.631100 -1.469253 6 1 0 0.633136 0.635639 -1.475699 7 1 0 -0.819427 0.120875 -2.367010 8 1 0 -0.820272 1.663388 -1.478177 9 6 0 -0.460776 -1.937569 0.013973 10 1 0 -0.820387 -2.460650 0.904220 11 1 0 -0.820800 -2.460814 -0.876010 12 1 0 0.632502 -1.945713 0.013721 13 6 0 -2.883353 -0.225200 0.013936 14 1 0 -3.256945 0.802318 0.014135 15 1 0 -3.255729 -0.739118 -0.876343 16 1 0 -3.255745 -0.739471 0.904003 17 15 0 -1.066735 -0.224701 0.013955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093325 0.000000 3 H 1.093319 1.780273 0.000000 4 H 1.093353 1.780072 1.780268 0.000000 5 C 2.966416 3.168875 3.914234 3.168502 0.000000 6 H 3.167545 3.471294 4.166578 2.980349 1.093354 7 H 3.914232 4.168215 4.761933 4.166866 1.093320 8 H 3.169838 2.983218 4.168511 3.474117 1.093324 9 C 2.966142 3.914415 3.168756 3.167172 2.966146 10 H 3.168648 4.168183 2.982076 3.471195 3.914337 11 H 3.914334 4.762722 4.167785 4.166345 3.168897 12 H 3.167756 4.166508 3.472614 2.979444 3.167515 13 C 2.967297 3.171068 3.168977 3.914810 2.967291 14 H 3.170235 2.985098 3.473323 4.169238 3.170425 15 H 3.914842 4.169599 4.167742 4.762067 3.169239 16 H 3.169440 3.475283 2.982016 4.167737 3.914835 17 P 1.816645 2.419113 2.418593 2.418425 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780269 0.000000 8 H 1.780076 1.780273 0.000000 9 C 3.168149 3.167791 3.914414 0.000000 10 H 4.166983 4.167159 4.762720 1.093377 0.000000 11 H 3.472978 2.981309 4.167931 1.093377 1.780230 12 H 2.980227 3.470845 4.166764 1.093308 1.780178 13 C 3.914812 3.169931 3.170090 2.966663 3.169491 14 H 4.168947 3.475012 2.984261 3.914785 4.168456 15 H 4.168028 2.982825 3.473570 3.168708 3.473466 16 H 4.762069 4.168377 4.168938 3.168508 2.982185 17 P 2.418432 2.418590 2.419108 1.816894 2.419241 11 12 13 14 15 11 H 0.000000 12 H 1.780179 0.000000 13 C 3.169243 3.914256 0.000000 14 H 4.168356 4.762297 1.093327 0.000000 15 H 2.982133 4.167304 1.093331 1.780162 0.000000 16 H 3.472812 4.167264 1.093330 1.780163 1.780346 17 P 2.419240 2.418530 1.816618 2.419047 2.418460 16 17 16 H 0.000000 17 P 2.418458 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): 3.3088063 3.3075705 3.3071152 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 262.6382181150 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) = -500.827002896 A.U. after 11 cycles Convg = 0.3380D-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 0.10536541D+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 6.04D-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 -0.11001 -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 5.135820 0.377522 0.377507 0.377477 -0.032249 -0.001800 2 H 0.377522 0.484018 -0.016361 -0.016385 -0.001786 -0.000138 3 H 0.377507 -0.016361 0.484080 -0.016371 0.001667 0.000006 4 H 0.377477 -0.016385 -0.016371 0.484107 -0.001797 0.000786 5 C -0.032249 -0.001786 0.001667 -0.001797 5.135820 0.377478 6 H -0.001800 -0.000138 0.000006 0.000786 0.377478 0.484105 7 H 0.001667 0.000006 -0.000029 0.000006 0.377507 -0.016371 8 H -0.001783 0.000784 0.000006 -0.000137 0.377521 -0.016385 9 C -0.032245 0.001666 -0.001789 -0.001803 -0.032245 -0.001798 10 H -0.001788 0.000006 0.000785 -0.000138 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001789 -0.000137 12 H -0.001798 0.000006 -0.000137 0.000788 -0.001798 0.000786 13 C -0.032191 -0.001781 -0.001793 0.001665 -0.032191 0.001665 14 H -0.001784 0.000779 -0.000137 0.000006 -0.001785 0.000006 15 H 0.001664 0.000005 0.000006 -0.000029 -0.001791 0.000006 16 H -0.001792 -0.000137 0.000784 0.000006 0.001664 -0.000029 17 P 0.345259 -0.021424 -0.021436 -0.021392 0.345259 -0.021393 7 8 9 10 11 12 1 C 0.001667 -0.001783 -0.032245 -0.001788 0.001666 -0.001798 2 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001789 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001803 -0.000138 0.000006 0.000788 5 C 0.377507 0.377521 -0.032245 0.001666 -0.001789 -0.001798 6 H -0.016371 -0.016385 -0.001798 0.000006 -0.000137 0.000786 7 H 0.484080 -0.016362 -0.001794 0.000006 0.000786 -0.000138 8 H -0.016362 0.484018 0.001666 -0.000029 0.000006 0.000006 9 C -0.001794 0.001666 5.135912 0.377498 0.377497 0.377485 10 H 0.000006 -0.000029 0.377498 0.484081 -0.016374 -0.016379 11 H 0.000786 0.000006 0.377497 -0.016374 0.484081 -0.016380 12 H -0.000138 0.000006 0.377485 -0.016379 -0.016380 0.484147 13 C -0.001788 -0.001787 -0.032229 -0.001787 -0.001787 0.001666 14 H -0.000137 0.000781 0.001664 0.000005 0.000006 -0.000029 15 H 0.000782 -0.000137 -0.001795 -0.000137 0.000784 0.000006 16 H 0.000005 0.000006 -0.001795 0.000783 -0.000137 0.000006 17 P -0.021436 -0.021422 0.345317 -0.021417 -0.021415 -0.021410 13 14 15 16 17 1 C -0.032191 -0.001784 0.001664 -0.001792 0.345259 2 H -0.001781 0.000779 0.000005 -0.000137 -0.021424 3 H -0.001793 -0.000137 0.000006 0.000784 -0.021436 4 H 0.001665 0.000006 -0.000029 0.000006 -0.021392 5 C -0.032191 -0.001785 -0.001791 0.001664 0.345259 6 H 0.001665 0.000006 0.000006 -0.000029 -0.021393 7 H -0.001788 -0.000137 0.000782 0.000005 -0.021436 8 H -0.001787 0.000781 -0.000137 0.000006 -0.021422 9 C -0.032229 0.001664 -0.001795 -0.001795 0.345317 10 H -0.001787 0.000005 -0.000137 0.000783 -0.021417 11 H -0.001787 0.000006 0.000784 -0.000137 -0.021415 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021410 13 C 5.135753 0.377504 0.377505 0.377504 0.345203 14 H 0.377504 0.484017 -0.016377 -0.016377 -0.021406 15 H 0.377505 -0.016377 0.484059 -0.016363 -0.021422 16 H 0.377504 -0.016377 -0.016363 0.484059 -0.021420 17 P 0.345203 -0.021406 -0.021422 -0.021420 13.149989 Mulliken atomic charges: 1 1 C -0.511150 2 H 0.193251 3 H 0.193211 4 H 0.193208 5 C -0.511150 6 H 0.193210 7 H 0.193211 8 H 0.193249 9 C -0.511212 10 H 0.193214 11 H 0.193213 12 H 0.193174 13 C -0.511132 14 H 0.193266 15 H 0.193235 16 H 0.193234 17 P 0.725969 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068520 5 C 0.068520 9 C 0.068389 13 C 0.068602 17 P 0.725969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269591 2 H 0.068906 3 H 0.068812 4 H 0.068744 5 C -0.269591 6 H 0.068751 7 H 0.068812 8 H 0.068898 9 C -0.269417 10 H 0.068778 11 H 0.068771 12 H 0.068695 13 C -0.269628 14 H 0.068879 15 H 0.068803 16 H 0.068796 17 P 1.252583 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063129 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063130 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063173 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063151 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.252583 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 815.3662 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1224 Y= -1.0799 Z= 0.0670 Tot= 5.2355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7946 YY= -31.0204 ZZ= -31.2618 XY= 1.1542 XZ= -0.0715 YZ= -0.0151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5644 YY= -1.6615 ZZ= -1.9029 XY= 1.1542 XZ= -0.0715 YZ= -0.0151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 91.8418 YYY= 19.4329 ZZZ= -1.3086 XYY= 34.2258 XXY= 5.8064 XXZ= -0.3584 XZZ= 34.4834 YZZ= 8.6625 YYZ= -0.4346 XYZ= 0.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.3365 YYYY= -243.0102 ZZZZ= -235.0936 XXXY= -20.7158 XXXZ= 1.2805 YYYX= -27.0868 YYYZ= 0.2710 ZZZX= 1.4367 ZZZY= 0.3672 XXYY= -121.6282 XXZZ= -120.3275 YYZZ= -80.6508 XXYZ= 0.0765 YYXZ= 0.4816 ZZXY= -3.9206 N-N= 2.626382181150D+02 E-N=-1.693492011139D+03 KE= 4.978515997417D+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 --- -16.6325 -0.0026 -0.0013 0.0011 4.1777 16.1823 Low frequencies --- 153.2983 183.0747 190.9495 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 -- 153.2798 183.0363 190.9099 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 0.01 0.02 -0.01 -0.02 0.01 0.00 2 1 0.22 0.08 -0.13 -0.02 0.01 -0.01 -0.29 -0.09 0.15 3 1 -0.21 0.15 0.00 0.05 0.01 0.00 0.24 -0.18 0.00 4 1 0.00 -0.23 0.13 0.01 0.05 -0.04 -0.02 0.30 -0.15 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 -0.28 -0.13 7 1 0.21 -0.15 0.00 -0.05 -0.01 0.00 -0.22 0.16 0.00 8 1 -0.22 -0.08 -0.13 0.02 -0.01 -0.01 0.27 0.08 0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 10 1 0.26 0.10 0.16 -0.30 -0.09 -0.16 0.25 0.10 0.18 11 1 -0.26 -0.10 0.16 0.30 0.09 -0.16 -0.25 -0.10 0.18 12 1 0.00 0.00 -0.31 0.00 0.00 0.39 0.00 0.00 -0.29 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 14 1 0.00 0.00 0.30 0.00 0.00 0.45 0.00 0.00 0.18 15 1 0.01 0.27 -0.16 -0.01 0.38 -0.21 0.02 0.18 -0.13 16 1 -0.01 -0.27 -0.16 0.01 -0.38 -0.21 -0.02 -0.18 -0.13 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 -- 193.1760 218.5606 220.5742 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 -0.30 -0.12 0.20 0.25 -0.07 0.12 -0.09 -0.12 0.21 3 1 0.34 -0.24 0.00 0.20 -0.14 0.00 -0.16 -0.24 0.00 4 1 0.01 0.33 -0.21 0.15 -0.21 -0.12 -0.08 -0.12 0.20 5 6 0.01 -0.01 0.00 -0.14 0.10 0.00 -0.08 -0.12 -0.10 6 1 0.01 0.35 0.22 -0.15 0.21 -0.12 -0.08 -0.12 -0.20 7 1 0.36 -0.25 0.00 -0.20 0.14 0.00 -0.16 -0.24 0.00 8 1 -0.32 -0.12 -0.21 -0.25 0.07 0.12 -0.09 -0.12 -0.21 9 6 -0.02 -0.01 0.00 0.00 0.00 0.17 0.17 0.06 0.00 10 1 -0.04 0.00 0.00 -0.05 0.14 0.23 0.26 0.00 0.00 11 1 -0.03 0.00 0.00 0.05 -0.14 0.23 0.26 0.00 0.00 12 1 -0.02 -0.03 0.01 0.00 0.00 0.25 0.17 0.25 0.00 13 6 0.00 0.02 0.00 0.00 0.00 -0.17 0.00 0.18 0.00 14 1 0.02 0.03 -0.01 0.00 0.00 -0.27 0.17 0.24 0.00 15 1 -0.01 0.03 0.00 0.15 -0.02 -0.23 -0.09 0.25 0.00 16 1 -0.01 0.04 0.00 -0.15 0.02 -0.23 -0.09 0.25 0.00 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 -- 267.7794 268.1480 270.8650 Red. masses -- 2.4718 2.4718 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 -0.04 0.11 -0.04 -0.09 -0.06 0.09 -0.11 2 1 -0.09 -0.12 0.06 0.24 0.01 -0.05 -0.16 0.06 -0.34 3 1 -0.16 -0.23 -0.14 0.25 0.02 -0.01 -0.03 0.26 0.00 4 1 -0.08 -0.11 0.07 0.11 -0.17 -0.32 -0.06 0.21 -0.08 5 6 0.08 0.12 -0.05 0.11 -0.03 0.09 -0.06 0.09 0.10 6 1 0.08 0.12 0.05 0.12 -0.16 0.33 -0.06 0.21 0.08 7 1 0.15 0.22 -0.14 0.26 0.04 0.00 -0.03 0.26 0.00 8 1 0.07 0.12 0.06 0.25 0.01 0.05 -0.16 0.06 0.34 9 6 0.00 0.00 0.15 0.13 0.08 0.01 0.08 -0.12 0.00 10 1 -0.08 0.23 0.26 0.26 0.00 0.01 0.10 -0.14 0.00 11 1 0.06 -0.23 0.26 0.27 -0.02 0.01 0.11 -0.14 0.00 12 1 0.00 -0.01 0.26 0.13 0.36 0.01 0.08 -0.05 0.00 13 6 0.00 0.00 0.15 -0.14 0.01 0.01 0.02 0.15 0.00 14 1 0.00 0.00 0.26 -0.11 0.03 0.01 0.28 0.25 0.00 15 1 -0.23 0.00 0.25 -0.16 0.02 0.01 -0.12 0.25 0.00 16 1 0.24 0.00 0.25 -0.14 0.02 0.01 -0.12 0.25 0.00 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 -- 613.6837 753.3109 754.3823 Red. masses -- 3.9137 3.5659 3.5758 Frc consts -- 0.8684 1.1923 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 0.12 0.21 0.06 0.03 0.14 0.00 0.07 0.11 2 1 0.08 0.12 0.20 -0.03 0.00 -0.10 0.16 0.12 0.18 3 1 0.08 0.11 0.21 0.09 0.22 0.26 0.16 0.10 0.20 4 1 0.09 0.12 0.20 0.06 0.17 0.14 0.00 -0.08 -0.13 5 6 0.09 0.12 -0.21 0.06 0.03 -0.14 -0.01 0.05 -0.09 6 1 0.09 0.12 -0.20 0.06 0.17 -0.13 -0.01 -0.09 0.16 7 1 0.08 0.11 -0.21 0.09 0.22 -0.26 0.16 0.09 -0.19 8 1 0.08 0.12 -0.20 -0.03 0.00 0.10 0.15 0.11 -0.15 9 6 0.09 -0.24 0.00 -0.12 0.28 0.00 -0.01 -0.11 0.00 10 1 0.08 -0.23 0.00 -0.06 0.26 0.01 0.15 -0.19 0.02 11 1 0.08 -0.23 0.00 -0.06 0.26 -0.01 0.16 -0.21 -0.01 12 1 0.09 -0.23 0.00 -0.12 0.40 0.00 -0.01 0.18 0.00 13 6 -0.26 0.00 0.00 0.00 -0.05 0.00 0.32 0.00 0.00 14 1 -0.25 0.00 0.00 0.27 0.05 0.00 0.34 0.00 0.00 15 1 -0.25 0.00 0.00 -0.15 0.08 -0.02 0.32 0.00 0.00 16 1 -0.25 0.00 0.00 -0.15 0.08 0.02 0.34 0.00 0.00 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 -- 754.4058 820.3307 820.6554 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 0.10 0.14 0.19 0.00 0.06 -0.03 0.06 0.00 -0.02 2 1 0.08 0.13 0.30 0.09 0.08 0.37 -0.18 -0.08 -0.05 3 1 0.01 0.03 0.10 -0.09 -0.28 -0.26 -0.21 -0.09 -0.18 4 1 0.10 0.14 0.32 0.00 -0.14 0.09 0.05 0.17 0.36 5 6 -0.10 -0.15 0.21 0.00 -0.06 -0.03 -0.06 0.00 -0.02 6 1 -0.10 -0.13 0.31 0.00 0.14 0.09 -0.05 -0.17 0.36 7 1 -0.03 -0.04 0.12 0.09 0.28 -0.26 0.21 0.09 -0.18 8 1 -0.09 -0.14 0.31 -0.09 -0.08 0.37 0.18 0.08 -0.05 9 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.03 10 1 -0.08 0.26 0.07 0.09 -0.36 -0.11 -0.04 0.13 0.04 11 1 0.06 -0.24 0.07 -0.09 0.36 -0.11 0.04 -0.13 0.04 12 1 0.00 -0.01 0.10 0.00 0.00 -0.17 0.00 0.00 0.07 13 6 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.08 14 1 -0.02 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.18 15 1 -0.27 -0.02 0.06 0.00 0.01 0.00 0.39 0.03 -0.12 16 1 0.24 0.02 0.06 0.00 -0.01 0.00 -0.39 -0.03 -0.12 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 -- 821.6021 970.9385 971.4224 Red. masses -- 1.1707 1.3003 1.3011 Frc consts -- 0.4656 0.7222 0.7234 IR Inten -- 0.0030 0.0026 0.0038 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 -0.14 -0.08 -0.17 0.02 -0.03 -0.22 0.19 0.13 0.24 3 1 -0.08 0.05 0.00 0.15 0.22 0.27 0.12 -0.08 0.00 4 1 0.03 0.16 0.17 -0.03 0.01 -0.22 -0.06 -0.22 -0.25 5 6 0.04 -0.03 0.00 -0.04 -0.05 -0.05 0.07 -0.05 0.00 6 1 0.03 0.16 -0.17 -0.04 0.01 0.22 0.06 0.22 -0.24 7 1 -0.08 0.06 0.00 0.15 0.21 -0.27 -0.11 0.08 0.00 8 1 -0.14 -0.08 0.17 0.02 -0.03 0.22 -0.19 -0.13 0.25 9 6 -0.07 -0.03 0.00 0.08 0.03 0.00 0.00 0.00 -0.08 10 1 0.23 -0.16 0.03 -0.17 0.13 -0.04 -0.08 0.31 0.08 11 1 0.22 -0.16 -0.04 -0.17 0.14 0.03 0.07 -0.31 0.08 12 1 -0.06 0.46 0.00 0.07 -0.37 0.00 0.00 0.00 0.14 13 6 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.08 14 1 -0.45 -0.10 0.00 -0.38 -0.06 0.00 0.00 0.00 -0.14 15 1 0.23 -0.16 0.04 0.19 -0.12 0.04 0.33 0.03 -0.08 16 1 0.23 -0.16 -0.03 0.19 -0.12 -0.03 -0.32 -0.04 -0.08 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 -- 1012.9661 1012.9707 1013.4374 Red. masses -- 1.5946 1.5952 1.5942 Frc consts -- 0.9640 0.9644 0.9647 IR Inten -- 77.7220 77.6618 77.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.04 0.00 -0.02 0.05 -0.05 0.08 -0.02 2 1 -0.15 -0.05 0.10 0.01 -0.01 -0.10 0.19 0.15 0.37 3 1 -0.22 -0.14 -0.25 0.08 0.15 0.17 0.07 -0.19 -0.12 4 1 0.07 0.11 0.37 0.00 0.07 -0.04 -0.04 -0.25 -0.11 5 6 0.08 0.02 0.02 0.03 0.03 0.06 -0.05 0.08 0.02 6 1 0.07 0.13 -0.32 0.03 -0.02 -0.19 -0.04 -0.25 0.11 7 1 -0.17 -0.07 0.16 -0.16 -0.19 0.26 0.07 -0.20 0.12 8 1 -0.13 -0.05 -0.05 -0.08 -0.01 -0.13 0.19 0.15 -0.37 9 6 0.09 0.04 -0.02 0.02 0.01 0.10 -0.02 0.03 0.00 10 1 -0.24 0.23 -0.03 0.02 -0.34 -0.11 0.00 0.03 0.01 11 1 -0.21 0.07 0.08 -0.12 0.41 -0.09 0.00 0.04 -0.01 12 1 0.08 -0.42 0.04 0.02 -0.09 -0.20 -0.02 0.10 0.00 13 6 0.03 0.04 -0.02 0.01 0.01 0.10 -0.01 0.09 0.00 14 1 -0.13 -0.02 0.04 -0.03 0.00 -0.19 -0.42 -0.06 0.00 15 1 0.06 -0.08 0.04 0.40 0.04 -0.09 0.18 -0.15 0.05 16 1 0.22 -0.06 0.00 -0.34 -0.07 -0.10 0.18 -0.15 -0.05 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 -- 1359.3990 1360.1783 1361.1452 Red. masses -- 1.2073 1.2065 1.2068 Frc consts -- 1.3145 1.3152 1.3173 IR Inten -- 20.9434 20.8914 20.9340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 -0.03 -0.04 -0.08 0.02 0.02 0.03 2 1 0.13 0.02 0.21 0.19 0.04 0.35 -0.09 -0.02 -0.12 3 1 0.11 0.17 0.13 0.20 0.28 0.21 -0.09 -0.09 -0.08 4 1 -0.02 0.14 0.20 -0.03 0.19 0.35 0.01 -0.08 -0.13 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 0.11 0.17 -0.13 -0.20 -0.28 0.21 -0.09 -0.09 0.08 8 1 0.13 0.02 -0.21 -0.19 -0.04 0.36 -0.09 -0.02 0.12 9 6 0.03 -0.10 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 10 1 -0.22 0.37 0.16 0.01 0.00 0.00 -0.11 0.16 0.06 11 1 -0.22 0.37 -0.16 -0.01 0.00 0.00 -0.11 0.16 -0.06 12 1 0.03 0.45 0.00 0.00 0.00 0.02 0.02 0.20 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 14 1 0.03 0.01 0.00 0.00 0.00 0.02 -0.45 -0.19 0.00 15 1 0.03 0.01 -0.02 0.00 -0.01 0.00 -0.45 0.09 0.17 16 1 0.03 0.01 0.02 0.00 0.01 0.00 -0.45 0.09 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.6042 1452.9009 1453.4003 Red. masses -- 1.1841 1.0493 1.0493 Frc consts -- 1.3453 1.3051 1.3059 IR Inten -- 0.0027 0.0155 0.0051 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 0.14 0.03 0.25 -0.05 -0.03 0.16 -0.37 -0.11 0.09 3 1 0.14 0.20 0.15 -0.20 0.15 0.00 0.12 0.16 0.11 4 1 -0.02 0.14 0.25 0.01 0.05 -0.16 0.01 -0.39 0.10 5 6 -0.02 -0.03 0.05 0.02 -0.01 0.00 -0.02 -0.02 -0.02 6 1 -0.02 0.14 -0.25 0.01 0.04 0.15 -0.01 0.39 0.10 7 1 0.14 0.20 -0.15 -0.20 0.15 0.00 -0.12 -0.16 0.11 8 1 0.14 0.03 -0.25 -0.05 -0.03 -0.16 0.37 0.11 0.09 9 6 -0.02 0.06 0.00 -0.04 -0.01 0.00 0.00 0.00 0.02 10 1 0.14 -0.23 -0.10 0.26 0.20 0.24 -0.18 0.06 -0.02 11 1 0.14 -0.23 0.10 0.26 0.20 -0.24 0.18 -0.06 -0.02 12 1 -0.02 -0.28 0.00 -0.03 -0.23 0.00 0.00 0.00 -0.29 13 6 0.07 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.02 14 1 -0.27 -0.12 0.00 0.21 0.10 0.00 0.00 0.00 -0.24 15 1 -0.27 0.05 0.10 -0.10 -0.31 0.23 -0.09 0.12 -0.02 16 1 -0.27 0.05 -0.10 -0.10 -0.31 -0.23 0.09 -0.12 -0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.9068 1460.6573 1461.6371 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 -0.03 0.02 0.00 -0.01 -0.02 0.02 0.02 -0.02 0.00 2 1 0.08 0.05 -0.23 0.29 0.09 -0.07 -0.05 -0.04 0.23 3 1 0.29 -0.21 -0.01 -0.09 -0.13 -0.09 -0.30 0.20 0.00 4 1 -0.02 -0.06 0.22 -0.01 0.31 -0.07 0.02 0.09 -0.24 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 0.08 -0.02 -0.09 -0.24 7 1 -0.29 0.21 -0.01 -0.10 -0.13 0.09 0.30 -0.20 0.00 8 1 -0.08 -0.05 -0.23 0.29 0.09 0.07 0.05 0.04 0.23 9 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 0.03 10 1 -0.23 0.07 -0.03 -0.21 -0.17 -0.19 -0.22 0.07 -0.03 11 1 0.23 -0.07 -0.03 -0.21 -0.16 0.19 0.22 -0.07 -0.03 12 1 0.00 0.00 -0.36 0.02 0.19 0.00 0.00 0.00 -0.35 13 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 -0.03 14 1 0.00 0.00 0.38 0.18 0.09 0.00 0.00 0.00 0.36 15 1 0.15 -0.20 0.03 -0.09 -0.26 0.20 0.15 -0.19 0.03 16 1 -0.15 0.20 0.03 -0.09 -0.27 -0.20 -0.15 0.19 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.2106 1480.3151 1481.1109 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3440 1.3441 1.3456 IR Inten -- 25.7757 25.5146 25.7440 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 -0.23 -0.07 0.04 -0.25 -0.07 -0.04 -0.18 -0.08 0.30 3 1 0.07 0.09 0.06 0.24 0.04 0.10 -0.29 0.29 0.04 4 1 0.01 -0.24 0.04 0.00 -0.33 0.19 0.02 -0.05 -0.24 5 6 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.03 -0.01 0.01 6 1 -0.01 0.23 0.04 0.00 -0.33 -0.19 0.02 -0.05 0.24 7 1 -0.06 -0.09 0.06 0.24 0.04 -0.10 -0.29 0.29 -0.04 8 1 0.22 0.07 0.04 -0.25 -0.07 0.04 -0.18 -0.08 -0.30 9 6 0.00 0.00 -0.03 0.02 0.00 0.00 0.02 0.01 0.00 10 1 0.28 -0.10 0.03 -0.14 -0.09 -0.11 -0.20 -0.18 -0.20 11 1 -0.28 0.10 0.03 -0.13 -0.09 0.11 -0.20 -0.18 0.20 12 1 0.00 0.00 0.43 0.01 0.14 0.00 0.02 0.19 0.00 13 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.44 0.21 0.10 0.00 -0.03 -0.01 0.00 15 1 0.19 -0.24 0.03 -0.10 -0.28 0.22 0.04 0.06 -0.05 16 1 -0.19 0.23 0.03 -0.10 -0.29 -0.22 0.04 0.06 0.05 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 3063.9893 3064.2608 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7143 5.7151 IR Inten -- 4.8113 4.8667 4.8639 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 0.01 -0.04 0.00 0.09 -0.25 0.00 0.14 -0.39 0.00 3 1 0.02 0.02 -0.04 0.09 0.13 -0.22 0.14 0.19 -0.33 4 1 -0.05 0.00 0.00 -0.26 0.00 0.00 -0.41 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 -0.25 0.00 0.00 0.41 0.00 0.00 7 1 0.02 0.02 0.04 0.09 0.13 0.21 -0.14 -0.19 -0.33 8 1 0.01 -0.04 0.00 0.09 -0.24 0.00 -0.14 0.39 0.00 9 6 -0.01 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.17 -0.23 0.41 -0.06 -0.08 0.15 0.00 0.00 0.00 11 1 -0.17 -0.23 -0.41 -0.06 -0.08 -0.15 0.00 0.00 0.01 12 1 0.49 0.01 0.00 0.19 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.26 0.00 -0.13 0.38 0.00 0.00 0.00 0.00 15 1 0.09 0.14 0.24 -0.13 -0.19 -0.33 0.00 0.00 0.01 16 1 0.09 0.14 -0.24 -0.13 -0.19 0.33 0.00 0.00 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 -- 3066.0888 3156.8757 3157.3244 Red. masses -- 1.0333 1.1056 1.1058 Frc consts -- 5.7232 6.4915 6.4945 IR Inten -- 0.0689 0.0256 0.0534 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 -0.10 0.29 0.00 -0.07 0.20 0.00 0.07 -0.18 0.00 3 1 -0.10 -0.15 0.25 0.01 0.00 -0.01 -0.12 -0.17 0.30 4 1 0.31 0.00 0.00 -0.21 0.00 0.00 -0.17 0.01 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 -0.15 -0.25 -0.01 0.00 -0.01 -0.12 -0.17 -0.30 8 1 -0.10 0.29 0.00 0.07 -0.20 0.00 0.07 -0.17 0.00 9 6 -0.01 0.02 0.00 0.00 0.00 0.07 -0.06 -0.02 0.00 10 1 -0.08 -0.11 0.19 0.17 0.24 -0.40 0.08 0.12 -0.22 11 1 -0.08 -0.11 -0.19 -0.17 -0.24 -0.40 0.08 0.12 0.22 12 1 0.23 0.00 0.00 0.00 0.00 0.01 0.52 0.00 0.00 13 6 0.02 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 14 1 -0.10 0.28 0.00 0.00 0.00 -0.01 -0.12 0.33 0.00 15 1 -0.10 -0.14 -0.24 0.14 0.20 0.33 0.06 0.08 0.15 16 1 -0.10 -0.14 0.24 -0.14 -0.20 0.33 0.06 0.08 -0.15 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 -- 3157.5332 3157.5428 3157.9471 Red. masses -- 1.1040 1.1038 1.1038 Frc consts -- 6.4849 6.4840 6.4856 IR Inten -- 0.0089 0.0279 0.0803 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.01 0.01 -0.02 0.00 0.04 0.02 -0.03 2 1 -0.18 0.53 0.00 -0.06 0.17 0.00 0.04 -0.08 -0.01 3 1 0.06 0.06 -0.12 0.02 0.02 -0.04 -0.14 -0.20 0.35 4 1 -0.41 -0.01 0.00 -0.13 0.00 0.00 -0.34 0.00 -0.01 5 6 -0.03 0.04 0.01 0.03 -0.04 -0.01 -0.04 -0.02 -0.03 6 1 0.30 0.01 0.00 -0.30 -0.01 0.00 0.34 0.00 -0.01 7 1 -0.04 -0.05 -0.09 0.04 0.05 0.09 0.14 0.20 0.35 8 1 0.13 -0.39 0.00 -0.13 0.39 0.00 -0.03 0.08 -0.01 9 6 -0.01 0.00 -0.04 -0.05 -0.02 0.01 0.00 0.00 0.03 10 1 -0.08 -0.11 0.18 0.09 0.14 -0.24 0.07 0.10 -0.17 11 1 0.11 0.16 0.27 0.05 0.07 0.13 -0.07 -0.11 -0.18 12 1 0.11 0.00 -0.01 0.45 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 0.06 0.00 0.00 0.00 0.05 14 1 0.04 -0.11 0.00 0.17 -0.46 0.00 0.00 0.00 0.01 15 1 -0.05 -0.07 -0.13 -0.08 -0.10 -0.18 -0.13 -0.18 -0.30 16 1 0.01 0.02 -0.03 -0.09 -0.12 0.22 0.13 0.18 -0.31 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 3159.5000 3159.7521 Red. masses -- 1.1045 1.1045 1.1045 Frc consts -- 6.4960 6.4964 6.4974 IR Inten -- 3.6793 3.5990 3.6683 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 0.11 -0.33 0.00 -0.06 0.14 0.00 0.10 -0.28 -0.01 3 1 0.04 0.07 -0.11 0.12 0.17 -0.30 -0.14 -0.19 0.34 4 1 0.49 0.00 0.00 0.19 0.00 0.00 -0.13 0.01 -0.01 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 -0.19 0.00 0.00 -0.13 0.01 0.01 7 1 0.04 0.07 0.12 -0.12 -0.17 -0.30 -0.14 -0.19 -0.34 8 1 0.11 -0.33 0.00 0.06 -0.15 0.00 0.10 -0.28 0.01 9 6 -0.04 -0.01 0.00 0.00 0.00 0.05 0.03 0.01 0.00 10 1 0.05 0.07 -0.13 0.12 0.17 -0.28 -0.04 -0.06 0.11 11 1 0.05 0.08 0.14 -0.12 -0.17 -0.28 -0.04 -0.06 -0.11 12 1 0.34 0.00 0.00 0.00 0.00 0.01 -0.24 0.00 0.00 13 6 0.00 0.03 0.00 0.00 0.00 0.06 0.00 0.06 0.00 14 1 0.08 -0.21 0.00 0.00 0.00 0.01 0.17 -0.46 0.00 15 1 -0.03 -0.04 -0.08 -0.15 -0.20 -0.34 -0.08 -0.11 -0.20 16 1 -0.04 -0.05 0.09 0.14 0.20 -0.34 -0.09 -0.11 0.21 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 -- 545.43573 545.63953 545.71464 X 0.96968 -0.00122 -0.24437 Y 0.24436 -0.00683 0.96966 Z 0.00285 0.99998 0.00633 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 400771.6 (Joules/Mol) 95.78672 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.54 263.35 274.68 277.94 314.46 (Kelvin) 317.36 385.27 385.80 389.71 882.95 1083.84 1085.39 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 2091.12 2091.85 2101.56 2102.97 2129.69 2129.84 2130.99 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= -500.705957 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 20.491 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 0.210410D-55 -55.676934 -128.200879 Total V=0 0.342875D+15 14.535136 33.468387 Vib (Bot) 0.426983D-68 -68.369590 -157.426798 Vib (Bot) 1 0.132160D+01 0.121101 0.278845 Vib (Bot) 2 0.109617D+01 0.039878 0.091821 Vib (Bot) 3 0.104800D+01 0.020362 0.046886 Vib (Bot) 4 0.103485D+01 0.014876 0.034253 Vib (Bot) 5 0.905574D+00 -0.043076 -0.099187 Vib (Bot) 6 0.896552D+00 -0.047425 -0.109199 Vib (Bot) 7 0.722533D+00 -0.141142 -0.324992 Vib (Bot) 8 0.721406D+00 -0.141820 -0.326554 Vib (Bot) 9 0.713183D+00 -0.146799 -0.338018 Vib (Bot) 10 0.239887D+00 -0.619994 -1.427588 Vib (V=0) 0.695793D+02 1.842480 4.242468 Vib (V=0) 1 0.191302D+01 0.281720 0.648685 Vib (V=0) 2 0.170482D+01 0.231678 0.533458 Vib (V=0) 3 0.166117D+01 0.220413 0.507520 Vib (V=0) 4 0.164931D+01 0.217302 0.500355 Vib (V=0) 5 0.153444D+01 0.185950 0.428165 Vib (V=0) 6 0.152655D+01 0.183711 0.423010 Vib (V=0) 7 0.137867D+01 0.139459 0.321117 Vib (V=0) 8 0.137774D+01 0.139167 0.320444 Vib (V=0) 9 0.137099D+01 0.137035 0.315536 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 -0.000013326 -0.000024856 -0.000041014 2 1 -0.000015171 -0.000035367 -0.000007045 3 1 0.000014864 -0.000005697 -0.000035890 4 1 -0.000035509 0.000007746 -0.000024610 5 6 -0.000010614 -0.000026873 0.000040195 6 1 -0.000036180 0.000003914 0.000022478 7 1 0.000011444 -0.000002793 0.000036487 8 1 -0.000011832 -0.000033860 0.000009140 9 6 -0.000012402 0.000019846 0.000001478 10 1 0.000017442 0.000031644 -0.000020398 11 1 0.000017497 0.000031583 0.000020138 12 1 -0.000022019 0.000029834 0.000000064 13 6 0.000066561 -0.000002723 -0.000001598 14 1 0.000017221 -0.000037297 -0.000000039 15 1 0.000032125 -0.000001639 0.000020323 16 1 0.000032005 -0.000001915 -0.000019911 17 15 -0.000052106 0.000048454 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066561 RMS 0.000025826 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 0.86511 Angle between quadratic step and forces= 74.17 degrees. Linear search not attempted -- first point. TrRot= -0.000049 -0.000097 0.000015 -0.000040 -0.000007 -0.000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.86968 -0.00001 0.00000 0.00047 0.00049 -0.86918 Y1 1.19264 -0.00002 0.00000 -0.00064 -0.00067 1.19197 Z1 2.82923 -0.00004 0.00000 -0.00052 -0.00051 2.82872 X2 -1.54694 -0.00002 0.00000 -0.00708 -0.00690 -1.55384 Y2 3.14451 -0.00004 0.00000 -0.00340 -0.00337 3.14114 Z2 2.84411 -0.00001 0.00000 0.00508 0.00509 2.84920 X3 -1.55174 0.00001 0.00000 0.00896 0.00890 -1.54284 Y3 0.23073 -0.00001 0.00000 -0.00668 -0.00665 0.22408 Z3 4.52575 -0.00004 0.00000 -0.00064 -0.00063 4.52511 X4 1.19641 -0.00004 0.00000 0.00040 0.00043 1.19683 Y4 1.19783 0.00001 0.00000 0.00723 0.00704 1.20487 Z4 2.84337 -0.00002 0.00000 -0.00648 -0.00645 2.83692 X5 -0.86963 -0.00001 0.00000 0.00066 0.00072 -0.86891 Y5 1.19261 -0.00003 0.00000 -0.00079 -0.00082 1.19179 Z5 -2.77649 0.00004 0.00000 0.00051 0.00051 -2.77597 X6 1.19645 -0.00004 0.00000 0.00057 0.00064 1.19709 Y6 1.20118 0.00000 0.00000 0.00371 0.00352 1.20470 Z6 -2.78867 0.00002 0.00000 0.00467 0.00469 -2.78397 X7 -1.54849 0.00001 0.00000 0.00610 0.00611 -1.54239 Y7 0.22842 0.00000 0.00000 -0.00465 -0.00463 0.22379 Z7 -4.47300 0.00004 0.00000 0.00064 0.00064 -4.47236 X8 -1.55009 -0.00001 0.00000 -0.00370 -0.00348 -1.55357 Y8 3.14335 -0.00003 0.00000 -0.00243 -0.00241 3.14094 Z8 -2.79335 0.00001 0.00000 -0.00331 -0.00331 -2.79666 X9 -0.87074 -0.00001 0.00000 -0.00142 -0.00176 -0.87250 Y9 -3.66147 0.00002 0.00000 0.00047 0.00044 -3.66103 Z9 0.02641 0.00000 0.00000 0.00012 0.00013 0.02653 X10 -1.55031 0.00002 0.00000 -0.00195 -0.00238 -1.55269 Y10 -4.64995 0.00003 0.00000 0.00067 0.00070 -4.64926 Z10 1.70873 -0.00002 0.00000 -0.00010 -0.00010 1.70863 X11 -1.55109 0.00002 0.00000 -0.00106 -0.00147 -1.55255 Y11 -4.65026 0.00003 0.00000 0.00085 0.00088 -4.64938 Z11 -1.65542 0.00002 0.00000 -0.00013 -0.00013 -1.65555 X12 1.19526 -0.00002 0.00000 -0.00149 -0.00183 1.19342 Y12 -3.67686 0.00003 0.00000 0.00039 0.00019 -3.67667 Z12 0.02593 0.00000 0.00000 0.00066 0.00069 0.02662 X13 -5.44875 0.00007 0.00000 0.00023 0.00015 -5.44860 Y13 -0.42557 0.00000 0.00000 0.00100 0.00133 -0.42423 Z13 0.02634 0.00000 0.00000 -0.00011 -0.00013 0.02620 X14 -6.15473 0.00002 0.00000 0.00040 0.00048 -6.15426 Y14 1.51616 -0.00004 0.00000 0.00095 0.00134 1.51750 Z14 0.02671 0.00000 0.00000 -0.00056 -0.00059 0.02612 X15 -6.15244 0.00003 0.00000 0.00044 0.00029 -6.15214 Y15 -1.39673 0.00000 0.00000 0.00058 0.00097 -1.39576 Z15 -1.65605 0.00002 0.00000 0.00014 0.00011 -1.65594 X16 -6.15247 0.00003 0.00000 0.00033 0.00016 -6.15231 Y16 -1.39740 0.00000 0.00000 0.00132 0.00171 -1.39569 Z16 1.70832 -0.00002 0.00000 0.00002 -0.00001 1.70831 X17 -2.01584 -0.00005 0.00000 -0.00046 -0.00054 -2.01638 Y17 -0.42462 0.00005 0.00000 0.00036 0.00042 -0.42420 Z17 0.02637 0.00000 0.00000 0.00000 0.00000 0.02637 Item Value Threshold Converged? 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WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 9 minutes 57.6 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:38:09 2012.