Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10804. 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: EM64W-G09RevD.01 13-Apr-2013 09-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Bo at Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptmization_freq .chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97964 1.20404 0.25698 H -1.30583 2.12298 -0.19786 H -0.82496 1.27609 1.31757 C -1.41247 -0.00305 -0.27764 H -1.80486 -0.00367 -1.27939 C -0.97431 -1.20828 0.2564 H -0.82039 -1.27976 1.31713 H -1.29551 -2.12853 -0.19936 C 0.97423 1.20829 -0.25719 H 1.29567 2.12874 0.19799 H 0.8204 1.27949 -1.31803 C 1.41225 0.00318 0.27778 H 1.80338 0.00449 1.28002 C 0.97997 -1.20418 -0.25641 H 0.8265 -1.27697 -1.31709 H 1.30541 -2.12289 0.19946 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 -0.979635 1.204041 0.256983 2 1 0 -1.305830 2.122985 -0.197858 3 1 0 -0.824955 1.276085 1.317573 4 6 0 -1.412466 -0.003053 -0.277643 5 1 0 -1.804860 -0.003665 -1.279390 6 6 0 -0.974310 -1.208276 0.256401 7 1 0 -0.820385 -1.279755 1.317132 8 1 0 -1.295507 -2.128527 -0.199355 9 6 0 0.974228 1.208288 -0.257191 10 1 0 1.295668 2.128739 0.197985 11 1 0 0.820401 1.279492 -1.318032 12 6 0 1.412245 0.003179 0.277783 13 1 0 1.803385 0.004487 1.280018 14 6 0 0.979968 -1.204176 -0.256407 15 1 0 0.826500 -1.276972 -1.317088 16 1 0 1.305406 -2.122890 0.199460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074229 1.801391 0.000000 4 C 1.389331 2.130205 2.127458 0.000000 5 H 2.121318 2.437495 3.056499 1.075858 0.000000 6 C 2.412322 3.378395 2.705631 1.389153 2.121215 7 H 2.705276 3.756260 2.555845 2.126931 3.056063 8 H 3.378465 4.251525 3.756844 2.130129 2.437407 9 C 2.020390 2.457408 2.391974 2.676579 3.199539 10 H 2.456736 2.631448 2.545101 3.479188 4.042655 11 H 2.393010 2.546985 3.107028 2.777234 2.922325 12 C 2.676489 3.479618 2.776062 2.878807 3.574157 13 H 3.198551 4.042198 2.920024 3.573242 4.423806 14 C 3.146922 4.037115 3.447732 2.677104 3.200466 15 H 3.448949 4.166439 4.023288 2.777821 2.923489 16 H 4.036482 5.000387 4.164331 3.479679 4.043744 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.075985 1.801635 0.000000 9 C 3.146483 3.448114 4.036010 0.000000 10 H 4.036320 4.165093 4.999638 1.075983 0.000000 11 H 3.448016 4.023185 4.164505 1.074298 1.801501 12 C 2.676513 2.776834 3.479045 1.389369 2.130249 13 H 3.199089 2.921442 4.042453 2.121238 2.437419 14 C 2.020443 2.392281 2.456719 2.412471 3.378529 15 H 2.392385 3.106663 2.545071 2.705868 3.756918 16 H 2.457003 2.545399 2.631318 3.378603 4.251640 11 12 13 14 15 11 H 0.000000 12 C 2.127412 0.000000 13 H 3.056429 1.075856 0.000000 14 C 2.705756 1.389218 2.121198 0.000000 15 H 2.556472 2.127321 3.056370 1.074195 0.000000 16 H 3.756889 2.130192 2.437483 1.075993 1.801345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979635 -1.204041 0.256983 2 1 0 1.305830 -2.122985 -0.197858 3 1 0 0.824955 -1.276086 1.317573 4 6 0 1.412466 0.003053 -0.277643 5 1 0 1.804860 0.003665 -1.279390 6 6 0 0.974310 1.208275 0.256401 7 1 0 0.820386 1.279755 1.317132 8 1 0 1.295507 2.128527 -0.199355 9 6 0 -0.974228 -1.208288 -0.257191 10 1 0 -1.295668 -2.128739 0.197985 11 1 0 -0.820402 -1.279492 -1.318032 12 6 0 -1.412245 -0.003179 0.277783 13 1 0 -1.803385 -0.004487 1.280018 14 6 0 -0.979968 1.204176 -0.256407 15 1 0 -0.826500 1.276973 -1.317088 16 1 0 -1.305406 2.122890 0.199460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904940 4.0340552 2.4717466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7614631333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322266 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-10 5.65D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-11 2.15D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D-12 3.70D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-14 7.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.41D-16 Solved reduced A of dimension 31 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=1111111111111111 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33712 -0.28103 Alpha virt. eigenvalues -- 0.14416 0.20678 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88001 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93604 0.97943 0.98262 1.06963 1.07133 Alpha virt. eigenvalues -- 1.07489 1.09165 1.12131 1.14693 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45978 1.48850 1.61266 1.62749 1.67680 Alpha virt. eigenvalues -- 1.77721 1.95841 2.00068 2.28242 2.30815 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373023 0.387639 0.397078 0.438415 -0.042363 -0.112853 2 H 0.387639 0.471740 -0.024084 -0.044471 -0.002377 0.003385 3 H 0.397078 -0.024084 0.474427 -0.049712 0.002273 0.000564 4 C 0.438415 -0.044471 -0.049712 5.303788 0.407691 0.438476 5 H -0.042363 -0.002377 0.002273 0.407691 0.468700 -0.042368 6 C -0.112853 0.003385 0.000564 0.438476 -0.042368 5.373270 7 H 0.000554 -0.000042 0.001856 -0.049793 0.002276 0.397122 8 H 0.003385 -0.000062 -0.000042 -0.044480 -0.002379 0.387653 9 C 0.093453 -0.010539 -0.021038 -0.055838 0.000213 -0.018467 10 H -0.010576 -0.000292 -0.000563 0.001084 -0.000016 0.000187 11 H -0.020955 -0.000559 0.000958 -0.006375 0.000397 0.000461 12 C -0.055850 0.001083 -0.006401 -0.052701 0.000009 -0.055862 13 H 0.000217 -0.000016 0.000400 0.000011 0.000004 0.000218 14 C -0.018438 0.000187 0.000461 -0.055750 0.000220 0.093189 15 H 0.000460 -0.000011 -0.000005 -0.006369 0.000395 -0.020982 16 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010551 7 8 9 10 11 12 1 C 0.000554 0.003385 0.093453 -0.010576 -0.020955 -0.055850 2 H -0.000042 -0.000062 -0.010539 -0.000292 -0.000559 0.001083 3 H 0.001856 -0.000042 -0.021038 -0.000563 0.000958 -0.006401 4 C -0.049793 -0.044480 -0.055838 0.001084 -0.006375 -0.052701 5 H 0.002276 -0.002379 0.000213 -0.000016 0.000397 0.000009 6 C 0.397122 0.387653 -0.018467 0.000187 0.000461 -0.055862 7 H 0.474410 -0.024057 0.000459 -0.000011 -0.000005 -0.006398 8 H -0.024057 0.471726 0.000187 0.000000 -0.000011 0.001085 9 C 0.000459 0.000187 5.373153 0.387627 0.397057 0.438422 10 H -0.000011 0.000000 0.387627 0.471764 -0.024075 -0.044475 11 H -0.000005 -0.000011 0.397057 -0.024075 0.474395 -0.049718 12 C -0.006398 0.001085 0.438422 -0.044475 -0.049718 5.303785 13 H 0.000398 -0.000016 -0.042391 -0.002377 0.002274 0.407689 14 C -0.021003 -0.010558 -0.112828 0.003385 0.000554 0.438537 15 H 0.000958 -0.000564 0.000552 -0.000042 0.001854 -0.049711 16 H -0.000564 -0.000293 0.003384 -0.000062 -0.000042 -0.044475 13 14 15 16 1 C 0.000217 -0.018438 0.000460 0.000187 2 H -0.000016 0.000187 -0.000011 0.000000 3 H 0.000400 0.000461 -0.000005 -0.000011 4 C 0.000011 -0.055750 -0.006369 0.001083 5 H 0.000004 0.000220 0.000395 -0.000016 6 C 0.000218 0.093189 -0.020982 -0.010551 7 H 0.000398 -0.021003 0.000958 -0.000564 8 H -0.000016 -0.010558 -0.000564 -0.000293 9 C -0.042391 -0.112828 0.000552 0.003384 10 H -0.002377 0.003385 -0.000042 -0.000062 11 H 0.002274 0.000554 0.001854 -0.000042 12 C 0.407689 0.438537 -0.049711 -0.044475 13 H 0.468768 -0.042388 0.002274 -0.002379 14 C -0.042388 5.373107 0.397074 0.387638 15 H 0.002274 0.397074 0.474359 -0.024092 16 H -0.002379 0.387638 -0.024092 0.471768 Mulliken charges: 1 1 C -0.433375 2 H 0.218418 3 H 0.223837 4 C -0.225059 5 H 0.207341 6 C -0.433442 7 H 0.223841 8 H 0.218427 9 C -0.433405 10 H 0.218442 11 H 0.223791 12 C -0.225019 13 H 0.207314 14 C -0.433387 15 H 0.223849 16 H 0.218426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 4 C -0.017717 6 C 0.008826 9 C 0.008828 12 C -0.017705 14 C 0.008888 APT charges: 1 1 C 0.084372 2 H 0.018008 3 H -0.009753 4 C -0.212491 5 H 0.027434 6 C 0.084097 7 H -0.009727 8 H 0.018076 9 C 0.084149 10 H 0.018028 11 H -0.009740 12 C -0.212548 13 H 0.027435 14 C 0.084318 15 H -0.009688 16 H 0.018028 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092627 4 C -0.185057 6 C 0.092446 9 C 0.092438 12 C -0.185113 14 C 0.092658 Electronic spatial extent (au): = 569.8743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6408 ZZ= -36.8760 XY= -0.0213 XZ= -2.0236 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4118 YY= 3.3235 ZZ= 2.0883 XY= -0.0213 XZ= -2.0236 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0125 YYY= 0.0005 ZZZ= 0.0006 XYY= -0.0010 XXY= -0.0054 XXZ= -0.0086 XZZ= -0.0032 YZZ= 0.0019 YYZ= -0.0018 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6176 YYYY= -308.2225 ZZZZ= -86.4991 XXXY= -0.1478 XXXZ= -13.2285 YYYX= -0.0519 YYYZ= -0.0381 ZZZX= -2.6498 ZZZY= -0.0090 XXYY= -111.4830 XXZZ= -73.4553 YYZZ= -68.8255 XXYZ= -0.0107 YYXZ= -4.0237 ZZXY= -0.0023 N-N= 2.317614631333D+02 E-N=-1.001863838694D+03 KE= 2.312268044380D+02 Exact polarizability: 64.154 -0.022 70.941 -5.799 -0.016 49.767 Approx polarizability: 63.859 -0.018 69.191 -7.395 -0.020 45.880 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 --- -817.8699 -5.1161 -0.0008 -0.0008 -0.0008 2.6049 Low frequencies --- 4.0147 209.5471 396.0692 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0475878 2.5575309 0.4528124 Diagonal vibrational hyperpolarizability: 0.0329964 -0.0186177 -0.0141964 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 -- -817.8699 209.5470 396.0692 Red. masses -- 9.8875 2.2189 6.7690 Frc consts -- 3.8968 0.0574 0.6256 IR Inten -- 5.8505 1.5777 0.0000 Raman Activ -- 0.0001 0.0000 16.9329 Depolar (P) -- 0.3339 0.3594 0.3842 Depolar (U) -- 0.5006 0.5288 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.06 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.15 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 11 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2219 421.9997 497.0482 Red. masses -- 4.3744 1.9983 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0024 6.3592 0.0000 Raman Activ -- 17.2130 0.0060 3.8815 Depolar (P) -- 0.7500 0.7476 0.5420 Depolar (U) -- 0.8571 0.8556 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 3 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.03 0.36 0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 5 1 -0.01 0.11 -0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 6 6 0.20 0.17 0.04 -0.04 0.06 -0.06 0.00 -0.09 0.06 7 1 0.26 0.22 0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.04 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.03 -0.28 11 1 -0.25 -0.24 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 1 -0.01 -0.11 -0.01 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.04 -0.06 -0.06 0.00 -0.09 -0.06 15 1 0.26 -0.22 0.05 -0.18 -0.24 -0.09 0.03 -0.36 -0.08 16 1 0.16 -0.14 -0.04 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0213 574.7795 876.2236 Red. masses -- 1.5775 2.6364 1.6011 Frc consts -- 0.2591 0.5132 0.7243 IR Inten -- 1.2947 0.0000 170.4905 Raman Activ -- 0.0001 36.2148 0.0757 Depolar (P) -- 0.7064 0.7495 0.7248 Depolar (U) -- 0.8279 0.8568 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 2 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.39 -0.03 -0.13 3 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.04 0.04 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.37 0.00 -0.19 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.39 0.02 -0.13 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 10 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.33 0.03 -0.10 11 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.29 0.00 -0.16 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.33 -0.03 -0.10 10 11 12 A A A Frequencies -- 876.6797 905.2867 909.6129 Red. masses -- 1.3929 1.1815 1.1447 Frc consts -- 0.6307 0.5705 0.5580 IR Inten -- 1.3321 30.1834 0.0008 Raman Activ -- 9.6720 0.0001 0.7390 Depolar (P) -- 0.7224 0.6835 0.7500 Depolar (U) -- 0.8388 0.8120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 -0.28 0.02 -0.15 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 3 1 0.12 -0.05 0.03 -0.18 -0.03 -0.05 0.29 -0.19 0.07 4 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.39 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 0.00 -0.03 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.12 0.05 0.03 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 -0.27 -0.02 -0.15 0.42 -0.02 0.17 0.20 0.11 0.25 9 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 0.34 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 11 1 -0.15 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 12 6 -0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.44 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 -0.15 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 16 1 0.34 -0.02 0.17 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1284 1087.1621 1097.1114 Red. masses -- 1.2973 1.9469 1.2734 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4867 0.0001 38.3853 Raman Activ -- 0.0000 36.4001 0.0002 Depolar (P) -- 0.4599 0.1281 0.3318 Depolar (U) -- 0.6301 0.2271 0.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 3 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 -0.25 0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 0.24 0.29 0.10 -0.03 0.09 -0.01 -0.24 -0.08 -0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 11 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3930 1135.3089 1137.2745 Red. masses -- 1.0524 1.7024 1.0261 Frc consts -- 0.7604 1.2928 0.7819 IR Inten -- 0.0000 4.3072 2.7769 Raman Activ -- 3.5581 0.0001 0.0001 Depolar (P) -- 0.7500 0.4300 0.7474 Depolar (U) -- 0.8571 0.6014 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 0.25 0.16 -0.10 -0.31 -0.27 0.10 0.24 0.12 -0.06 3 1 -0.22 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 7 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.36 -0.18 0.08 8 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.27 0.09 0.23 0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9146 1221.9496 1247.3422 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0051 1.0302 1.1303 IR Inten -- 0.0000 0.0001 0.0001 Raman Activ -- 20.9864 12.6115 7.7114 Depolar (P) -- 0.6648 0.0863 0.7500 Depolar (U) -- 0.7986 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.34 0.06 -0.09 11 1 -0.16 0.01 -0.01 -0.44 -0.03 -0.12 -0.33 0.05 -0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.07 0.09 22 23 24 A A A Frequencies -- 1267.1291 1367.8657 1391.5385 Red. masses -- 1.3423 1.4596 1.8720 Frc consts -- 1.2698 1.6091 2.1358 IR Inten -- 6.1986 2.9401 0.0001 Raman Activ -- 0.0001 0.0005 23.8789 Depolar (P) -- 0.3330 0.2726 0.2107 Depolar (U) -- 0.4996 0.4284 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 11 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.01 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9004 1414.4103 1575.2252 Red. masses -- 1.3666 1.9596 1.4006 Frc consts -- 1.6051 2.3098 2.0476 IR Inten -- 0.0031 1.1699 4.9074 Raman Activ -- 26.0411 0.0720 0.0000 Depolar (P) -- 0.7500 0.7469 0.2672 Depolar (U) -- 0.8571 0.8551 0.4218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 2 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.08 -0.21 0.04 0.11 0.37 -0.04 0.00 -0.14 -0.03 4 6 0.00 0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 -0.01 -0.03 0.04 0.17 0.00 -0.50 0.00 6 6 0.03 -0.04 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.07 -0.18 -0.04 0.13 -0.39 -0.05 0.00 -0.14 0.03 8 1 -0.04 -0.03 -0.06 -0.21 0.09 0.00 0.12 -0.19 -0.21 9 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 10 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 11 1 -0.08 0.21 0.04 0.11 -0.36 -0.04 0.00 -0.14 0.03 12 6 0.00 -0.07 -0.01 -0.07 0.00 0.14 0.00 0.12 0.00 13 1 0.00 -0.62 -0.01 -0.03 -0.04 0.17 0.00 -0.50 0.00 14 6 0.03 0.04 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 -0.03 0.03 -0.06 -0.21 -0.09 0.00 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9535 1677.7101 1679.4342 Red. masses -- 1.2440 1.4322 1.2232 Frc consts -- 1.8904 2.3751 2.0326 IR Inten -- 0.0000 0.2007 11.5175 Raman Activ -- 18.3122 0.0019 0.0015 Depolar (P) -- 0.7500 0.7482 0.7431 Depolar (U) -- 0.8571 0.8560 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 2 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.33 3 1 -0.08 0.26 0.01 0.11 -0.34 -0.03 0.08 -0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 0.07 -0.19 -0.29 -0.01 -0.09 -0.30 -0.07 0.15 0.31 11 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.07 0.32 -0.04 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6896 1731.9909 3299.2246 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4484 6.8008 IR Inten -- 0.0007 0.0000 18.7916 Raman Activ -- 18.7507 3.3275 0.5877 Depolar (P) -- 0.7470 0.7500 0.7413 Depolar (U) -- 0.8552 0.8571 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 -0.01 0.03 -0.01 2 1 0.06 0.15 -0.32 0.03 0.02 -0.22 0.12 -0.35 -0.18 3 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.28 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 6 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 7 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.22 8 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.10 0.29 -0.15 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 -0.01 -0.03 -0.01 10 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.12 0.36 -0.19 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.05 0.01 0.30 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 15 1 0.08 -0.33 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.21 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.10 -0.28 -0.15 34 35 36 A A A Frequencies -- 3299.7421 3304.0126 3306.1052 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8401 6.8077 IR Inten -- 0.2185 0.0307 42.1074 Raman Activ -- 48.1202 148.1242 0.1011 Depolar (P) -- 0.7487 0.2715 0.5115 Depolar (U) -- 0.8563 0.4271 0.6768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 0.09 -0.28 -0.15 0.11 -0.31 -0.16 -0.11 0.31 0.16 3 1 -0.05 -0.01 0.28 -0.04 -0.01 0.24 0.05 0.02 -0.33 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.04 -0.14 0.00 0.36 0.00 0.00 0.01 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.06 -0.01 -0.35 -0.04 0.01 0.21 -0.06 0.02 0.34 8 1 -0.12 -0.36 0.19 0.10 0.28 -0.14 0.11 0.32 -0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.10 0.29 -0.15 -0.10 -0.29 0.15 0.10 0.30 -0.16 11 1 -0.05 0.01 0.30 0.04 -0.01 -0.23 -0.05 0.01 0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.00 -0.03 0.14 0.00 -0.36 0.01 0.00 -0.02 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.06 0.01 -0.34 0.04 0.01 -0.22 0.06 0.02 -0.34 16 1 -0.12 0.35 0.18 -0.10 0.29 0.15 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3316.8398 3319.4407 3372.5428 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0502 7.0342 7.4695 IR Inten -- 26.5994 0.0028 6.2374 Raman Activ -- 0.0065 320.8267 0.0939 Depolar (P) -- 0.3381 0.1406 0.5583 Depolar (U) -- 0.5054 0.2465 0.7165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 3 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.35 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.28 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.15 11 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.37 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 -0.01 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.35 16 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 -0.10 0.28 0.14 40 41 42 A A A Frequencies -- 3378.1485 3378.5566 3383.0549 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4895 7.4997 IR Inten -- 0.0188 0.0362 43.2207 Raman Activ -- 122.9568 94.9286 0.1153 Depolar (P) -- 0.6479 0.7420 0.7379 Depolar (U) -- 0.7863 0.8519 0.8492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.02 0.03 0.05 0.01 -0.02 -0.04 2 1 0.07 -0.19 -0.09 0.12 -0.35 -0.17 -0.09 0.27 0.13 3 1 0.04 0.02 -0.23 0.07 0.03 -0.46 -0.06 -0.03 0.36 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 0.02 0.00 -0.04 -0.06 0.00 0.16 6 6 -0.02 -0.03 0.05 0.01 0.01 -0.03 0.01 0.02 -0.04 7 1 0.07 -0.03 -0.43 -0.04 0.02 0.27 -0.06 0.03 0.38 8 1 0.11 0.34 -0.17 -0.07 -0.20 0.09 -0.09 -0.28 0.13 9 6 0.01 0.03 -0.05 -0.01 -0.02 0.03 0.01 0.02 -0.04 10 1 -0.11 -0.34 0.16 0.07 0.21 -0.10 -0.08 -0.26 0.12 11 1 -0.07 0.03 0.42 0.04 -0.02 -0.28 -0.05 0.03 0.34 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 -0.01 0.00 0.03 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.03 0.02 -0.02 -0.05 0.01 -0.02 -0.04 15 1 -0.05 -0.02 0.26 -0.07 -0.03 0.44 -0.06 -0.03 0.38 16 1 -0.07 0.22 0.11 -0.11 0.33 0.16 -0.09 0.28 0.13 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14749 447.37643 730.14816 X 0.99990 -0.00142 -0.01381 Y 0.00142 1.00000 -0.00005 Z 0.01381 0.00003 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19360 0.11862 Rotational constants (GHZ): 4.59049 4.03406 2.47175 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.7 (Joules/Mol) 95.77214 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.85 603.17 607.16 715.14 (Kelvin) 759.70 826.98 1260.69 1261.35 1302.50 1308.73 1466.30 1564.18 1578.50 1593.29 1633.45 1636.28 1676.05 1758.11 1794.65 1823.11 1968.05 2002.11 2031.41 2035.02 2266.39 2310.61 2413.85 2416.33 2418.13 2491.95 4746.84 4747.59 4753.73 4756.74 4772.19 4775.93 4852.33 4860.40 4860.98 4867.46 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813513D-57 -57.089636 -131.453744 Total V=0 0.129345D+14 13.111750 30.190920 Vib (Bot) 0.216971D-69 -69.663599 -160.406365 Vib (Bot) 1 0.948008D+00 -0.023188 -0.053392 Vib (Bot) 2 0.451304D+00 -0.345531 -0.795614 Vib (Bot) 3 0.419095D+00 -0.377688 -0.869658 Vib (Bot) 4 0.415452D+00 -0.381479 -0.878388 Vib (Bot) 5 0.331524D+00 -0.479486 -1.104056 Vib (Bot) 6 0.303441D+00 -0.517925 -1.192567 Vib (Bot) 7 0.266499D+00 -0.574305 -1.322385 Vib (V=0) 0.344974D+01 0.537786 1.238299 Vib (V=0) 1 0.157178D+01 0.196393 0.452211 Vib (V=0) 2 0.117355D+01 0.069503 0.160037 Vib (V=0) 3 0.115241D+01 0.061608 0.141857 Vib (V=0) 4 0.115008D+01 0.060727 0.139829 Vib (V=0) 5 0.109992D+01 0.041362 0.095240 Vib (V=0) 6 0.108487D+01 0.035379 0.081463 Vib (V=0) 7 0.106659D+01 0.027997 0.064465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108166 11.761987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043967 -0.000027161 -0.000057237 2 1 0.000008659 0.000004632 -0.000016405 3 1 -0.000023061 -0.000018954 0.000013122 4 6 -0.000056440 0.000061673 -0.000053044 5 1 0.000028616 0.000010721 -0.000004237 6 6 -0.000023033 -0.000034975 0.000036695 7 1 0.000036864 -0.000052875 0.000006440 8 1 -0.000038684 0.000000576 0.000028923 9 6 -0.000015829 -0.000050006 0.000013644 10 1 0.000024371 -0.000000357 0.000000569 11 1 -0.000032255 -0.000006100 0.000044017 12 6 0.000033612 0.000063047 -0.000015781 13 1 0.000008096 -0.000007104 -0.000004004 14 6 0.000021985 0.000021027 0.000027776 15 1 -0.000025369 0.000023880 -0.000036226 16 1 0.000008500 0.000011976 0.000015749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063047 RMS 0.000030441 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 --- -0.28936 0.00359 0.01203 0.01544 0.01582 Eigenvalues --- 0.02347 0.02415 0.03181 0.03517 0.04119 Eigenvalues --- 0.04489 0.05140 0.05555 0.06031 0.06081 Eigenvalues --- 0.08185 0.09063 0.10240 0.10573 0.10631 Eigenvalues --- 0.11349 0.17520 0.17941 0.18299 0.19029 Eigenvalues --- 0.19106 0.24831 0.25958 0.31221 0.36055 Eigenvalues --- 0.45860 0.54202 0.68505 0.72705 0.90148 Eigenvalues --- 1.01488 1.01907 1.02345 1.11829 1.23945 Eigenvalues --- 1.24659 1.36217 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X6 X9 X14 X1 Y12 1 0.47687 0.47684 -0.47657 -0.47647 0.13428 Y4 Z1 Z9 Z6 Z14 1 0.13418 0.07280 -0.07257 -0.07251 0.07243 Angle between quadratic step and forces= 67.19 degrees. Linear search not attempted -- first point. TrRot= -0.000009 -0.000001 0.000024 0.000001 -0.000013 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.85124 0.00004 0.00000 -0.00011 -0.00014 -1.85138 Y1 2.27531 -0.00003 0.00000 -0.00006 -0.00007 2.27524 Z1 0.48563 -0.00006 0.00000 -0.00067 -0.00067 0.48496 X2 -2.46766 0.00001 0.00000 0.00061 0.00059 -2.46707 Y2 4.01186 0.00000 0.00000 -0.00027 -0.00028 4.01158 Z2 -0.37390 -0.00002 0.00000 -0.00167 -0.00168 -0.37557 X3 -1.55894 -0.00002 0.00000 -0.00157 -0.00162 -1.56056 Y3 2.41145 -0.00002 0.00000 0.00030 0.00030 2.41175 Z3 2.48985 0.00001 0.00000 -0.00046 -0.00046 2.48940 X4 -2.66917 -0.00006 0.00000 0.00003 0.00002 -2.66915 Y4 -0.00577 0.00006 0.00000 -0.00025 -0.00026 -0.00603 Z4 -0.52467 -0.00005 0.00000 -0.00022 -0.00023 -0.52490 X5 -3.41069 0.00003 0.00000 0.00126 0.00128 -3.40941 Y5 -0.00693 0.00001 0.00000 -0.00083 -0.00084 -0.00777 Z5 -2.41770 0.00000 0.00000 -0.00069 -0.00071 -2.41841 X6 -1.84118 -0.00002 0.00000 -0.00022 -0.00023 -1.84141 Y6 -2.28331 -0.00003 0.00000 -0.00009 -0.00009 -2.28340 Z6 0.48453 0.00004 0.00000 0.00073 0.00073 0.48526 X7 -1.55030 0.00004 0.00000 0.00059 0.00056 -1.54975 Y7 -2.41839 -0.00005 0.00000 -0.00001 -0.00001 -2.41840 Z7 2.48902 0.00001 0.00000 0.00065 0.00066 2.48968 X8 -2.44815 -0.00004 0.00000 -0.00097 -0.00097 -2.44912 Y8 -4.02233 0.00000 0.00000 -0.00028 -0.00028 -4.02262 Z8 -0.37673 0.00003 0.00000 0.00163 0.00162 -0.37510 X9 1.84102 -0.00002 0.00000 0.00014 0.00013 1.84116 Y9 2.28333 -0.00005 0.00000 0.00009 0.00010 2.28343 Z9 -0.48602 0.00001 0.00000 0.00083 0.00088 -0.48514 X10 2.44846 0.00002 0.00000 0.00065 0.00063 2.44909 Y10 4.02273 0.00000 0.00000 -0.00013 -0.00013 4.02261 Z10 0.37414 0.00000 0.00000 0.00099 0.00104 0.37518 X11 1.55033 -0.00003 0.00000 -0.00062 -0.00060 1.54973 Y11 2.41789 -0.00001 0.00000 0.00051 0.00051 2.41840 Z11 -2.49072 0.00004 0.00000 0.00108 0.00112 -2.48960 X12 2.66876 0.00003 0.00000 0.00038 0.00036 2.66912 Y12 0.00601 0.00006 0.00000 -0.00005 -0.00004 0.00596 Z12 0.52493 -0.00002 0.00000 0.00000 0.00006 0.52499 X13 3.40790 0.00001 0.00000 0.00151 0.00147 3.40937 Y13 0.00848 -0.00001 0.00000 -0.00073 -0.00072 0.00776 Z13 2.41888 0.00000 0.00000 -0.00046 -0.00039 2.41850 X14 1.85187 0.00002 0.00000 -0.00032 -0.00032 1.85155 Y14 -2.27556 0.00002 0.00000 0.00035 0.00035 -2.27521 Z14 -0.48454 0.00003 0.00000 -0.00041 -0.00036 -0.48490 X15 1.56186 -0.00003 0.00000 -0.00139 -0.00136 1.56050 Y15 -2.41313 0.00002 0.00000 0.00138 0.00138 -2.41175 Z15 -2.48893 -0.00004 0.00000 -0.00041 -0.00037 -2.48930 X16 2.46686 0.00001 0.00000 0.00018 0.00018 2.46704 Y16 -4.01168 0.00001 0.00000 0.00009 0.00009 -4.01159 Z16 0.37692 0.00002 0.00000 -0.00131 -0.00125 0.37567 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001676 0.001800 YES RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-2.185497D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|KFL13|09-Dec-2015| 0||# freq hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-0.9796353,1.20404058,0.2569828|H,-1.30583006,2.122 98493,-0.19785824|H,-0.8249554,1.27608546,1.31757293|C,-1.41246604,-0. 00305296,-0.2776428|H,-1.80485976,-0.00366514,-1.27938962|C,-0.9743098 7,-1.20827551,0.25640128|H,-0.82038546,-1.27975504,1.31713247|H,-1.295 50735,-2.12852689,-0.19935508|C,0.97422812,1.20828822,-0.25719149|H,1. 29566815,2.12873864,0.19798515|H,0.82040147,1.27949206,-1.31803218|C,1 .41224502,0.00317879,0.27778299|H,1.80338451,0.00448737,1.28001763|C,0 .97996771,-1.20417556,-0.25640702|H,0.82650045,-1.27697247,-1.31708755 |H,1.30540565,-2.12289026,0.19945991||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.6193223|RMSD=3.556e-009|RMSF=3.044e-005|ZeroPoint=0.1526226 |Thermal=0.157982|Dipole=-0.0000733,0.0000996,-0.000022|DipoleDeriv=0. 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I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 14:53:34 2015.