Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10156. 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 14-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Cope R earrangement\Chair TS Guess\chair_ts_guess_6_freq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq rhf/3-21g geom=connectivity genchk ----------------------------------------- 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=1,16=1,25=1,30=1,71=2,116=1,140=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 0.13451 1.42826 0.11818 H 0.18864 1.92665 1.07009 C -1.11602 1.05084 -0.35482 H -1.99361 1.50705 0.0688 H -1.22105 0.78759 -1.39099 C 1.28582 0.8262 -0.37378 H 1.32399 0.54956 -1.41108 H 2.23931 1.11116 0.03539 C -0.13451 -1.42826 -0.11818 H -0.18864 -1.92665 -1.07009 C 1.11602 -1.05084 0.35482 H 1.99361 -1.50705 -0.0688 H 1.22105 -0.78759 1.39099 C -1.28582 -0.8262 0.37378 H -1.32399 -0.54956 1.41108 H -2.23931 -1.11116 -0.03539 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 0.134513 1.428260 0.118183 2 1 0 0.188639 1.926652 1.070094 3 6 0 -1.116016 1.050839 -0.354819 4 1 0 -1.993612 1.507052 0.068796 5 1 0 -1.221048 0.787593 -1.390992 6 6 0 1.285819 0.826202 -0.373775 7 1 0 1.323993 0.549563 -1.411078 8 1 0 2.239307 1.111161 0.035388 9 6 0 -0.134513 -1.428260 -0.118183 10 1 0 -0.188639 -1.926652 -1.070094 11 6 0 1.116016 -1.050839 0.354819 12 1 0 1.993612 -1.507052 -0.068796 13 1 0 1.221048 -0.787593 1.390992 14 6 0 -1.285819 -0.826202 0.373775 15 1 0 -1.323993 -0.549563 1.411078 16 1 0 -2.239307 -1.111161 -0.035388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389245 2.121214 0.000000 4 H 2.130156 2.437392 1.075990 0.000000 5 H 2.127348 3.056406 1.074237 1.801515 0.000000 6 C 1.389245 2.121215 2.412391 3.378475 2.705661 7 H 2.127348 3.056406 2.705662 3.756769 2.556227 8 H 2.130156 2.437392 3.378475 4.251523 3.756769 9 C 2.878880 3.573774 2.676803 3.479550 2.776798 10 H 3.573774 4.423878 3.199547 4.042935 2.921638 11 C 2.676803 3.199547 3.146840 4.036632 3.448124 12 H 3.479550 4.042935 4.036632 5.000171 4.165049 13 H 2.776798 2.921638 3.448124 4.165049 4.022994 14 C 2.676802 3.199546 2.020635 2.457246 2.392265 15 H 2.776797 2.921638 2.392265 2.545540 3.106474 16 H 3.479549 4.042935 2.457247 2.631779 2.545541 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075990 1.801515 0.000000 9 C 2.676802 2.776797 3.479549 0.000000 10 H 3.199546 2.921638 4.042935 1.075853 0.000000 11 C 2.020635 2.392265 2.457247 1.389245 2.121214 12 H 2.457246 2.545540 2.631779 2.130156 2.437392 13 H 2.392265 3.106474 2.545541 2.127348 3.056406 14 C 3.146838 3.448122 4.036632 1.389245 2.121215 15 H 3.448122 4.022993 4.165049 2.127348 3.056406 16 H 4.036632 4.165049 5.000171 2.130156 2.437392 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074237 1.801515 0.000000 14 C 2.412391 3.378475 2.705661 0.000000 15 H 2.705662 3.756769 2.556227 1.074236 0.000000 16 H 3.378475 4.251523 3.756769 1.075990 1.801515 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134513 1.428260 0.118183 2 1 0 0.188639 1.926652 1.070094 3 6 0 -1.116016 1.050839 -0.354819 4 1 0 -1.993612 1.507052 0.068796 5 1 0 -1.221048 0.787593 -1.390992 6 6 0 1.285819 0.826202 -0.373775 7 1 0 1.323993 0.549563 -1.411078 8 1 0 2.239307 1.111161 0.035388 9 6 0 -0.134513 -1.428260 -0.118183 10 1 0 -0.188639 -1.926652 -1.070094 11 6 0 1.116016 -1.050839 0.354819 12 1 0 1.993612 -1.507052 -0.068796 13 1 0 1.221048 -0.787593 1.390992 14 6 0 -1.285819 -0.826202 0.373775 15 1 0 -1.323993 -0.549563 1.411078 16 1 0 -2.239307 -1.111161 -0.035388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905298 4.0336303 2.4715869 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7578615168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.619322453 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 symmetry-blocked form, NReq=5785819. 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= 2.82D+01 3.42D+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 5.44D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.93D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.10D-05 3.24D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-06 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.62D-08 6.64D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.00D-10 5.45D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-12 6.75D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.01D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 5.05D-16 Solved reduced A of dimension 28 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.95D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.66D-03 2.99D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.71D-05 2.29D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.89D-07 1.63D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-09 2.04D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.43D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.42D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.64D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 170 with 27 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50792 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47902 -0.33705 -0.28108 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57360 0.88003 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98265 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09161 1.12136 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28955 1.29578 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48856 1.61267 1.62755 1.67682 Alpha virt. eigenvalues -- 1.77720 1.95828 2.00063 2.28241 2.30805 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303728 0.407692 0.438465 -0.044487 -0.049723 0.438465 2 H 0.407692 0.468720 -0.042376 -0.002378 0.002274 -0.042376 3 C 0.438465 -0.042376 5.373070 0.387648 0.397087 -0.112824 4 H -0.044487 -0.002378 0.387648 0.471749 -0.024072 0.003385 5 H -0.049723 0.002274 0.397087 -0.024072 0.474366 0.000556 6 C 0.438465 -0.042376 -0.112824 0.003385 0.000556 5.373070 7 H -0.049723 0.002274 0.000556 -0.000042 0.001854 0.397087 8 H -0.044487 -0.002378 0.003385 -0.000062 -0.000042 0.387648 9 C -0.052673 0.000010 -0.055796 0.001083 -0.006386 -0.055796 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055796 0.000217 -0.018447 0.000187 0.000461 0.093301 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010544 13 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020996 14 C -0.055796 0.000217 0.093301 -0.010544 -0.020996 -0.018447 15 H -0.006386 0.000398 -0.020996 -0.000563 0.000959 0.000461 16 H 0.001083 -0.000016 -0.010544 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049723 -0.044487 -0.052673 0.000010 -0.055796 0.001083 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000556 0.003385 -0.055796 0.000217 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006386 0.000398 0.000461 -0.000011 6 C 0.397087 0.387648 -0.055796 0.000217 0.093301 -0.010544 7 H 0.474366 -0.024072 -0.006386 0.000398 -0.020996 -0.000563 8 H -0.024072 0.471749 0.001083 -0.000016 -0.010544 -0.000292 9 C -0.006386 0.001083 5.303728 0.407692 0.438465 -0.044487 10 H 0.000398 -0.000016 0.407692 0.468720 -0.042376 -0.002378 11 C -0.020996 -0.010544 0.438465 -0.042376 5.373070 0.387648 12 H -0.000563 -0.000292 -0.044487 -0.002378 0.387648 0.471749 13 H 0.000959 -0.000563 -0.049723 0.002274 0.397087 -0.024072 14 C 0.000461 0.000187 0.438465 -0.042376 -0.112824 0.003385 15 H -0.000005 -0.000011 -0.049723 0.002274 0.000556 -0.000042 16 H -0.000011 0.000000 -0.044487 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006386 -0.055796 -0.006386 0.001083 2 H 0.000398 0.000217 0.000398 -0.000016 3 C 0.000461 0.093301 -0.020996 -0.010544 4 H -0.000011 -0.010544 -0.000563 -0.000292 5 H -0.000005 -0.020996 0.000959 -0.000563 6 C -0.020996 -0.018447 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049723 0.438465 -0.049723 -0.044487 10 H 0.002274 -0.042376 0.002274 -0.002378 11 C 0.397087 -0.112824 0.000556 0.003385 12 H -0.024072 0.003385 -0.000042 -0.000062 13 H 0.474366 0.000556 0.001854 -0.000042 14 C 0.000556 5.373070 0.397087 0.387648 15 H 0.001854 0.397087 0.474366 -0.024072 16 H -0.000042 0.387648 -0.024072 0.471749 Mulliken charges: 1 1 C -0.225069 2 H 0.207337 3 C -0.433394 4 H 0.218416 5 H 0.223844 6 C -0.433394 7 H 0.223844 8 H 0.218416 9 C -0.225069 10 H 0.207337 11 C -0.433394 12 H 0.218416 13 H 0.223844 14 C -0.433394 15 H 0.223844 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 3 C 0.008866 6 C 0.008866 9 C -0.017732 11 C 0.008866 14 C 0.008866 APT charges: 1 1 C -0.212375 2 H 0.027431 3 C 0.084156 4 H 0.018021 5 H -0.009705 6 C 0.084156 7 H -0.009705 8 H 0.018021 9 C -0.212375 10 H 0.027431 11 C 0.084156 12 H 0.018021 13 H -0.009705 14 C 0.084156 15 H -0.009705 16 H 0.018021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184944 3 C 0.092472 6 C 0.092472 9 C -0.184944 11 C 0.092472 14 C 0.092472 Electronic spatial extent (au): = 569.8970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7081 YY= -43.7655 ZZ= -37.4193 XY= -0.7378 XZ= 0.2476 YZ= 2.7971 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2562 YY= -4.8012 ZZ= 1.5450 XY= -0.7378 XZ= 0.2476 YZ= 2.7971 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.5216 YYYY= -393.2319 ZZZZ= -91.0988 XXXY= -1.8675 XXXZ= 3.1881 YYYX= -5.6541 YYYZ= 32.6230 ZZZX= 2.6041 ZZZY= 17.7463 XXYY= -110.4089 XXZZ= -70.3018 YYZZ= -76.3264 XXYZ= 8.6615 YYXZ= 1.7082 ZZXY= -0.5637 N-N= 2.317578615168D+02 E-N=-1.001856599514D+03 KE= 2.312267471938D+02 Symmetry AG KE= 1.142144448764D+02 Symmetry AU KE= 1.170123023174D+02 Exact polarizability: 70.901 -0.496 65.305 0.203 4.055 48.659 Approx polarizability: 69.171 -0.323 65.300 0.292 5.211 44.461 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9600 -2.2154 -1.3285 0.0003 0.0004 0.0008 Low frequencies --- 2.6335 209.5524 395.9563 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.6018046 7.9325309 0.5136256 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AU AU AG Frequencies -- -817.9600 209.5524 395.9563 Red. masses -- 9.8850 2.2192 6.7655 Frc consts -- 3.8966 0.0574 0.6250 IR Inten -- 5.8420 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9511 Depolar (P) -- 0.0000 0.0000 0.3829 Depolar (U) -- 0.0000 0.0000 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 0.06 -0.01 0.00 0.02 0.19 -0.04 2 1 0.05 -0.01 0.00 0.21 -0.02 0.00 0.02 0.25 -0.06 3 6 -0.10 -0.41 0.11 -0.02 0.06 0.15 0.03 0.32 -0.08 4 1 0.02 0.00 -0.04 0.06 0.05 0.33 0.01 0.24 -0.04 5 1 -0.03 0.20 -0.07 -0.18 0.20 0.13 0.03 0.15 -0.03 6 6 -0.03 0.43 -0.11 -0.03 -0.05 -0.15 0.03 0.32 -0.08 7 1 -0.06 -0.19 0.08 -0.21 -0.16 -0.13 0.00 0.15 -0.03 8 1 0.02 0.00 0.04 0.04 -0.06 -0.33 0.04 0.24 -0.04 9 6 0.13 -0.01 0.00 0.06 -0.01 0.00 -0.02 -0.19 0.04 10 1 0.05 -0.01 0.00 0.21 -0.02 0.00 -0.02 -0.25 0.06 11 6 -0.10 -0.41 0.11 -0.02 0.06 0.15 -0.03 -0.32 0.08 12 1 0.02 0.00 -0.04 0.06 0.05 0.33 -0.01 -0.24 0.04 13 1 -0.03 0.20 -0.07 -0.18 0.20 0.13 -0.03 -0.15 0.03 14 6 -0.03 0.43 -0.11 -0.03 -0.05 -0.15 -0.03 -0.32 0.08 15 1 -0.06 -0.19 0.08 -0.21 -0.16 -0.13 0.00 -0.15 0.03 16 1 0.02 0.00 0.04 0.04 -0.06 -0.33 -0.04 -0.24 0.04 4 5 6 AG AU AG Frequencies -- 419.1649 422.0152 497.0754 Red. masses -- 4.3767 1.9979 1.8039 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3575 0.0000 Raman Activ -- 17.2303 0.0000 3.8817 Depolar (P) -- 0.7500 0.0000 0.5429 Depolar (U) -- 0.8571 0.0000 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 -0.01 -0.07 0.15 0.00 0.01 0.11 2 1 0.11 -0.01 0.00 -0.03 -0.34 0.29 -0.01 -0.08 0.16 3 6 0.15 -0.21 0.06 0.06 0.03 -0.07 0.09 -0.01 -0.06 4 1 0.12 -0.18 -0.03 -0.02 -0.04 -0.16 -0.05 -0.08 -0.27 5 1 0.20 -0.27 0.07 0.25 0.15 -0.11 0.35 -0.07 -0.08 6 6 0.19 0.17 -0.06 -0.05 0.04 -0.06 -0.09 0.00 -0.06 7 1 0.25 0.23 -0.07 -0.23 0.19 -0.11 -0.36 0.00 -0.07 8 1 0.16 0.15 0.03 0.01 -0.04 -0.16 0.03 -0.09 -0.27 9 6 -0.12 0.01 0.00 -0.01 -0.07 0.15 0.00 -0.01 -0.11 10 1 -0.11 0.01 0.00 -0.03 -0.34 0.29 0.01 0.08 -0.16 11 6 -0.15 0.21 -0.06 0.06 0.03 -0.07 -0.09 0.01 0.06 12 1 -0.12 0.18 0.03 -0.02 -0.04 -0.16 0.05 0.08 0.27 13 1 -0.20 0.27 -0.07 0.25 0.15 -0.11 -0.35 0.07 0.08 14 6 -0.19 -0.17 0.06 -0.05 0.04 -0.06 0.09 0.00 0.06 15 1 -0.25 -0.23 0.07 -0.23 0.19 -0.11 0.36 0.00 0.07 16 1 -0.16 -0.15 -0.03 0.01 -0.04 -0.16 -0.03 0.09 0.27 7 8 9 AU AG AU Frequencies -- 528.0677 574.7945 876.1859 Red. masses -- 1.5776 2.6370 1.6028 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2909 0.0000 171.5825 Raman Activ -- 0.0000 36.1803 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 0.22 -0.01 0.01 0.15 -0.03 2 1 -0.03 -0.35 0.10 0.05 0.56 -0.19 -0.03 -0.31 0.21 3 6 -0.06 0.05 0.00 0.04 -0.06 0.09 0.02 -0.04 0.00 4 1 0.04 0.03 0.24 -0.01 -0.06 -0.01 -0.06 -0.34 0.15 5 1 -0.25 0.21 -0.02 0.10 -0.11 0.10 -0.02 0.14 -0.05 6 6 0.07 0.04 -0.01 -0.05 -0.05 0.09 -0.03 -0.04 0.00 7 1 0.29 0.16 -0.03 -0.12 -0.09 0.10 0.04 0.13 -0.05 8 1 -0.03 0.03 0.24 0.00 -0.06 -0.01 0.00 -0.35 0.15 9 6 -0.01 -0.10 -0.03 -0.02 -0.22 0.01 0.01 0.15 -0.03 10 1 -0.03 -0.35 0.10 -0.05 -0.56 0.19 -0.03 -0.31 0.21 11 6 -0.06 0.05 0.00 -0.04 0.06 -0.09 0.02 -0.04 0.00 12 1 0.04 0.03 0.24 0.01 0.06 0.01 -0.06 -0.34 0.15 13 1 -0.25 0.21 -0.02 -0.10 0.11 -0.10 -0.02 0.14 -0.05 14 6 0.07 0.04 -0.01 0.05 0.05 -0.09 -0.03 -0.04 0.00 15 1 0.29 0.16 -0.03 0.12 0.09 -0.10 0.04 0.13 -0.05 16 1 -0.03 0.03 0.24 0.00 0.06 0.01 0.00 -0.35 0.15 10 11 12 AG AU AG Frequencies -- 876.6398 905.1942 909.6724 Red. masses -- 1.3912 1.1814 1.1446 Frc consts -- 0.6299 0.5704 0.5581 IR Inten -- 0.0000 30.1856 0.0000 Raman Activ -- 9.7550 0.0000 0.7398 Depolar (P) -- 0.7225 0.0000 0.7500 Depolar (U) -- 0.8389 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.06 -0.06 0.01 0.00 0.02 0.00 0.00 2 1 0.04 0.39 -0.21 -0.11 0.01 0.00 -0.06 0.01 0.00 3 6 -0.03 0.01 0.02 0.04 -0.02 0.02 0.02 -0.03 -0.04 4 1 0.01 0.29 -0.19 -0.05 -0.40 0.21 0.09 -0.19 0.28 5 1 0.04 -0.14 0.05 -0.04 -0.17 0.07 -0.17 0.29 -0.10 6 6 0.04 0.01 0.02 0.04 0.02 -0.02 0.03 0.02 0.04 7 1 -0.07 -0.13 0.05 -0.01 0.17 -0.07 -0.22 -0.26 0.11 8 1 0.04 0.28 -0.19 0.02 0.40 -0.21 0.12 0.17 -0.28 9 6 0.01 0.10 -0.06 -0.06 0.01 0.00 -0.02 0.00 0.00 10 1 -0.04 -0.39 0.21 -0.11 0.01 0.00 0.06 -0.01 0.00 11 6 0.03 -0.01 -0.02 0.04 -0.02 0.02 -0.02 0.03 0.04 12 1 -0.01 -0.29 0.19 -0.05 -0.40 0.21 -0.09 0.19 -0.28 13 1 -0.04 0.14 -0.05 -0.04 -0.17 0.07 0.17 -0.29 0.10 14 6 -0.04 -0.01 -0.02 0.04 0.02 -0.02 -0.03 -0.02 -0.04 15 1 0.07 0.13 -0.05 -0.01 0.17 -0.07 0.22 0.26 -0.11 16 1 -0.04 -0.28 0.19 0.02 0.40 -0.21 -0.12 -0.17 0.28 13 14 15 AU AG AU Frequencies -- 1019.1704 1087.2006 1097.1655 Red. masses -- 1.2972 1.9464 1.2733 Frc consts -- 0.7939 1.3555 0.9031 IR Inten -- 3.4843 0.0000 38.4204 Raman Activ -- 0.0000 36.3226 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.10 -0.01 0.00 -0.04 0.04 2 1 0.20 -0.02 0.00 -0.03 -0.31 0.22 0.04 0.40 -0.20 3 6 -0.01 0.01 0.08 -0.12 -0.02 0.02 0.06 -0.02 -0.02 4 1 -0.15 0.00 -0.22 -0.21 0.13 -0.29 0.13 -0.10 0.21 5 1 0.27 -0.25 0.12 0.09 0.01 -0.02 -0.06 0.24 -0.08 6 6 -0.01 -0.01 -0.08 0.12 -0.04 0.02 -0.06 0.00 -0.02 7 1 0.31 0.20 -0.12 -0.09 0.03 -0.02 0.10 0.23 -0.08 8 1 -0.15 0.02 0.23 0.23 0.09 -0.30 -0.15 -0.08 0.22 9 6 -0.02 0.00 0.00 -0.01 -0.10 0.01 0.00 -0.04 0.04 10 1 0.20 -0.02 0.00 0.03 0.31 -0.22 0.04 0.40 -0.20 11 6 -0.01 0.01 0.08 0.12 0.02 -0.02 0.06 -0.02 -0.02 12 1 -0.15 0.00 -0.22 0.21 -0.13 0.29 0.13 -0.10 0.21 13 1 0.27 -0.25 0.12 -0.09 -0.01 0.02 -0.06 0.24 -0.08 14 6 -0.01 -0.01 -0.08 -0.12 0.04 -0.02 -0.06 0.00 -0.02 15 1 0.31 0.20 -0.12 0.09 -0.03 0.02 0.10 0.23 -0.08 16 1 -0.15 0.02 0.23 -0.23 -0.09 0.30 -0.15 -0.08 0.22 16 17 18 AG AU AU Frequencies -- 1107.3930 1135.3589 1137.2312 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7604 1.2930 0.7819 IR Inten -- 0.0000 4.2902 2.7756 Raman Activ -- 3.5554 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 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 0.01 -0.07 0.00 0.00 0.00 2 1 -0.26 0.02 0.00 -0.03 -0.31 0.09 -0.16 0.02 0.00 3 6 0.01 -0.01 -0.03 0.11 -0.02 0.02 0.01 -0.02 0.01 4 1 0.19 0.25 0.07 0.29 0.30 0.06 0.14 0.23 0.03 5 1 -0.27 -0.20 0.05 -0.02 -0.03 0.05 -0.21 -0.33 0.12 6 6 0.01 0.01 0.03 -0.11 0.00 0.02 0.01 0.01 -0.01 7 1 -0.23 0.24 -0.05 0.02 -0.04 0.04 -0.15 0.36 -0.11 8 1 0.14 -0.28 -0.07 -0.23 0.35 0.06 0.10 -0.25 -0.03 9 6 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 10 1 0.26 -0.02 0.00 -0.03 -0.31 0.09 -0.16 0.02 0.00 11 6 -0.01 0.01 0.03 0.11 -0.02 0.02 0.01 -0.02 0.01 12 1 -0.19 -0.25 -0.07 0.29 0.30 0.06 0.14 0.23 0.03 13 1 0.27 0.20 -0.05 -0.02 -0.03 0.05 -0.21 -0.33 0.12 14 6 -0.01 -0.01 -0.03 -0.11 0.00 0.02 0.01 0.01 -0.01 15 1 0.23 -0.24 0.05 0.02 -0.04 0.04 -0.15 0.36 -0.11 16 1 -0.14 0.28 0.07 -0.23 0.35 0.06 0.10 -0.25 -0.03 19 20 21 AG AG AG Frequencies -- 1164.8766 1221.9379 1247.2726 Red. masses -- 1.2573 1.1708 1.2330 Frc consts -- 1.0052 1.0300 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9648 12.5500 7.7140 Depolar (P) -- 0.6638 0.0860 0.7500 Depolar (U) -- 0.7979 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 0.00 -0.01 -0.04 -0.02 0.00 0.00 2 1 0.02 0.19 -0.07 -0.02 -0.27 0.10 0.01 0.00 0.00 3 6 -0.05 0.03 -0.02 0.03 0.03 0.03 -0.02 -0.06 0.03 4 1 -0.23 -0.38 0.04 0.02 0.03 0.00 0.09 0.32 -0.13 5 1 -0.02 -0.16 0.03 -0.01 -0.42 0.17 0.08 0.32 -0.09 6 6 0.06 0.02 -0.02 -0.02 0.04 0.04 -0.01 0.06 -0.03 7 1 -0.01 -0.16 0.03 -0.06 -0.41 0.17 0.02 -0.33 0.09 8 1 0.16 -0.41 0.04 -0.02 0.04 0.00 0.03 -0.34 0.13 9 6 0.00 0.02 -0.05 0.00 0.01 0.04 0.02 0.00 0.00 10 1 -0.02 -0.19 0.07 0.02 0.27 -0.10 -0.01 0.00 0.00 11 6 0.05 -0.03 0.02 -0.03 -0.03 -0.03 0.02 0.06 -0.03 12 1 0.23 0.38 -0.04 -0.02 -0.03 0.00 -0.09 -0.32 0.13 13 1 0.02 0.16 -0.03 0.01 0.42 -0.17 -0.08 -0.32 0.09 14 6 -0.06 -0.02 0.02 0.02 -0.04 -0.04 0.01 -0.06 0.03 15 1 0.01 0.16 -0.03 0.06 0.41 -0.17 -0.02 0.33 -0.09 16 1 -0.16 0.41 -0.04 0.02 -0.04 0.00 -0.03 0.34 -0.13 22 23 24 AU AU AG Frequencies -- 1267.0676 1367.8773 1391.5249 Red. masses -- 1.3422 1.4596 1.8724 Frc consts -- 1.2696 1.6091 2.1361 IR Inten -- 6.2173 2.9350 0.0000 Raman Activ -- 0.0000 0.0000 23.8706 Depolar (P) -- 0.0000 0.0000 0.2105 Depolar (U) -- 0.0000 0.0000 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.10 -0.01 0.00 0.01 0.08 0.13 2 1 0.00 0.02 -0.01 0.52 -0.05 0.00 0.00 0.04 0.17 3 6 -0.05 -0.06 0.03 -0.05 0.01 -0.06 -0.01 -0.03 -0.08 4 1 -0.01 0.22 -0.16 -0.10 -0.13 0.00 0.11 0.12 0.05 5 1 0.11 0.38 -0.11 -0.21 -0.18 0.00 -0.40 -0.16 0.00 6 6 0.04 -0.07 0.03 -0.05 0.00 0.06 0.00 -0.04 -0.08 7 1 -0.04 0.40 -0.11 -0.17 0.21 0.00 0.37 -0.23 -0.01 8 1 0.05 0.21 -0.16 -0.07 0.15 0.00 -0.09 0.14 0.05 9 6 0.00 0.03 -0.02 0.10 -0.01 0.00 -0.01 -0.08 -0.13 10 1 0.00 0.02 -0.01 0.52 -0.05 0.00 0.00 -0.04 -0.17 11 6 -0.05 -0.06 0.03 -0.05 0.01 -0.06 0.01 0.03 0.08 12 1 -0.01 0.22 -0.16 -0.10 -0.13 0.00 -0.11 -0.12 -0.05 13 1 0.11 0.38 -0.11 -0.21 -0.18 0.00 0.40 0.16 0.00 14 6 0.04 -0.07 0.03 -0.05 0.00 0.06 0.00 0.04 0.08 15 1 -0.04 0.40 -0.11 -0.17 0.21 0.00 -0.37 0.23 0.01 16 1 0.05 0.21 -0.16 -0.07 0.15 0.00 0.09 -0.14 -0.05 25 26 27 AG AU AU Frequencies -- 1411.9249 1414.3836 1575.2526 Red. masses -- 1.3653 1.9622 1.4005 Frc consts -- 1.6036 2.3127 2.0476 IR Inten -- 0.0000 1.1735 4.9107 Raman Activ -- 26.1215 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 0.01 0.09 0.14 0.12 -0.01 0.00 2 1 -0.61 0.06 0.00 0.01 0.05 0.17 -0.50 0.05 0.00 3 6 0.05 0.03 0.05 -0.03 -0.05 -0.07 -0.01 0.03 0.02 4 1 0.03 -0.04 0.06 0.11 0.20 -0.02 -0.20 -0.12 -0.20 5 1 0.20 0.06 0.03 -0.39 -0.09 -0.03 -0.14 0.02 0.03 6 6 0.04 -0.04 -0.05 0.02 -0.05 -0.07 -0.02 -0.02 -0.02 7 1 0.19 -0.10 -0.04 0.37 -0.16 -0.04 -0.14 0.01 -0.03 8 1 0.03 0.03 -0.06 -0.07 0.22 -0.01 -0.17 0.16 0.20 9 6 0.07 -0.01 0.00 0.01 0.09 0.14 0.12 -0.01 0.00 10 1 0.61 -0.06 0.00 0.01 0.05 0.17 -0.50 0.05 0.00 11 6 -0.05 -0.03 -0.05 -0.03 -0.05 -0.07 -0.01 0.03 0.02 12 1 -0.03 0.04 -0.06 0.11 0.20 -0.02 -0.20 -0.12 -0.20 13 1 -0.20 -0.06 -0.03 -0.39 -0.09 -0.03 -0.14 0.02 0.03 14 6 -0.04 0.04 0.05 0.02 -0.05 -0.07 -0.02 -0.02 -0.02 15 1 -0.19 0.10 0.04 0.37 -0.16 -0.04 -0.14 0.01 -0.03 16 1 -0.03 -0.03 0.06 -0.07 0.22 -0.01 -0.17 0.16 0.20 28 29 30 AG AU AU Frequencies -- 1605.9622 1677.7216 1679.4482 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8902 2.3756 2.0327 IR Inten -- 0.0000 0.1979 11.5164 Raman Activ -- 18.3228 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.00 -0.09 0.01 0.00 0.00 0.02 0.02 2 1 0.30 -0.03 0.00 0.21 -0.02 0.00 0.00 0.01 0.03 3 6 0.00 0.00 -0.02 0.07 -0.01 0.03 -0.06 -0.01 -0.03 4 1 0.20 0.08 0.28 -0.08 -0.01 -0.29 0.16 0.09 0.31 5 1 0.25 -0.11 -0.01 -0.33 0.14 0.02 0.32 -0.11 -0.04 6 6 0.00 0.00 0.02 0.07 0.00 -0.03 0.05 -0.02 -0.03 7 1 0.26 0.06 0.00 -0.35 -0.08 -0.02 -0.33 -0.05 -0.03 8 1 0.18 -0.12 -0.29 -0.08 0.03 0.29 -0.14 0.12 0.31 9 6 0.10 -0.01 0.00 -0.09 0.01 0.00 0.00 0.02 0.02 10 1 -0.30 0.03 0.00 0.21 -0.02 0.00 0.00 0.01 0.03 11 6 0.00 0.00 0.02 0.07 -0.01 0.03 -0.06 -0.01 -0.03 12 1 -0.20 -0.08 -0.28 -0.08 -0.01 -0.29 0.16 0.09 0.31 13 1 -0.25 0.11 0.01 -0.33 0.14 0.02 0.32 -0.11 -0.04 14 6 0.00 0.00 -0.02 0.07 0.00 -0.03 0.05 -0.02 -0.03 15 1 -0.26 -0.06 0.00 -0.35 -0.08 -0.02 -0.33 -0.05 -0.03 16 1 -0.18 0.12 0.29 -0.08 0.03 0.29 -0.14 0.12 0.31 31 32 33 AG AG AU Frequencies -- 1680.6966 1732.0579 3299.2123 Red. masses -- 1.2186 2.5179 1.0605 Frc consts -- 2.0281 4.4505 6.8008 IR Inten -- 0.0000 0.0000 18.9958 Raman Activ -- 18.7498 3.3462 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.20 0.02 0.00 0.00 -0.01 -0.02 2 1 0.00 -0.02 -0.03 0.34 -0.03 0.00 0.01 0.13 0.25 3 6 0.06 0.01 0.03 0.12 0.01 0.03 -0.03 0.01 -0.01 4 1 -0.16 -0.08 -0.32 -0.03 -0.05 -0.22 0.31 -0.16 -0.16 5 1 -0.31 0.11 0.04 -0.31 0.07 0.06 0.02 0.07 0.25 6 6 -0.05 0.02 0.03 0.11 -0.04 -0.03 0.03 0.00 -0.01 7 1 0.33 0.05 0.04 -0.32 -0.01 -0.06 0.00 0.07 0.25 8 1 0.14 -0.11 -0.32 -0.01 0.05 0.22 -0.33 -0.10 -0.15 9 6 0.00 0.02 0.02 0.20 -0.02 0.00 0.00 -0.01 -0.02 10 1 0.00 0.02 0.03 -0.34 0.03 0.00 0.01 0.13 0.25 11 6 -0.06 -0.01 -0.03 -0.12 -0.01 -0.03 -0.03 0.01 -0.01 12 1 0.16 0.08 0.32 0.03 0.05 0.22 0.31 -0.16 -0.16 13 1 0.31 -0.11 -0.04 0.31 -0.07 -0.06 0.02 0.07 0.25 14 6 0.05 -0.02 -0.03 -0.11 0.04 0.03 0.03 0.00 -0.01 15 1 -0.33 -0.05 -0.04 0.32 0.01 0.06 0.00 0.07 0.25 16 1 -0.14 0.11 0.32 0.01 -0.05 -0.22 -0.33 -0.10 -0.15 34 35 36 AG AG AU Frequencies -- 3299.7106 3304.0019 3306.0743 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8398 6.8074 IR Inten -- 0.0000 0.0000 42.1372 Raman Activ -- 48.6631 148.6644 0.0000 Depolar (P) -- 0.7500 0.2700 0.0000 Depolar (U) -- 0.8571 0.4252 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.02 -0.18 -0.34 0.00 0.00 0.00 3 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.03 0.00 0.02 4 1 0.31 -0.16 -0.16 -0.28 0.15 0.14 -0.30 0.15 0.15 5 1 0.02 0.09 0.31 -0.02 -0.07 -0.22 -0.03 -0.09 -0.33 6 6 -0.03 0.00 0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 7 1 0.00 -0.09 -0.31 0.00 -0.07 -0.22 0.00 0.09 0.33 8 1 0.33 0.10 0.15 0.30 0.09 0.14 -0.32 -0.10 -0.15 9 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.18 0.34 0.00 0.00 0.00 11 6 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.00 0.02 12 1 -0.31 0.16 0.16 0.28 -0.15 -0.14 -0.30 0.15 0.15 13 1 -0.02 -0.09 -0.31 0.02 0.07 0.22 -0.03 -0.09 -0.33 14 6 0.03 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 15 1 0.00 0.09 0.31 0.00 0.07 0.22 0.00 0.09 0.33 16 1 -0.33 -0.10 -0.15 -0.30 -0.09 -0.14 -0.32 -0.10 -0.15 37 38 39 AU AG AU Frequencies -- 3316.8723 3319.4619 3372.5404 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4695 IR Inten -- 26.5921 0.0000 6.2313 Raman Activ -- 0.0000 320.4273 0.0000 Depolar (P) -- 0.0000 0.1411 0.0000 Depolar (U) -- 0.0000 0.2472 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 0.00 -0.02 -0.04 0.00 0.00 0.00 2 1 0.03 0.29 0.55 0.03 0.26 0.49 0.00 0.00 0.00 3 6 0.01 0.00 0.02 0.01 0.00 0.02 0.02 -0.02 -0.04 4 1 -0.07 0.03 0.04 -0.12 0.06 0.06 -0.28 0.14 0.13 5 1 -0.02 -0.06 -0.21 -0.02 -0.07 -0.26 0.04 0.09 0.35 6 6 -0.01 0.00 0.02 -0.01 0.00 0.02 0.02 0.02 0.04 7 1 0.00 -0.06 -0.21 0.01 -0.07 -0.26 0.01 -0.10 -0.35 8 1 0.08 0.02 0.04 0.13 0.04 0.06 -0.30 -0.09 -0.13 9 6 0.00 -0.03 -0.05 0.00 0.02 0.04 0.00 0.00 0.00 10 1 0.03 0.29 0.55 -0.03 -0.26 -0.49 0.00 0.00 0.00 11 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.02 -0.04 12 1 -0.07 0.03 0.04 0.12 -0.06 -0.06 -0.28 0.14 0.13 13 1 -0.02 -0.06 -0.21 0.02 0.07 0.26 0.04 0.09 0.35 14 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.02 0.02 0.04 15 1 0.00 -0.06 -0.21 -0.01 0.07 0.26 0.01 -0.10 -0.35 16 1 0.08 0.02 0.04 -0.13 -0.04 -0.06 -0.30 -0.09 -0.13 40 41 42 AG AG AU Frequencies -- 3378.1649 3378.5306 3383.0437 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0000 0.0000 43.2757 Raman Activ -- 124.7731 93.2349 0.0000 Depolar (P) -- 0.6438 0.7500 0.0000 Depolar (U) -- 0.7833 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 2 1 0.01 0.08 0.15 0.00 0.00 0.00 -0.01 -0.08 -0.15 3 6 0.02 -0.02 -0.04 -0.02 0.02 0.04 -0.02 0.02 0.04 4 1 -0.27 0.14 0.13 0.27 -0.13 -0.12 0.26 -0.13 -0.12 5 1 0.04 0.09 0.34 -0.04 -0.09 -0.36 -0.04 -0.09 -0.35 6 6 -0.02 -0.01 -0.04 -0.02 -0.02 -0.04 0.02 0.01 0.04 7 1 -0.02 0.10 0.34 -0.01 0.10 0.37 0.02 -0.10 -0.35 8 1 0.29 0.08 0.12 0.29 0.08 0.12 -0.28 -0.08 -0.12 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 10 1 -0.01 -0.08 -0.15 0.00 0.00 0.00 -0.01 -0.08 -0.15 11 6 -0.02 0.02 0.04 0.02 -0.02 -0.04 -0.02 0.02 0.04 12 1 0.27 -0.14 -0.13 -0.27 0.13 0.12 0.26 -0.13 -0.12 13 1 -0.04 -0.09 -0.34 0.04 0.09 0.36 -0.04 -0.09 -0.35 14 6 0.02 0.01 0.04 0.02 0.02 0.04 0.02 0.01 0.04 15 1 0.02 -0.10 -0.34 0.01 -0.10 -0.37 0.02 -0.10 -0.35 16 1 -0.29 -0.08 -0.12 -0.29 -0.08 -0.12 -0.28 -0.08 -0.12 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 393.14442 447.42355 730.19533 X 0.09140 0.99562 0.01944 Y 0.98788 -0.09311 0.12415 Z -0.12542 -0.00786 0.99207 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11862 Rotational constants (GHZ): 4.59053 4.03363 2.47159 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.8 (Joules/Mol) 95.77195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.69 603.08 607.18 715.18 (Kelvin) 759.77 827.00 1260.63 1261.29 1302.37 1308.81 1466.36 1564.24 1578.57 1593.29 1633.53 1636.22 1676.00 1758.09 1794.54 1823.03 1968.07 2002.09 2031.44 2034.98 2266.43 2310.62 2413.86 2416.35 2418.14 2492.04 4746.82 4747.54 4753.72 4756.70 4772.23 4775.96 4852.33 4860.42 4860.95 4867.44 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 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 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813907D-57 -57.089425 -131.453260 Total V=0 0.129366D+14 13.111820 30.191080 Vib (Bot) 0.217058D-69 -69.663424 -160.405962 Vib (Bot) 1 0.947982D+00 -0.023200 -0.053420 Vib (Bot) 2 0.451470D+00 -0.345371 -0.795247 Vib (Bot) 3 0.419170D+00 -0.377610 -0.869478 Vib (Bot) 4 0.415432D+00 -0.381500 -0.878436 Vib (Bot) 5 0.331497D+00 -0.479520 -1.104135 Vib (Bot) 6 0.303402D+00 -0.517982 -1.192697 Vib (Bot) 7 0.266488D+00 -0.574322 -1.322426 Vib (V=0) 0.345001D+01 0.537821 1.238378 Vib (V=0) 1 0.157176D+01 0.196386 0.452196 Vib (V=0) 2 0.117367D+01 0.069544 0.160132 Vib (V=0) 3 0.115246D+01 0.061626 0.141898 Vib (V=0) 4 0.115006D+01 0.060722 0.139818 Vib (V=0) 5 0.109991D+01 0.041357 0.095227 Vib (V=0) 6 0.108485D+01 0.035371 0.081444 Vib (V=0) 7 0.106658D+01 0.027994 0.064460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128293D+06 5.108201 11.762068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003901 0.000037718 -0.000011235 2 1 -0.000000053 -0.000000526 -0.000001055 3 6 -0.000000936 -0.000031339 0.000009297 4 1 0.000001192 0.000003062 -0.000004573 5 1 0.000005362 0.000014957 -0.000002845 6 6 -0.000004869 -0.000030337 0.000009767 7 1 -0.000002595 0.000015584 -0.000003036 8 1 -0.000000849 0.000003084 -0.000004570 9 6 -0.000003901 -0.000037718 0.000011235 10 1 0.000000053 0.000000526 0.000001055 11 6 0.000000936 0.000031339 -0.000009297 12 1 -0.000001192 -0.000003062 0.000004573 13 1 -0.000005362 -0.000014957 0.000002845 14 6 0.000004869 0.000030337 -0.000009767 15 1 0.000002595 -0.000015584 0.000003036 16 1 0.000000849 -0.000003084 0.000004570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037718 RMS 0.000013318 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 --- -0.28940 0.00360 0.01203 0.01544 0.01582 Eigenvalues --- 0.02347 0.02414 0.03180 0.03516 0.04119 Eigenvalues --- 0.04489 0.05140 0.05555 0.06031 0.06081 Eigenvalues --- 0.08185 0.09063 0.10241 0.10574 0.10630 Eigenvalues --- 0.11345 0.17519 0.17941 0.18297 0.19030 Eigenvalues --- 0.19106 0.24832 0.25959 0.31220 0.36052 Eigenvalues --- 0.45860 0.54197 0.68506 0.72705 0.90152 Eigenvalues --- 1.01488 1.01906 1.02345 1.11836 1.23952 Eigenvalues --- 1.24668 1.36231 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: Y14 Y6 Y3 Y11 X9 1 0.47026 0.47026 -0.45706 -0.45706 0.13364 X1 Z3 Z11 Z14 Z6 1 0.13364 0.12594 0.12594 -0.12483 -0.12483 Angle between quadratic step and forces= 45.80 degrees. ClnCor: largest displacement from symmetrization is 4.56D-13 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.25419 0.00000 0.00000 0.00001 0.00001 0.25420 Y1 2.69902 0.00004 0.00000 0.00012 0.00012 2.69914 Z1 0.22333 -0.00001 0.00000 0.00001 0.00001 0.22335 X2 0.35648 0.00000 0.00000 0.00001 0.00001 0.35649 Y2 3.64084 0.00000 0.00000 0.00011 0.00011 3.64095 Z2 2.02218 0.00000 0.00000 0.00002 0.00002 2.02220 X3 -2.10896 0.00000 0.00000 0.00004 0.00004 -2.10893 Y3 1.98580 -0.00003 0.00000 -0.00019 -0.00019 1.98561 Z3 -0.67051 0.00001 0.00000 0.00007 0.00007 -0.67045 X4 -3.76738 0.00000 0.00000 -0.00001 -0.00001 -3.76739 Y4 2.84792 0.00000 0.00000 -0.00008 -0.00008 2.84783 Z4 0.13001 0.00000 0.00000 -0.00013 -0.00013 0.12988 X5 -2.30745 0.00001 0.00000 0.00022 0.00022 -2.30723 Y5 1.48834 0.00001 0.00000 0.00015 0.00015 1.48849 Z5 -2.62859 0.00000 0.00000 -0.00005 -0.00005 -2.62864 X6 2.42985 0.00000 0.00000 -0.00007 -0.00007 2.42978 Y6 1.56130 -0.00003 0.00000 -0.00017 -0.00017 1.56112 Z6 -0.70633 0.00001 0.00000 0.00007 0.00007 -0.70627 X7 2.50198 0.00000 0.00000 -0.00019 -0.00019 2.50180 Y7 1.03852 0.00002 0.00000 0.00019 0.00019 1.03871 Z7 -2.66655 0.00000 0.00000 -0.00004 -0.00004 -2.66659 X8 4.23168 0.00000 0.00000 -0.00001 -0.00001 4.23167 Y8 2.09979 0.00000 0.00000 -0.00008 -0.00008 2.09971 Z8 0.06687 0.00000 0.00000 -0.00013 -0.00013 0.06675 X9 -0.25419 0.00000 0.00000 -0.00001 -0.00001 -0.25420 Y9 -2.69902 -0.00004 0.00000 -0.00012 -0.00012 -2.69914 Z9 -0.22333 0.00001 0.00000 -0.00001 -0.00001 -0.22335 X10 -0.35648 0.00000 0.00000 -0.00001 -0.00001 -0.35649 Y10 -3.64084 0.00000 0.00000 -0.00011 -0.00011 -3.64095 Z10 -2.02218 0.00000 0.00000 -0.00002 -0.00002 -2.02220 X11 2.10896 0.00000 0.00000 -0.00004 -0.00004 2.10893 Y11 -1.98580 0.00003 0.00000 0.00019 0.00019 -1.98561 Z11 0.67051 -0.00001 0.00000 -0.00007 -0.00007 0.67045 X12 3.76738 0.00000 0.00000 0.00001 0.00001 3.76739 Y12 -2.84792 0.00000 0.00000 0.00008 0.00008 -2.84783 Z12 -0.13001 0.00000 0.00000 0.00013 0.00013 -0.12988 X13 2.30745 -0.00001 0.00000 -0.00022 -0.00022 2.30723 Y13 -1.48834 -0.00001 0.00000 -0.00015 -0.00015 -1.48849 Z13 2.62859 0.00000 0.00000 0.00005 0.00005 2.62864 X14 -2.42985 0.00000 0.00000 0.00007 0.00007 -2.42978 Y14 -1.56130 0.00003 0.00000 0.00017 0.00017 -1.56112 Z14 0.70633 -0.00001 0.00000 -0.00007 -0.00007 0.70627 X15 -2.50198 0.00000 0.00000 0.00019 0.00019 -2.50180 Y15 -1.03852 -0.00002 0.00000 -0.00019 -0.00019 -1.03871 Z15 2.66655 0.00000 0.00000 0.00004 0.00004 2.66659 X16 -4.23168 0.00000 0.00000 0.00001 0.00001 -4.23167 Y16 -2.09979 0.00000 0.00000 0.00008 0.00008 -2.09971 Z16 -0.06687 0.00000 0.00000 0.00013 0.00013 -0.06675 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-2.491730D-08 Optimization completed. -- Stationary point found. 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A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:57:14 2015.