Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90692/Gau-4261.inp" -scrdir="/home/scan-user-1/run/90692/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4262. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6730363.cx1b/rwf ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 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; ---------------- anti2_FREQ_3-21G ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95624 -0.21895 -0.14653 C -1.8702 0.45418 0.16909 H -2.97488 -1.29341 -0.15382 H -3.87296 0.27455 -0.40775 H -1.89026 1.53091 0.16536 C -0.54387 -0.16975 0.5274 C 0.54387 0.16975 -0.5274 H -0.64951 -1.24674 0.60256 H -0.21005 0.19759 1.49283 H 0.21005 -0.19759 -1.49283 H 0.64951 1.24674 -0.60256 C 1.8702 -0.45418 -0.16909 C 2.95624 0.21895 0.14653 H 1.89026 -1.53091 -0.16536 H 3.87296 -0.27455 0.40775 H 2.97488 1.29341 0.15382 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 -2.956243 -0.218949 -0.146530 2 6 0 -1.870201 0.454176 0.169087 3 1 0 -2.974882 -1.293409 -0.153823 4 1 0 -3.872959 0.274552 -0.407748 5 1 0 -1.890260 1.530907 0.165356 6 6 0 -0.543872 -0.169748 0.527397 7 6 0 0.543872 0.169748 -0.527397 8 1 0 -0.649511 -1.246742 0.602559 9 1 0 -0.210047 0.197587 1.492832 10 1 0 0.210047 -0.197587 -1.492832 11 1 0 0.649511 1.246742 -0.602559 12 6 0 1.870201 -0.454176 -0.169087 13 6 0 2.956243 0.218949 0.146530 14 1 0 1.890260 -1.530907 -0.165356 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.074646 2.092521 0.000000 4 H 1.073380 2.091900 1.824698 0.000000 5 H 2.072581 1.076924 3.042210 2.416189 0.000000 6 C 2.505221 1.508912 2.763418 3.486361 2.199104 7 C 3.542168 2.528584 3.829101 4.419694 2.873614 8 H 2.634105 2.138014 2.445740 3.704818 3.073424 9 H 3.225307 2.138749 3.546668 4.127354 2.522508 10 H 3.440695 2.741204 3.624575 4.251031 3.185681 11 H 3.918887 2.751825 4.448590 4.629885 2.668497 12 C 4.832225 3.863944 4.917252 5.794125 4.265380 13 C 5.935919 4.832225 6.128269 6.851884 5.020974 14 H 5.020974 4.265380 4.870948 6.044264 4.876105 15 H 6.851884 5.794125 6.945959 7.808059 6.044264 16 H 6.128269 4.917252 6.495072 6.945959 4.870948 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.084769 2.169656 0.000000 9 H 1.085559 2.156501 1.752655 0.000000 10 H 2.156501 1.085559 2.496043 3.040860 0.000000 11 H 2.169656 1.084769 3.058959 2.496043 1.752655 12 C 2.528584 1.508912 2.751825 2.741204 2.138749 13 C 3.542168 2.505221 3.918887 3.440695 3.225307 14 H 2.873614 2.199104 2.668497 3.185681 2.522508 15 H 4.419694 3.486361 4.629885 4.251031 4.127354 16 H 3.829101 2.763418 4.448590 3.624575 3.546668 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072581 0.000000 15 H 3.704818 2.091900 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042210 1.824698 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 -2.956243 -0.218949 -0.146530 2 6 0 -1.870201 0.454176 0.169087 3 1 0 -2.974882 -1.293409 -0.153823 4 1 0 -3.872959 0.274552 -0.407748 5 1 0 -1.890260 1.530907 0.165356 6 6 0 -0.543872 -0.169748 0.527397 7 6 0 0.543872 0.169748 -0.527397 8 1 0 -0.649511 -1.246742 0.602559 9 1 0 -0.210047 0.197587 1.492832 10 1 0 0.210047 -0.197587 -1.492832 11 1 0 0.649511 1.246742 -0.602559 12 6 0 1.870201 -0.454176 -0.169087 13 6 0 2.956243 0.218949 0.146530 14 1 0 1.890260 -1.530907 -0.165356 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053262 1.3639166 1.3466840 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 213.0976924029 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= 6.50D-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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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) = -231.692535279 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 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= 2.10D+01 2.73D+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= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 9.49D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 27 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= 1.81D+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= 4.27D-02 3.92D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.83D-03 1.01D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.79D-05 1.97D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-07 9.06D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.93D-09 7.51D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.69D-11 8.57D-07. 16 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.18D-13 6.10D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.96D-16 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 57.78 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.544571 0.399805 0.396010 -0.040980 -0.080102 2 C 0.544571 5.268853 -0.054808 -0.051141 0.398238 0.273842 3 H 0.399805 -0.054808 0.469531 -0.021668 0.002310 -0.001951 4 H 0.396010 -0.051141 -0.021668 0.466151 -0.002115 0.002628 5 H -0.040980 0.398238 0.002310 -0.002115 0.459301 -0.040147 6 C -0.080102 0.273842 -0.001951 0.002628 -0.040147 5.462989 7 C 0.000763 -0.082180 0.000056 -0.000070 -0.000137 0.234554 8 H 0.001785 -0.049643 0.002263 0.000055 0.002211 0.391661 9 H 0.000950 -0.045509 0.000058 -0.000059 -0.000553 0.382656 10 H 0.000918 0.000959 0.000062 -0.000010 0.000209 -0.049134 11 H 0.000182 -0.000107 0.000003 0.000000 0.001403 -0.043498 12 C -0.000055 0.004460 -0.000001 0.000001 -0.000032 -0.082180 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000137 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000763 0.001785 0.000950 0.000918 0.000182 -0.000055 2 C -0.082180 -0.049643 -0.045509 0.000959 -0.000107 0.004460 3 H 0.000056 0.002263 0.000058 0.000062 0.000003 -0.000001 4 H -0.000070 0.000055 -0.000059 -0.000010 0.000000 0.000001 5 H -0.000137 0.002211 -0.000553 0.000209 0.001403 -0.000032 6 C 0.234554 0.391661 0.382656 -0.049134 -0.043498 -0.082180 7 C 5.462989 -0.043498 -0.049134 0.382656 0.391661 0.273842 8 H -0.043498 0.499274 -0.022574 -0.001045 0.002813 -0.000107 9 H -0.049134 -0.022574 0.500985 0.003368 -0.001045 0.000959 10 H 0.382656 -0.001045 0.003368 0.500985 -0.022574 -0.045509 11 H 0.391661 0.002813 -0.001045 -0.022574 0.499274 -0.049643 12 C 0.273842 -0.000107 0.000959 -0.045509 -0.049643 5.268853 13 C -0.080102 0.000182 0.000918 0.000950 0.001785 0.544571 14 H -0.040147 0.001403 0.000209 -0.000553 0.002211 0.398238 15 H 0.002628 0.000000 -0.000010 -0.000059 0.000055 -0.051141 16 H -0.001951 0.000003 0.000062 0.000058 0.002263 -0.054808 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 C -0.080102 -0.040147 0.002628 -0.001951 8 H 0.000182 0.001403 0.000000 0.000003 9 H 0.000918 0.000209 -0.000010 0.000062 10 H 0.000950 -0.000553 -0.000059 0.000058 11 H 0.001785 0.002211 0.000055 0.002263 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken charges: 1 1 C -0.419405 2 C -0.207448 3 H 0.204339 4 H 0.210218 5 H 0.220290 6 C -0.451931 7 C -0.451931 8 H 0.215216 9 H 0.228721 10 H 0.228721 11 H 0.215216 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 2 C 0.012842 6 C -0.007994 7 C -0.007994 12 C 0.012842 13 C -0.004848 APT charges: 1 1 C -0.143437 2 C 0.024144 3 H 0.036942 4 H 0.029274 5 H 0.011293 6 C 0.081290 7 C 0.081290 8 H -0.020739 9 H -0.018766 10 H -0.018766 11 H -0.020739 12 C 0.024144 13 C -0.143437 14 H 0.011293 15 H 0.029274 16 H 0.036942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077221 2 C 0.035436 6 C 0.041785 7 C 0.041785 12 C 0.035436 13 C -0.077221 Electronic spatial extent (au): = 910.2376 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 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= -1018.0952 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= 36.2173 YYYX= 1.7141 YYYZ= 0.1251 ZZZX= 1.0228 ZZZY= 1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= 0.6187 ZZXY= 0.2038 N-N= 2.130976924029D+02 E-N=-9.643705944922D+02 KE= 2.312831629746D+02 Symmetry AG KE= 1.171603292911D+02 Symmetry AU KE= 1.141228336835D+02 Exact polarizability: 85.791 10.679 54.907 11.169 2.520 32.642 Approx polarizability: 61.361 9.976 50.810 9.479 3.057 29.387 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 --- -5.6602 -2.3496 -2.0808 -0.0010 -0.0009 -0.0008 Low frequencies --- 71.1985 85.6861 116.1461 Diagonal vibrational polarizability: 1.3848363 0.6885737 4.7876165 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 -- 71.1985 85.6861 116.1461 Red. masses -- 2.6544 2.7317 2.4547 Frc consts -- 0.0079 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3536 Depolar (P) -- 0.0000 0.0000 0.7423 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 0.13 -0.02 -0.10 2 6 0.02 0.00 -0.10 0.06 0.00 0.04 0.03 0.04 0.12 3 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 0.24 -0.02 -0.27 4 1 -0.07 -0.05 0.24 0.01 0.33 0.12 0.11 -0.07 -0.11 5 1 0.06 0.00 -0.33 0.20 0.01 0.13 -0.06 0.04 0.29 6 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 0.09 0.10 7 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 -0.09 -0.10 8 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 0.07 0.10 0.28 9 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 0.18 0.25 -0.01 10 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 -0.18 -0.25 0.01 11 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 -0.07 -0.10 -0.28 12 6 0.02 0.00 -0.10 0.06 0.00 0.04 -0.03 -0.04 -0.12 13 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 -0.13 0.02 0.10 14 1 0.06 0.00 -0.33 0.20 0.01 0.13 0.06 -0.04 -0.29 15 1 -0.07 -0.05 0.24 0.01 0.33 0.12 -0.11 0.07 0.11 16 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 -0.24 0.02 0.27 4 5 6 AU AG AG Frequencies -- 248.8326 376.4966 444.6728 Red. masses -- 1.7818 2.5306 1.9625 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4340 0.0000 0.0000 Raman Activ -- 0.0000 11.2645 6.8855 Depolar (P) -- 0.0000 0.4791 0.5543 Depolar (U) -- 0.0000 0.6479 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.16 0.00 0.02 0.07 -0.05 0.04 2 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 3 1 0.16 -0.04 -0.27 0.12 0.00 0.28 0.37 -0.05 -0.02 4 1 -0.09 -0.10 0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 5 1 -0.17 0.01 0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 6 6 0.03 0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 7 6 0.03 0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 8 1 0.04 0.03 -0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 9 1 0.10 -0.05 -0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 10 1 0.10 -0.05 -0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 11 1 0.04 0.03 -0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 6 0.01 -0.04 0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 14 1 -0.17 0.01 0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 15 1 -0.09 -0.10 0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 16 1 0.16 -0.04 -0.27 -0.12 0.00 -0.28 -0.37 0.05 0.02 7 8 9 AU AG AU Frequencies -- 505.5425 682.2948 744.7816 Red. masses -- 1.9491 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7357 0.0000 32.9095 Raman Activ -- 0.0000 23.8542 0.0000 Depolar (P) -- 0.0000 0.5540 0.0000 Depolar (U) -- 0.0000 0.7130 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 2 6 0.00 0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 3 1 0.32 -0.03 0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 4 1 0.01 -0.26 -0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 5 1 0.02 0.13 -0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 6 6 -0.10 -0.06 -0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 7 6 -0.10 -0.06 -0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 8 1 -0.29 -0.06 -0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 9 1 -0.05 -0.28 0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 10 1 -0.05 -0.28 0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 11 1 -0.29 -0.06 -0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 12 6 0.00 0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 13 6 0.10 -0.03 0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 0.02 0.13 -0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 15 1 0.01 -0.26 -0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 16 1 0.32 -0.03 0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 10 11 12 AU AU AG Frequencies -- 854.5565 975.4234 1027.8773 Red. masses -- 1.2447 2.9021 1.7806 Frc consts -- 0.5355 1.6269 1.1084 IR Inten -- 5.0361 0.3721 0.0000 Raman Activ -- 0.0000 0.0000 9.6761 Depolar (P) -- 0.0000 0.0000 0.2245 Depolar (U) -- 0.0000 0.0000 0.3667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 2 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 3 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 0.34 0.03 0.05 4 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 5 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 6 6 0.05 0.05 0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 7 6 0.05 0.05 0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 8 1 0.04 0.01 -0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 9 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 0.08 0.04 0.02 10 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 11 1 0.04 0.01 -0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 12 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 13 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 14 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 15 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 16 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 13 14 15 AG AG AU Frequencies -- 1050.5209 1095.2076 1112.1322 Red. masses -- 2.8327 1.6686 1.2405 Frc consts -- 1.8419 1.1792 0.9040 IR Inten -- 0.0000 0.0000 153.0324 Raman Activ -- 14.2516 9.5215 0.0000 Depolar (P) -- 0.5901 0.2238 0.0000 Depolar (U) -- 0.7422 0.3657 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 2 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 3 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.06 0.15 0.00 -0.56 4 1 -0.06 0.00 0.01 -0.04 0.12 0.44 0.10 0.01 -0.31 5 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 6 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 7 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 8 1 0.15 0.07 -0.32 -0.21 0.01 -0.12 -0.02 0.00 0.00 9 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 10 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 11 1 -0.15 -0.07 0.32 0.21 -0.01 0.12 -0.02 0.00 0.00 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 13 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 14 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 15 1 0.06 0.00 -0.01 0.04 -0.12 -0.44 0.10 0.01 -0.31 16 1 0.12 0.02 0.03 0.20 0.02 -0.06 0.15 0.00 -0.56 16 17 18 AG AU AG Frequencies -- 1113.7009 1160.2225 1175.0380 Red. masses -- 1.2592 1.1756 1.3871 Frc consts -- 0.9202 0.9323 1.1284 IR Inten -- 0.0000 1.9217 0.0000 Raman Activ -- 4.6230 0.0000 18.2185 Depolar (P) -- 0.5570 0.0000 0.6273 Depolar (U) -- 0.7155 0.0000 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 -0.02 0.00 0.05 2 6 0.00 -0.01 0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 3 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 -0.05 0.00 0.08 4 1 -0.07 -0.03 0.18 0.00 0.13 0.35 0.10 0.01 -0.34 5 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 -0.20 0.01 0.54 6 6 0.00 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.05 7 6 0.00 0.00 0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 8 1 0.07 0.00 0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 9 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 0.02 -0.06 0.07 10 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 11 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 0.02 0.01 0.05 12 6 0.00 0.01 -0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 14 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 0.20 -0.01 -0.54 15 1 0.07 0.03 -0.18 0.00 0.13 0.35 -0.10 -0.01 0.34 16 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 0.05 0.00 -0.08 19 20 21 AU AG AU Frequencies -- 1177.2475 1305.5472 1377.4646 Red. masses -- 1.2544 1.9288 1.3244 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6407 0.0000 1.7947 Raman Activ -- 0.0000 4.8443 0.0000 Depolar (P) -- 0.0000 0.7367 0.0000 Depolar (U) -- 0.0000 0.8484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 2 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 3 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 4 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 5 1 0.38 -0.04 -0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 6 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 7 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 8 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 9 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 10 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 11 1 0.24 -0.01 -0.10 -0.16 0.13 -0.27 -0.40 0.09 -0.02 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 14 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 15 1 -0.20 -0.20 0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 16 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 22 23 24 AU AG AU Frequencies -- 1429.7968 1443.5153 1469.5876 Red. masses -- 1.2820 1.1097 1.2536 Frc consts -- 1.5442 1.3623 1.5952 IR Inten -- 0.3821 0.0000 1.1950 Raman Activ -- 0.0000 75.1867 0.0000 Depolar (P) -- 0.0000 0.5867 0.0000 Depolar (U) -- 0.0000 0.7396 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 2 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 3 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 4 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 5 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 6 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 7 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 8 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 9 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 10 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 11 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.02 12 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 13 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 14 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 15 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 16 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 25 26 27 AG AG AG Frequencies -- 1471.1846 1497.7389 1613.8057 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6149 1.7265 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2822 9.8805 42.4537 Depolar (P) -- 0.2645 0.5650 0.4638 Depolar (U) -- 0.4184 0.7220 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 2 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.02 3 1 0.26 0.07 0.07 0.05 0.00 -0.02 0.40 -0.01 0.12 4 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 5 1 -0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 -0.02 0.06 6 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 7 6 0.02 0.03 0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 8 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 9 1 0.24 0.01 -0.12 0.41 0.00 -0.16 0.05 -0.14 0.04 10 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 -0.05 0.14 -0.04 11 1 0.18 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 12 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 13 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 14 1 0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 0.02 -0.06 15 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.07 16 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 28 29 30 AU AG AU Frequencies -- 1617.2411 1647.0827 1656.2266 Red. masses -- 1.1807 1.0888 1.0989 Frc consts -- 1.8195 1.7404 1.7759 IR Inten -- 2.7024 0.0000 12.6761 Raman Activ -- 0.0000 22.3541 0.0000 Depolar (P) -- 0.0000 0.7448 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 4 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 5 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 6 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 7 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 8 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 9 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 10 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 11 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 12 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 15 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 16 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 31 32 33 AG AU AG Frequencies -- 1855.6394 1858.1529 3198.7659 Red. masses -- 4.0011 4.0485 1.0574 Frc consts -- 8.1175 8.2359 6.3743 IR Inten -- 0.0000 16.8590 0.0000 Raman Activ -- 55.9053 0.0000 141.8230 Depolar (P) -- 0.1643 0.0000 0.1439 Depolar (U) -- 0.2822 0.0000 0.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 2 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 3 1 -0.32 0.17 -0.09 0.32 -0.17 0.09 0.00 0.01 0.00 4 1 0.02 -0.34 0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 5 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 7 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 8 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 0.01 9 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.20 0.50 10 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.50 11 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 15 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3206.0651 3228.9128 3253.1491 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7732 6.8887 IR Inten -- 48.1979 0.0000 24.1233 Raman Activ -- 0.0000 111.2628 0.0000 Depolar (P) -- 0.0000 0.7447 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 5 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 6 6 0.01 -0.02 0.04 -0.01 -0.06 -0.03 0.02 0.06 0.03 7 6 0.01 -0.02 0.04 0.01 0.06 0.03 0.02 0.06 0.03 8 1 0.05 0.46 -0.02 0.05 0.56 -0.04 -0.05 -0.52 0.04 9 1 -0.17 -0.19 -0.47 0.13 0.13 0.37 -0.14 -0.15 -0.40 10 1 -0.17 -0.19 -0.47 -0.13 -0.13 -0.37 -0.14 -0.15 -0.40 11 1 0.05 0.46 -0.02 -0.05 -0.56 0.04 -0.05 -0.52 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.14 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 37 38 39 AG AU AU Frequencies -- 3302.9863 3304.2247 3315.9280 Red. masses -- 1.0705 1.0693 1.0848 Frc consts -- 6.8809 6.8787 7.0275 IR Inten -- 0.0000 41.3741 12.2342 Raman Activ -- 49.0261 0.0000 0.0000 Depolar (P) -- 0.6364 0.0000 0.0000 Depolar (U) -- 0.7778 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 2 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 3 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 4 1 0.30 -0.17 0.08 0.31 -0.17 0.09 0.22 -0.13 0.06 5 1 -0.01 0.54 0.00 -0.01 0.50 0.00 0.01 -0.45 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.05 0.00 0.01 0.11 -0.01 -0.01 -0.05 0.00 9 1 0.01 0.01 0.03 0.02 0.02 0.06 -0.02 -0.01 -0.04 10 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 -0.02 -0.01 -0.04 11 1 0.00 -0.05 0.00 0.01 0.11 -0.01 -0.01 -0.05 0.00 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 13 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 14 1 0.01 -0.54 0.00 -0.01 0.50 0.00 0.01 -0.45 0.00 15 1 -0.30 0.17 -0.08 0.31 -0.17 0.09 0.22 -0.13 0.06 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 40 41 42 AG AG AU Frequencies -- 3315.9340 3385.4224 3385.4729 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0193 7.5218 7.5220 IR Inten -- 0.0000 0.0000 45.3059 Raman Activ -- 253.4978 153.5491 0.0000 Depolar (P) -- 0.1526 0.5935 0.0000 Depolar (U) -- 0.2648 0.7449 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 2 6 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.48 0.00 0.01 0.43 0.00 -0.02 -0.43 0.00 4 1 0.24 -0.14 0.07 -0.47 0.25 -0.13 0.47 -0.25 0.13 5 1 0.01 -0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 12 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 14 1 -0.01 0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 15 1 -0.24 0.14 -0.07 0.47 -0.25 0.13 0.47 -0.25 0.13 16 1 0.00 -0.48 0.00 -0.01 -0.43 0.00 -0.02 -0.43 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.467731323.204931340.13709 X 0.99998 0.00414 0.00570 Y -0.00386 0.99889 -0.04702 Z -0.00589 0.04700 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76333 0.06546 0.06463 Rotational constants (GHZ): 15.90533 1.36392 1.34668 Zero-point vibrational energy 401690.6 (Joules/Mol) 96.00636 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.44 123.28 167.11 358.01 541.69 (Kelvin) 639.78 727.36 981.67 1071.57 1229.51 1403.41 1478.88 1511.46 1575.76 1600.11 1602.37 1669.30 1690.62 1693.79 1878.39 1981.86 2057.16 2076.89 2114.41 2116.70 2154.91 2321.90 2326.85 2369.78 2382.94 2669.85 2673.46 4602.30 4612.81 4645.68 4680.55 4752.25 4754.04 4770.87 4770.88 4870.86 4870.93 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159970 Thermal correction to Enthalpy= 0.160914 Thermal correction to Gibbs Free Energy= 0.121620 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532565 Sum of electronic and thermal Enthalpies= -231.531621 Sum of electronic and thermal Free Energies= -231.570916 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.383 23.385 82.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.605 17.423 16.773 Vibration 1 0.598 1.968 4.120 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.164 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114543D-55 -55.941033 -128.808989 Total V=0 0.270415D+15 14.432030 33.230978 Vib (Bot) 0.244061D-68 -68.612501 -157.986122 Vib (Bot) 1 0.289626D+01 0.461837 1.063419 Vib (Bot) 2 0.240127D+01 0.380442 0.875999 Vib (Bot) 3 0.176103D+01 0.245767 0.565900 Vib (Bot) 4 0.784782D+00 -0.105251 -0.242349 Vib (Bot) 5 0.481405D+00 -0.317490 -0.731047 Vib (Bot) 6 0.387311D+00 -0.411941 -0.948529 Vib (Bot) 7 0.323500D+00 -0.490126 -1.128557 Vib (V=0) 0.576185D+02 1.760562 4.053845 Vib (V=0) 1 0.343910D+01 0.536444 1.235209 Vib (V=0) 2 0.295278D+01 0.470231 1.082746 Vib (V=0) 3 0.233064D+01 0.367475 0.846142 Vib (V=0) 4 0.143053D+01 0.155497 0.358044 Vib (V=0) 5 0.119408D+01 0.077034 0.177378 Vib (V=0) 6 0.113246D+01 0.054024 0.124395 Vib (V=0) 7 0.109553D+01 0.039623 0.091235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160572D+06 5.205671 11.986500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026757 0.000002034 0.000001968 2 6 0.000027571 -0.000001536 -0.000002554 3 1 -0.000002763 -0.000005809 0.000000855 4 1 0.000003446 -0.000002593 -0.000006231 5 1 -0.000002683 0.000007772 0.000006119 6 6 -0.000067172 0.000001768 0.000044221 7 6 0.000067172 -0.000001768 -0.000044221 8 1 0.000019245 0.000003656 -0.000003519 9 1 0.000002615 -0.000002670 -0.000000060 10 1 -0.000002615 0.000002670 0.000000060 11 1 -0.000019245 -0.000003656 0.000003519 12 6 -0.000027571 0.000001536 0.000002554 13 6 0.000026757 -0.000002034 -0.000001968 14 1 0.000002683 -0.000007772 -0.000006119 15 1 -0.000003446 0.000002593 0.000006231 16 1 0.000002763 0.000005809 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067172 RMS 0.000018906 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 --- 0.00050 0.00077 0.00124 0.00451 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05654 0.06000 0.07432 0.07454 0.07905 Eigenvalues --- 0.09023 0.09844 0.10808 0.11187 0.13841 Eigenvalues --- 0.16247 0.16813 0.18341 0.20647 0.21200 Eigenvalues --- 0.24760 0.26925 0.28980 0.35447 0.47938 Eigenvalues --- 0.55987 0.63163 0.64846 0.75806 0.81832 Eigenvalues --- 0.89473 0.90962 0.93989 1.05870 1.07846 Eigenvalues --- 1.70254 1.70275 Angle between quadratic step and forces= 70.75 degrees. ClnCor: largest displacement from symmetrization is 2.61D-12 for atom 16. 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 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.58649 -0.00003 0.00000 -0.00008 -0.00008 -5.58657 Y1 -0.41375 0.00000 0.00000 0.00001 0.00001 -0.41374 Z1 -0.27690 0.00000 0.00000 -0.00004 -0.00003 -0.27693 X2 -3.53417 0.00003 0.00000 -0.00003 -0.00003 -3.53420 Y2 0.85827 0.00000 0.00000 -0.00007 -0.00007 0.85820 Z2 0.31953 0.00000 0.00000 0.00010 0.00011 0.31963 X3 -5.62171 0.00000 0.00000 -0.00019 -0.00019 -5.62190 Y3 -2.44419 -0.00001 0.00000 0.00000 0.00000 -2.44419 Z3 -0.29068 0.00000 0.00000 -0.00009 -0.00008 -0.29076 X4 -7.31883 0.00000 0.00000 0.00004 0.00004 -7.31880 Y4 0.51883 0.00000 0.00000 0.00010 0.00009 0.51892 Z4 -0.77053 -0.00001 0.00000 -0.00027 -0.00025 -0.77079 X5 -3.57207 0.00000 0.00000 -0.00007 -0.00008 -3.57215 Y5 2.89299 0.00001 0.00000 -0.00005 -0.00005 2.89295 Z5 0.31248 0.00001 0.00000 0.00027 0.00028 0.31275 X6 -1.02777 -0.00007 0.00000 -0.00006 -0.00006 -1.02783 Y6 -0.32078 0.00000 0.00000 0.00002 0.00002 -0.32075 Z6 0.99664 0.00004 0.00000 0.00016 0.00016 0.99680 X7 1.02777 0.00007 0.00000 0.00006 0.00006 1.02783 Y7 0.32078 0.00000 0.00000 -0.00002 -0.00002 0.32075 Z7 -0.99664 -0.00004 0.00000 -0.00016 -0.00016 -0.99680 X8 -1.22740 0.00002 0.00000 0.00031 0.00032 -1.22708 Y8 -2.35600 0.00000 0.00000 0.00001 0.00001 -2.35599 Z8 1.13867 0.00000 0.00000 0.00024 0.00024 1.13891 X9 -0.39693 0.00000 0.00000 0.00010 0.00011 -0.39682 Y9 0.37339 0.00000 0.00000 0.00018 0.00018 0.37357 Z9 2.82104 0.00000 0.00000 0.00004 0.00004 2.82108 X10 0.39693 0.00000 0.00000 -0.00010 -0.00011 0.39682 Y10 -0.37339 0.00000 0.00000 -0.00018 -0.00018 -0.37357 Z10 -2.82104 0.00000 0.00000 -0.00004 -0.00004 -2.82108 X11 1.22740 -0.00002 0.00000 -0.00031 -0.00032 1.22708 Y11 2.35600 0.00000 0.00000 -0.00001 -0.00001 2.35599 Z11 -1.13867 0.00000 0.00000 -0.00024 -0.00024 -1.13891 X12 3.53417 -0.00003 0.00000 0.00003 0.00003 3.53420 Y12 -0.85827 0.00000 0.00000 0.00007 0.00007 -0.85820 Z12 -0.31953 0.00000 0.00000 -0.00010 -0.00011 -0.31963 X13 5.58649 0.00003 0.00000 0.00008 0.00008 5.58657 Y13 0.41375 0.00000 0.00000 -0.00001 -0.00001 0.41374 Z13 0.27690 0.00000 0.00000 0.00004 0.00003 0.27693 X14 3.57207 0.00000 0.00000 0.00007 0.00008 3.57215 Y14 -2.89299 -0.00001 0.00000 0.00005 0.00005 -2.89295 Z14 -0.31248 -0.00001 0.00000 -0.00027 -0.00028 -0.31275 X15 7.31883 0.00000 0.00000 -0.00004 -0.00004 7.31880 Y15 -0.51883 0.00000 0.00000 -0.00010 -0.00009 -0.51892 Z15 0.77053 0.00001 0.00000 0.00027 0.00025 0.77079 X16 5.62171 0.00000 0.00000 0.00019 0.00019 5.62190 Y16 2.44419 0.00001 0.00000 0.00000 0.00000 2.44419 Z16 0.29068 0.00000 0.00000 0.00009 0.00008 0.29076 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.079685D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 05:22:38 2014.