Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70502/Gau-4078.inp -scrdir=/home/scan-user-1/run/70502/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4087. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3712774.cx1b/rwf --------------------------------------- # freq b3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.87945 -0.44105 0.18056 C -2.99918 0.20317 -0.15032 H -1.89032 -1.53193 0.22552 H -3.9224 -0.32655 -0.37009 H -3.03688 1.28939 -0.20994 C -0.5603 0.21215 0.4901 C 0.5603 -0.21215 -0.4901 H -0.2436 -0.05323 1.50923 H -0.67351 1.30408 0.47003 H 0.67351 -1.30408 -0.47003 H 0.2436 0.05323 -1.50923 C 1.87945 0.44105 -0.18056 C 2.99918 -0.20317 0.15032 H 1.89032 1.53193 -0.22552 H 3.9224 0.32655 0.37009 H 3.03688 -1.28939 0.20994 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 -1.879455 -0.441046 0.180563 2 6 0 -2.999178 0.203168 -0.150318 3 1 0 -1.890323 -1.531933 0.225523 4 1 0 -3.922397 -0.326551 -0.370088 5 1 0 -3.036880 1.289387 -0.209944 6 6 0 -0.560298 0.212145 0.490099 7 6 0 0.560298 -0.212145 -0.490099 8 1 0 -0.243596 -0.053230 1.509233 9 1 0 -0.673513 1.304075 0.470029 10 1 0 0.673513 -1.304075 -0.470029 11 1 0 0.243596 0.053230 -1.509233 12 6 0 1.879455 0.441046 -0.180563 13 6 0 2.999178 -0.203168 0.150318 14 1 0 1.890323 1.531933 -0.225523 15 1 0 3.922397 0.326551 0.370088 16 1 0 3.036880 -1.289387 0.209944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.091867 2.093177 0.000000 4 H 2.118947 1.086846 2.436601 0.000000 5 H 2.118142 1.088507 3.076373 1.849606 0.000000 6 C 1.504209 2.521577 2.209248 3.511955 2.789976 7 C 2.540586 3.599695 2.873934 4.485760 3.908040 8 H 2.142848 3.226931 2.558551 4.140064 3.544097 9 H 2.140919 2.646799 3.095699 3.730950 2.459285 10 H 2.772316 3.982795 2.666264 4.699780 4.534391 11 H 2.758091 3.519192 3.174229 4.335595 3.738684 12 C 3.877873 4.884522 4.274199 5.855477 4.989077 13 C 4.884522 6.019615 5.067395 6.942207 6.228282 14 H 4.274199 5.067395 4.887126 6.104308 4.933193 15 H 5.855477 6.942207 6.104308 7.906655 7.049470 16 H 4.989077 6.228282 4.933193 7.049470 6.611878 6 7 8 9 10 6 C 0.000000 7 C 1.548078 0.000000 8 H 1.099708 2.160747 0.000000 9 H 1.097967 2.177856 1.762684 0.000000 10 H 2.177856 1.097967 2.514593 3.082310 0.000000 11 H 2.160747 1.099708 3.059384 2.514593 1.762684 12 C 2.540586 1.504209 2.758091 2.772316 2.140919 13 C 3.599695 2.521577 3.519192 3.982795 2.646799 14 H 2.873934 2.209248 3.174229 2.666264 3.095699 15 H 4.485760 3.511955 4.335595 4.699780 3.730950 16 H 3.908040 2.789976 3.738684 4.534391 2.459285 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 C 3.226931 1.333519 0.000000 14 H 2.558551 1.091867 2.093177 0.000000 15 H 4.140064 2.118947 1.086846 2.436601 0.000000 16 H 3.544097 2.118142 1.088507 3.076373 1.849606 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 -1.879455 -0.441046 0.180563 2 6 0 -2.999178 0.203168 -0.150318 3 1 0 -1.890323 -1.531933 0.225523 4 1 0 -3.922397 -0.326551 -0.370088 5 1 0 -3.036880 1.289387 -0.209944 6 6 0 -0.560298 0.212145 0.490099 7 6 0 0.560298 -0.212145 -0.490099 8 1 0 -0.243596 -0.053230 1.509233 9 1 0 -0.673513 1.304075 0.470029 10 1 0 0.673513 -1.304075 -0.470029 11 1 0 0.243596 0.053230 -1.509233 12 6 0 1.879455 0.441046 -0.180563 13 6 0 2.999178 -0.203168 0.150318 14 1 0 1.890323 1.531933 -0.225523 15 1 0 3.922397 0.326551 0.370088 16 1 0 3.036880 -1.289387 0.209944 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2774217 1.3347690 1.3143442 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860382852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=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=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.43D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.04D-11 9.44D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.29D-13 4.76D-08. Inverted reduced A of dimension 159 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24367 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70384 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30454 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51945 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18610 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770391 0.684987 0.367101 -0.024702 -0.035268 0.388361 2 C 0.684987 5.007051 -0.047489 0.365378 0.368717 -0.032343 3 H 0.367101 -0.047489 0.610143 -0.008201 0.006120 -0.056900 4 H -0.024702 0.365378 -0.008201 0.568439 -0.043773 0.004904 5 H -0.035268 0.368717 0.006120 -0.043773 0.574892 -0.012413 6 C 0.388361 -0.032343 -0.056900 0.004904 -0.012413 5.054532 7 C -0.041030 -0.001595 -0.002107 -0.000103 0.000191 0.351929 8 H -0.032391 0.000816 -0.001951 -0.000207 0.000154 0.363104 9 H -0.037947 -0.006775 0.005400 0.000054 0.007093 0.367802 10 H -0.002065 0.000082 0.004042 0.000005 0.000020 -0.038447 11 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.044005 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 -0.041030 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001595 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002107 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.041030 -0.032391 -0.037947 -0.002065 0.000502 0.003959 2 C -0.001595 0.000816 -0.006775 0.000082 0.001651 -0.000045 3 H -0.002107 -0.001951 0.005400 0.004042 -0.000168 0.000030 4 H -0.000103 -0.000207 0.000054 0.000005 -0.000051 0.000002 5 H 0.000191 0.000154 0.007093 0.000020 0.000066 -0.000008 6 C 0.351929 0.363104 0.367802 -0.038447 -0.044005 -0.041030 7 C 5.054532 -0.044005 -0.038447 0.367802 0.363104 0.388361 8 H -0.044005 0.596271 -0.035495 -0.004591 0.006301 0.000502 9 H -0.038447 -0.035495 0.597702 0.005350 -0.004591 -0.002065 10 H 0.367802 -0.004591 0.005350 0.597702 -0.035495 -0.037947 11 H 0.363104 0.006301 -0.004591 -0.035495 0.596271 -0.032391 12 C 0.388361 0.000502 -0.002065 -0.037947 -0.032391 4.770391 13 C -0.032343 0.001651 0.000082 -0.006775 0.000816 0.684987 14 H -0.056900 -0.000168 0.004042 0.005400 -0.001951 0.367101 15 H 0.004904 -0.000051 0.000005 0.000054 -0.000207 -0.024702 16 H -0.012413 0.000066 0.000020 0.007093 0.000154 -0.035268 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001595 -0.002107 -0.000103 0.000191 7 C -0.032343 -0.056900 0.004904 -0.012413 8 H 0.001651 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004042 0.000005 0.000020 10 H -0.006775 0.005400 0.000054 0.007093 11 H 0.000816 -0.001951 -0.000207 0.000154 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007051 -0.047489 0.365378 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.041879 2 C -0.340435 3 H 0.123972 4 H 0.138254 5 H 0.134209 6 C -0.301883 7 C -0.301883 8 H 0.149994 9 H 0.137768 10 H 0.137768 11 H 0.149994 12 C -0.041879 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082093 2 C -0.067972 6 C -0.014121 7 C -0.014121 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.069917 2 C -0.106842 3 H -0.013614 4 H 0.013839 5 H 0.017947 6 C 0.103725 7 C 0.103725 8 H -0.043794 9 H -0.041178 10 H -0.041178 11 H -0.043794 12 C 0.069917 13 C -0.106842 14 H -0.013614 15 H 0.013839 16 H 0.017947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056303 2 C -0.075056 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.018753 7 C 0.018753 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056303 13 C -0.075056 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2721 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= 1.1432 YZ= -0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= 1.1432 YZ= -0.4381 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= -1038.5349 YYYY= -100.4546 ZZZZ= -83.7468 XXXY= 8.2915 XXXZ= 27.3123 YYYX= -1.1987 YYYZ= -0.9524 ZZZX= -0.3386 ZZZY= -0.9004 XXYY= -187.1080 XXZZ= -215.9070 YYZZ= -33.4081 XXYZ= -0.2013 YYXZ= 0.4448 ZZXY= 0.0973 N-N= 2.114860382852D+02 E-N=-9.649386627174D+02 KE= 2.322231055644D+02 Symmetry AG KE= 1.176807081557D+02 Symmetry AU KE= 1.145423974087D+02 Exact polarizability: 93.187 -7.739 58.616 10.107 -2.603 38.075 Approx polarizability: 117.304 -18.329 87.031 17.278 -6.649 54.751 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 --- -9.5023 0.0003 0.0004 0.0007 3.6742 12.9712 Low frequencies --- 74.2843 80.9985 121.4135 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 -- 74.2843 80.9985 121.4068 Red. masses -- 2.7379 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.03 0.13 2 6 -0.06 0.02 0.22 0.04 0.18 -0.02 0.13 0.01 -0.10 3 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 -0.06 -0.02 0.29 4 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 0.11 0.06 -0.13 5 1 -0.11 0.03 0.44 0.18 0.19 0.11 0.23 0.01 -0.27 6 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 0.06 -0.08 0.11 7 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 -0.06 0.08 -0.11 8 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 0.19 -0.25 0.02 9 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 0.06 -0.08 0.29 10 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 -0.06 0.08 -0.29 11 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 -0.19 0.25 -0.02 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.03 -0.13 13 6 -0.06 0.02 0.22 0.04 0.18 -0.02 -0.13 -0.01 0.10 14 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 0.06 0.02 -0.29 15 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 -0.11 -0.06 0.13 16 1 -0.11 0.03 0.44 0.18 0.19 0.11 -0.23 -0.01 0.27 4 5 6 AU AG AG Frequencies -- 220.6651 348.8489 394.4847 Red. masses -- 1.7641 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 0.02 0.15 0.01 2 6 0.01 0.05 0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 3 1 -0.17 0.00 0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 4 1 -0.08 0.12 0.26 0.21 -0.01 -0.18 0.08 -0.30 -0.12 5 1 0.17 0.03 -0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 6 6 0.02 -0.04 -0.13 0.07 0.09 0.00 0.06 0.04 0.07 7 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 8 1 0.10 0.04 -0.13 0.11 0.22 0.02 0.09 -0.17 0.01 9 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 0.23 0.06 0.23 10 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 -0.23 -0.06 -0.23 11 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 12 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.01 13 6 0.01 0.05 0.03 -0.16 0.00 -0.02 0.08 0.05 0.03 14 1 -0.17 0.00 0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 15 1 -0.08 0.12 0.26 -0.21 0.01 0.18 -0.08 0.30 0.12 16 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 462.2724 625.6947 669.5168 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 2 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 3 1 0.04 -0.13 -0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 4 1 0.00 0.26 -0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 5 1 0.33 0.04 0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 6 6 -0.10 0.06 -0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 7 6 -0.10 0.06 -0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 8 1 -0.06 0.28 0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 9 1 -0.30 0.04 -0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 10 1 -0.30 0.04 -0.19 0.11 0.00 0.11 -0.06 0.03 0.19 11 1 -0.06 0.28 0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 12 6 0.00 -0.13 0.00 0.08 0.03 -0.11 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 0.04 -0.13 -0.09 0.03 0.05 0.23 -0.01 0.00 0.21 15 1 0.00 0.26 -0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 16 1 0.33 0.04 0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 10 11 12 AU AU AG Frequencies -- 788.3935 938.1549 938.4372 Red. masses -- 1.2171 1.9923 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0248 12.7542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.03 2 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 3 1 -0.09 0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 4 1 0.00 -0.06 0.10 -0.24 0.32 -0.30 -0.20 0.11 0.46 5 1 -0.10 0.01 -0.05 0.32 -0.02 -0.17 -0.03 0.01 0.46 6 6 0.04 -0.05 0.06 0.13 0.06 0.04 0.01 0.03 0.02 7 6 0.04 -0.05 0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 8 1 -0.16 0.40 0.23 0.15 0.07 0.04 0.02 0.00 0.01 9 1 0.05 -0.06 -0.45 0.17 0.07 0.04 0.05 0.03 0.03 10 1 0.05 -0.06 -0.45 0.17 0.07 0.04 -0.05 -0.03 -0.03 11 1 -0.16 0.40 0.23 0.15 0.07 0.04 -0.02 0.00 -0.01 12 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.03 13 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 14 1 -0.09 0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 15 1 0.00 -0.06 0.10 -0.24 0.32 -0.30 0.20 -0.11 -0.46 16 1 -0.10 0.01 -0.05 0.32 -0.02 -0.17 0.03 -0.01 -0.46 13 14 15 AU AG AG Frequencies -- 939.9573 941.3946 1002.2001 Red. masses -- 1.4281 1.4210 1.8521 Frc consts -- 0.7434 0.7420 1.0960 IR Inten -- 60.9077 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.02 0.02 0.03 0.02 0.05 0.06 2 6 0.01 0.02 0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 3 1 -0.02 0.02 0.01 -0.23 0.02 -0.07 0.14 0.05 0.21 4 1 0.23 -0.14 -0.42 0.21 -0.31 0.18 0.14 -0.08 -0.15 5 1 0.02 -0.02 -0.47 -0.38 0.03 0.06 -0.02 0.00 0.24 6 6 -0.05 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 7 6 -0.05 -0.02 -0.01 0.00 0.10 0.04 0.15 -0.02 0.08 8 1 -0.07 -0.02 -0.01 0.04 0.11 0.00 -0.38 -0.31 -0.09 9 1 -0.06 -0.03 -0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 10 1 -0.06 -0.03 -0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 11 1 -0.07 -0.02 -0.01 -0.04 -0.11 0.00 0.38 0.31 0.09 12 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.06 13 6 0.01 0.02 0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 14 1 -0.02 0.02 0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.21 15 1 0.23 -0.14 -0.42 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 1 0.02 -0.02 -0.47 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 17 18 AG AU AG Frequencies -- 1033.8719 1035.8356 1042.5841 Red. masses -- 2.4993 1.0877 1.3196 Frc consts -- 1.5740 0.6876 0.8451 IR Inten -- 0.0000 19.7094 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 2 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 3 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 4 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 5 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 6 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 0.01 0.07 7 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 8 1 -0.15 0.17 0.23 0.11 0.05 -0.01 0.03 0.09 0.08 9 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 10 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 11 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 12 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 13 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 14 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 15 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 16 1 0.02 0.00 0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 19 20 21 AU AG AU Frequencies -- 1068.1489 1203.2402 1250.6544 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5891 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 2 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 3 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 4 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 5 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 7 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 8 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 9 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 10 1 0.27 -0.01 -0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 11 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 13 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 14 1 0.40 0.07 -0.09 -0.29 -0.13 -0.06 0.07 0.08 0.06 15 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 16 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 22 23 24 AU AG AG Frequencies -- 1289.2011 1323.3438 1338.6736 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4568 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 -0.02 -0.06 0.00 2 6 0.01 0.03 0.00 -0.02 0.03 -0.01 -0.01 0.07 -0.01 3 1 0.18 -0.03 0.07 0.26 -0.01 0.10 0.53 -0.07 0.13 4 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 0.03 -0.02 0.01 5 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 6 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 7 6 -0.08 0.01 0.04 0.03 -0.02 0.03 -0.01 0.04 -0.02 8 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 -0.18 0.04 0.10 9 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 0.23 -0.02 -0.14 10 1 0.45 0.05 -0.14 0.35 0.01 -0.15 -0.23 0.02 0.14 11 1 0.44 0.03 -0.11 -0.45 0.03 0.20 0.18 -0.04 -0.10 12 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 0.02 0.06 0.00 13 6 0.01 0.03 0.00 0.02 -0.03 0.01 0.01 -0.07 0.01 14 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 -0.53 0.07 -0.13 15 1 0.06 -0.08 0.07 0.04 -0.06 0.01 -0.03 0.02 -0.01 16 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 25 26 27 AU AG AG Frequencies -- 1342.6141 1384.5547 1473.7679 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 2 6 0.03 -0.07 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 3 1 -0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 0.01 0.06 4 1 0.03 -0.06 0.02 -0.07 0.11 -0.05 0.22 -0.40 0.08 5 1 0.30 -0.06 0.08 -0.14 0.01 -0.01 0.39 0.03 0.11 6 6 -0.03 0.02 0.01 0.12 0.03 -0.02 0.03 -0.01 -0.01 7 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 -0.03 0.01 0.01 8 1 0.07 0.00 -0.03 -0.41 0.00 0.14 0.01 0.17 0.05 9 1 0.21 0.05 -0.03 -0.45 -0.02 0.21 -0.09 -0.01 0.19 10 1 0.21 0.05 -0.03 0.45 0.02 -0.21 0.09 0.01 -0.19 11 1 0.07 0.00 -0.03 0.41 0.00 -0.14 -0.01 -0.17 -0.05 12 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 13 6 0.03 -0.07 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 14 1 -0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 15 1 0.03 -0.06 0.02 0.07 -0.11 0.05 -0.22 0.40 -0.08 16 1 0.30 -0.06 0.08 0.14 -0.01 0.01 -0.39 -0.03 -0.11 28 29 30 AU AG AU Frequencies -- 1476.1860 1509.2475 1523.6868 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 3 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 4 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 0.04 -0.08 0.02 5 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 0.08 0.01 0.01 6 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 0.02 0.04 0.05 7 6 -0.03 0.01 0.01 0.03 0.04 0.04 0.02 0.04 0.05 8 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 -0.48 -0.10 9 1 0.08 0.02 -0.11 0.20 0.01 0.44 -0.16 0.00 -0.46 10 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 -0.16 0.00 -0.46 11 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 -0.48 -0.10 12 6 0.07 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 14 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 15 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 0.04 -0.08 0.02 16 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 0.08 0.01 0.01 31 32 33 AG AU AG Frequencies -- 1731.0694 1734.3110 3021.8707 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1306 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 2 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 3 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 4 1 0.02 0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 5 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 8 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 9 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 10 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 11 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 12 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 13 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 14 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 15 1 -0.02 -0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 16 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.4750 3060.2652 3080.2261 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5901 0.0000 35.8025 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.01 0.02 0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 7 6 0.01 0.02 0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 8 1 -0.17 0.15 -0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 9 1 0.04 -0.38 0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 10 1 0.04 -0.38 0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 11 1 -0.17 0.15 -0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 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 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8418 3136.9322 3155.4703 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1501 14.7114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 3 1 0.01 0.67 -0.03 0.01 0.67 -0.03 0.00 0.16 -0.01 4 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 0.34 0.21 0.08 5 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.03 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 9 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 10 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 11 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 14 1 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 0.16 -0.01 15 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 0.34 0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.03 40 41 42 AG AG AU Frequencies -- 3155.7280 3233.8749 3233.9022 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4748 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 0.01 0.00 2 6 0.04 -0.03 0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 3 1 0.00 -0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 4 1 -0.34 -0.21 -0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 5 1 -0.01 0.55 -0.03 -0.02 0.42 -0.02 0.02 -0.43 0.02 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.04 0.03 -0.01 0.04 0.06 0.01 0.04 0.06 0.01 14 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 0.21 0.08 -0.47 -0.27 -0.11 -0.47 -0.27 -0.11 16 1 0.01 -0.55 0.03 0.02 -0.42 0.02 0.02 -0.43 0.02 ------------------- - 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 -- 110.873901352.100071373.11160 X 0.99998 -0.00351 0.00546 Y 0.00345 0.99993 0.01142 Z -0.00550 -0.01140 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27742 1.33477 1.31434 Zero-point vibrational energy 374151.7 (Joules/Mol) 89.42441 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.92 (Kelvin) 567.57 665.11 900.23 963.28 1134.32 1349.79 1350.20 1352.39 1354.46 1441.94 1487.51 1490.33 1500.04 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.61 4403.03 4431.75 4511.77 4513.34 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942876D-51 -51.025545 -117.490660 Total V=0 0.333370D+15 14.522926 33.440274 Vib (Bot) 0.198627D-63 -63.701961 -146.679186 Vib (Bot) 1 0.277474D+01 0.443222 1.020557 Vib (Bot) 2 0.254216D+01 0.405203 0.933016 Vib (Bot) 3 0.168269D+01 0.226005 0.520397 Vib (Bot) 4 0.896148D+00 -0.047620 -0.109650 Vib (Bot) 5 0.529276D+00 -0.276318 -0.636246 Vib (Bot) 6 0.453637D+00 -0.343291 -0.790458 Vib (Bot) 7 0.367247D+00 -0.435042 -1.001721 Vib (V=0) 0.702281D+02 1.846511 4.251748 Vib (V=0) 1 0.331943D+01 0.521063 1.199793 Vib (V=0) 2 0.309087D+01 0.490080 1.128452 Vib (V=0) 3 0.225541D+01 0.353225 0.813332 Vib (V=0) 4 0.152620D+01 0.183611 0.422779 Vib (V=0) 5 0.122810D+01 0.089235 0.205470 Vib (V=0) 6 0.117512D+01 0.070082 0.161370 Vib (V=0) 7 0.112038D+01 0.049365 0.113667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162412D+06 5.210618 11.997892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022038 0.000005472 -0.000027558 2 6 0.000014777 -0.000014261 -0.000004744 3 1 0.000008587 -0.000000808 0.000017325 4 1 -0.000009626 0.000008347 0.000009446 5 1 -0.000002405 0.000006155 0.000004892 6 6 0.000013324 0.000018601 0.000035985 7 6 -0.000013324 -0.000018601 -0.000035985 8 1 0.000008348 0.000003643 -0.000001845 9 1 -0.000000573 -0.000004468 -0.000008833 10 1 0.000000573 0.000004468 0.000008833 11 1 -0.000008348 -0.000003643 0.000001845 12 6 0.000022038 -0.000005472 0.000027558 13 6 -0.000014777 0.000014261 0.000004744 14 1 -0.000008587 0.000000808 -0.000017325 15 1 0.000009626 -0.000008347 -0.000009446 16 1 0.000002405 -0.000006155 -0.000004892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035985 RMS 0.000013565 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13023 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58604 0.69772 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95202 0.96786 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 63.74 degrees. ClnCor: largest displacement from symmetrization is 5.53D-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 0.000002 -0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.55165 -0.00002 0.00000 0.00003 0.00004 -3.55162 Y1 -0.83346 0.00001 0.00000 -0.00008 -0.00010 -0.83356 Z1 0.34121 -0.00003 0.00000 -0.00008 -0.00011 0.34110 X2 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y2 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38386 Z2 -0.28406 0.00000 0.00000 -0.00015 -0.00020 -0.28426 X3 -3.57219 0.00001 0.00000 0.00013 0.00014 -3.57205 Y3 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z3 0.42618 0.00002 0.00000 0.00033 0.00030 0.42648 X4 -7.41226 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y4 -0.61709 0.00001 0.00000 0.00022 0.00019 -0.61690 Z4 -0.69937 0.00001 0.00000 0.00009 0.00002 -0.69935 X5 -5.73887 0.00000 0.00000 0.00022 0.00021 -5.73866 Y5 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z5 -0.39674 0.00000 0.00000 0.00000 -0.00006 -0.39679 X6 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y6 0.40090 0.00002 0.00000 -0.00004 -0.00004 0.40086 Z6 0.92615 0.00004 0.00000 0.00010 0.00009 0.92624 X7 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y7 -0.40090 -0.00002 0.00000 0.00004 0.00004 -0.40086 Z7 -0.92615 -0.00004 0.00000 -0.00010 -0.00009 -0.92624 X8 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y8 -0.10059 0.00000 0.00000 -0.00014 -0.00014 -0.10073 Z8 2.85204 0.00000 0.00000 0.00001 0.00001 2.85205 X9 -1.27276 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y9 2.46434 0.00000 0.00000 -0.00006 -0.00007 2.46428 Z9 0.88823 -0.00001 0.00000 0.00007 0.00006 0.88828 X10 1.27276 0.00000 0.00000 0.00001 0.00003 1.27278 Y10 -2.46434 0.00000 0.00000 0.00006 0.00007 -2.46428 Z10 -0.88823 0.00001 0.00000 -0.00007 -0.00006 -0.88828 X11 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y11 0.10059 0.00000 0.00000 0.00014 0.00014 0.10073 Z11 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X12 3.55165 0.00002 0.00000 -0.00003 -0.00004 3.55162 Y12 0.83346 -0.00001 0.00000 0.00008 0.00010 0.83356 Z12 -0.34121 0.00003 0.00000 0.00008 0.00011 -0.34110 X13 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y13 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z13 0.28406 0.00000 0.00000 0.00015 0.00020 0.28426 X14 3.57219 -0.00001 0.00000 -0.00013 -0.00014 3.57205 Y14 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z14 -0.42618 -0.00002 0.00000 -0.00033 -0.00030 -0.42648 X15 7.41226 0.00001 0.00000 0.00012 0.00011 7.41237 Y15 0.61709 -0.00001 0.00000 -0.00022 -0.00019 0.61690 Z15 0.69937 -0.00001 0.00000 -0.00009 -0.00002 0.69935 X16 5.73887 0.00000 0.00000 -0.00022 -0.00021 5.73866 Y16 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z16 0.39674 0.00000 0.00000 0.00000 0.00006 0.39679 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.567477D-08 Optimization completed. -- Stationary point found. 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FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 3 minutes 33.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 28 16:11:04 2013.