Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42167/Gau-15152.inp -scrdir=/home/scan-user-1/run/42167/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15155. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5369119.cx1/rwf ----------------------------------------------------- # freq=readisotopes rb3lyp/6-31g(d) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2,88=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=-5,116=1/1,2,3; 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=1,88=2/3; 99//99; -------------------------------------------- 1_5_Hexadiene_freq_isotope_SCAN_v1_DFT_kga08 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99801 -0.22513 0.13531 C 1.88109 0.44549 -0.14929 H 3.92333 0.2839 0.39191 H 3.03112 -1.31299 0.1181 H 1.8967 1.53678 -0.11711 C 0.55942 -0.17858 -0.50427 H 0.2436 0.16046 -1.50165 H 0.6682 -1.2696 -0.56275 C -0.55942 0.17858 0.50427 H -0.2436 -0.16046 1.50165 H -0.6682 1.2696 0.56275 C -1.88109 -0.44549 0.14929 C -2.99801 0.22513 -0.13531 H -1.8967 -1.53678 0.11711 H -3.92333 -0.2839 -0.39191 H -3.03112 1.31299 -0.1181 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 2.998006 -0.225130 0.135309 2 6 0 1.881087 0.445493 -0.149294 3 1 0 3.923331 0.283898 0.391914 4 1 0 3.031119 -1.312989 0.118100 5 1 0 1.896704 1.536776 -0.117107 6 6 0 0.559424 -0.178582 -0.504274 7 1 0 0.243598 0.160459 -1.501650 8 1 0 0.668199 -1.269605 -0.562749 9 6 0 -0.559424 0.178582 0.504274 10 1 0 -0.243598 -0.160459 1.501650 11 1 0 -0.668199 1.269605 0.562749 12 6 0 -1.881087 -0.445493 0.149294 13 6 0 -2.998006 0.225130 -0.135309 14 1 0 -1.896704 -1.536776 0.117107 15 1 0 -3.923331 -0.283898 -0.391914 16 1 0 -3.031119 1.312989 -0.118100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333507 0.000000 3 H 1.086822 2.118910 0.000000 4 H 1.088499 2.118096 1.849612 0.000000 5 H 2.093058 1.091869 2.436395 3.076260 0.000000 6 C 2.521490 1.504086 3.511824 2.789893 2.209224 7 H 3.227239 2.142774 4.140200 3.544701 2.558118 8 H 2.646925 2.140935 3.731036 2.459436 3.095738 9 C 3.599226 2.540568 4.485399 3.907161 2.874608 10 H 3.518390 2.758093 4.335005 3.737152 3.175197 11 H 3.982210 2.772187 4.699250 4.533481 2.666892 12 C 4.884086 3.877752 5.855095 4.988314 4.274583 13 C 6.018980 4.884086 6.941636 6.227388 5.067438 14 H 5.067438 4.274583 6.104357 4.932902 4.887896 15 H 6.941636 5.855095 7.906129 7.048653 6.104357 16 H 6.227388 4.988314 7.048653 6.610769 4.932902 6 7 8 9 10 6 C 0.000000 7 H 1.099751 0.000000 8 H 1.097990 1.762641 0.000000 9 C 1.548082 2.160765 2.177807 0.000000 10 H 2.160765 3.059438 2.514622 1.099751 0.000000 11 H 2.177807 2.514622 3.082254 1.097990 1.762641 12 C 2.540568 2.758093 2.772187 1.504086 2.142774 13 C 3.599226 3.518390 3.982210 2.521490 3.227239 14 H 2.874608 3.175197 2.666892 2.209224 2.558118 15 H 4.485399 4.335005 4.699250 3.511824 4.140200 16 H 3.907161 3.737152 4.533481 2.789893 3.544701 11 12 13 14 15 11 H 0.000000 12 C 2.140935 0.000000 13 C 2.646925 1.333507 0.000000 14 H 3.095738 1.091869 2.093058 0.000000 15 H 3.731036 2.118910 1.086822 2.436395 0.000000 16 H 2.459436 2.118096 1.088499 3.076260 1.849612 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 2.998006 -0.225130 0.135309 2 6 0 1.881087 0.445493 -0.149294 3 1 0 3.923331 0.283898 0.391914 4 1 0 3.031119 -1.312989 0.118100 5 1 0 1.896704 1.536776 -0.117107 6 6 0 0.559424 -0.178582 -0.504274 7 1 0 0.243598 0.160459 -1.501650 8 1 0 0.668199 -1.269605 -0.562749 9 6 0 -0.559424 0.178582 0.504274 10 1 0 -0.243598 -0.160459 1.501650 11 1 0 -0.668199 1.269605 0.562749 12 6 0 -1.881087 -0.445493 0.149294 13 6 0 -2.998006 0.225130 -0.135309 14 1 0 -1.896704 -1.536776 0.117107 15 1 0 -3.923331 -0.283898 -0.391914 16 1 0 -3.031119 1.312989 -0.118100 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2712978 1.3349676 1.3145965 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 211.4927739680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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) = -234.611702759 A.U. after 13 cycles Convg = 0.2155D-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= 7.63D+01 5.71D+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= 1.22D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.74D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.88D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.56D-11 9.37D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.10D-13 4.62D-08. Inverted reduced A of dimension 160 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 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40097 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60569 0.60754 Alpha virt. eigenvalues -- 0.65079 0.66974 0.67849 0.68782 0.70387 Alpha virt. eigenvalues -- 0.74652 0.76294 0.79361 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90038 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95920 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18926 1.30466 1.30984 1.33686 Alpha virt. eigenvalues -- 1.37830 1.47352 1.48763 1.60912 1.62158 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75441 1.85551 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98939 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34899 2.35732 2.41822 2.46372 2.51930 Alpha virt. eigenvalues -- 2.59889 2.61742 2.78452 2.78816 2.85137 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12838 4.18608 4.32170 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007028 0.685004 0.365380 0.368724 -0.047498 -0.032354 2 C 0.685004 4.770323 -0.024701 -0.035280 0.367106 0.388372 3 H 0.365380 -0.024701 0.568437 -0.043771 -0.008204 0.004905 4 H 0.368724 -0.035280 -0.043771 0.574899 0.006122 -0.012411 5 H -0.047498 0.367106 -0.008204 0.006122 0.610151 -0.056887 6 C -0.032354 0.388372 0.004905 -0.012411 -0.056887 5.054572 7 H 0.000826 -0.032381 -0.000207 0.000154 -0.001962 0.363097 8 H -0.006779 -0.037938 0.000054 0.007092 0.005400 0.367793 9 C -0.001604 -0.041043 -0.000102 0.000191 -0.002103 0.351930 10 H 0.001656 0.000499 -0.000051 0.000066 -0.000168 -0.044003 11 H 0.000082 -0.002061 0.000005 0.000020 0.004038 -0.038452 12 C -0.000045 0.003962 0.000002 -0.000008 0.000030 -0.041043 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001604 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002103 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000102 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000826 -0.006779 -0.001604 0.001656 0.000082 -0.000045 2 C -0.032381 -0.037938 -0.041043 0.000499 -0.002061 0.003962 3 H -0.000207 0.000054 -0.000102 -0.000051 0.000005 0.000002 4 H 0.000154 0.007092 0.000191 0.000066 0.000020 -0.000008 5 H -0.001962 0.005400 -0.002103 -0.000168 0.004038 0.000030 6 C 0.363097 0.367793 0.351930 -0.044003 -0.038452 -0.041043 7 H 0.596299 -0.035506 -0.044003 0.006301 -0.004592 0.000499 8 H -0.035506 0.597727 -0.038452 -0.004592 0.005353 -0.002061 9 C -0.044003 -0.038452 5.054572 0.363097 0.367793 0.388372 10 H 0.006301 -0.004592 0.363097 0.596299 -0.035506 -0.032381 11 H -0.004592 0.005353 0.367793 -0.035506 0.597727 -0.037938 12 C 0.000499 -0.002061 0.388372 -0.032381 -0.037938 4.770323 13 C 0.001656 0.000082 -0.032354 0.000826 -0.006779 0.685004 14 H -0.000168 0.004038 -0.056887 -0.001962 0.005400 0.367106 15 H -0.000051 0.000005 0.004905 -0.000207 0.000054 -0.024701 16 H 0.000066 0.000020 -0.012411 0.000154 0.007092 -0.035280 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001604 -0.002103 -0.000102 0.000191 7 H 0.001656 -0.000168 -0.000051 0.000066 8 H 0.000082 0.004038 0.000005 0.000020 9 C -0.032354 -0.056887 0.004905 -0.012411 10 H 0.000826 -0.001962 -0.000207 0.000154 11 H -0.006779 0.005400 0.000054 0.007092 12 C 0.685004 0.367106 -0.024701 -0.035280 13 C 5.007028 -0.047498 0.365380 0.368724 14 H -0.047498 0.610151 -0.008204 0.006122 15 H 0.365380 -0.008204 0.568437 -0.043771 16 H 0.368724 0.006122 -0.043771 0.574899 Mulliken atomic charges: 1 1 C -0.340420 2 C -0.041840 3 H 0.138254 4 H 0.134203 5 H 0.123969 6 C -0.301901 7 H 0.149973 8 H 0.137764 9 C -0.301901 10 H 0.149973 11 H 0.137764 12 C -0.041840 13 C -0.340420 14 H 0.123969 15 H 0.138254 16 H 0.134203 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067964 2 C 0.082129 6 C -0.014165 9 C -0.014165 12 C 0.082129 13 C -0.067964 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106860 2 C 0.069933 3 H 0.013860 4 H 0.017941 5 H -0.013623 6 C 0.103724 7 H -0.043777 8 H -0.041199 9 C 0.103724 10 H -0.043777 11 H -0.041199 12 C 0.069933 13 C -0.106860 14 H -0.013623 15 H 0.013860 16 H 0.017941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075059 2 C 0.056310 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.018749 7 H 0.000000 8 H 0.000000 9 C 0.018749 10 H 0.000000 11 H 0.000000 12 C 0.056310 13 C -0.075059 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1521 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= -38.3808 YY= -35.7641 ZZ= -40.5727 XY= 0.0872 XZ= 1.1511 YZ= -0.1051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= 0.0872 XZ= 1.1511 YZ= -0.1051 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= -1038.2192 YYYY= -100.1722 ZZZZ= -84.2136 XXXY= 8.2079 XXXZ= 27.9062 YYYX= 0.5152 YYYZ= -0.9494 ZZZX= -0.2454 ZZZY= -2.0329 XXYY= -187.2528 XXZZ= -215.7592 YYZZ= -33.3410 XXYZ= 1.7244 YYXZ= 0.3377 ZZXY= 0.8837 N-N= 2.114927739680D+02 E-N=-9.649524773028D+02 KE= 2.322235237622D+02 Symmetry AG KE= 1.176808607607D+02 Symmetry AU KE= 1.145426630015D+02 Exact polarizability: 93.114 -8.568 58.950 9.527 -1.170 37.814 Approx polarizability: 117.144 -19.622 87.969 15.919 -4.375 53.977 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 --- -19.3485 -12.0795 -2.2627 -0.0010 -0.0009 -0.0007 Low frequencies --- 72.4876 79.9906 119.9210 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 -- 72.4876 79.9906 119.9176 Red. masses -- 2.7162 2.6719 2.4712 Frc consts -- 0.0084 0.0101 0.0209 IR Inten -- 0.0184 0.1188 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.22 0.04 0.18 -0.01 0.13 0.02 -0.10 2 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.04 0.13 3 1 -0.07 0.02 0.26 -0.02 0.33 -0.10 0.11 0.07 -0.12 4 1 -0.10 0.00 0.45 0.19 0.18 0.11 0.23 0.02 -0.27 5 1 0.07 0.01 -0.32 -0.19 0.01 -0.17 -0.06 -0.04 0.28 6 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 0.06 -0.09 0.10 7 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 0.19 -0.25 0.00 8 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 0.06 -0.10 0.29 9 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 -0.06 0.09 -0.10 10 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 -0.19 0.25 0.00 11 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 -0.06 0.10 -0.29 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.04 -0.13 13 6 -0.05 0.01 0.22 0.04 0.18 -0.01 -0.13 -0.02 0.10 14 1 0.07 0.01 -0.32 -0.19 0.01 -0.17 0.06 0.04 -0.28 15 1 -0.07 0.02 0.26 -0.02 0.33 -0.10 -0.11 -0.07 0.12 16 1 -0.10 0.00 0.45 0.19 0.18 0.11 -0.23 -0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.7060 348.8448 394.2838 Red. masses -- 1.7689 2.4945 1.9799 Frc consts -- 0.0503 0.1789 0.1813 IR Inten -- 0.1589 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.16 -0.01 0.02 -0.08 -0.05 -0.04 2 6 -0.04 -0.02 0.10 0.17 0.01 -0.04 0.03 0.15 0.02 3 1 -0.08 0.10 0.27 0.21 0.01 -0.18 0.08 -0.29 -0.15 4 1 0.17 0.05 -0.27 0.11 -0.01 0.28 -0.38 -0.06 0.01 5 1 -0.17 -0.03 0.41 0.29 0.01 -0.29 0.12 0.15 -0.09 6 6 0.02 -0.04 -0.13 0.07 0.08 0.01 0.06 0.03 0.08 7 1 0.10 0.05 -0.13 0.11 0.22 0.04 0.09 -0.17 0.00 8 1 0.03 -0.03 -0.21 0.05 0.09 -0.16 0.23 0.04 0.24 9 6 0.02 -0.04 -0.13 -0.07 -0.08 -0.01 -0.06 -0.03 -0.08 10 1 0.10 0.05 -0.13 -0.11 -0.22 -0.04 -0.09 0.17 0.00 11 1 0.03 -0.03 -0.21 -0.05 -0.09 0.16 -0.23 -0.04 -0.24 12 6 -0.04 -0.02 0.10 -0.17 -0.01 0.04 -0.03 -0.15 -0.02 13 6 0.01 0.04 0.03 -0.16 0.01 -0.02 0.08 0.05 0.04 14 1 -0.17 -0.03 0.41 -0.29 -0.01 0.29 -0.12 -0.15 0.09 15 1 -0.08 0.10 0.27 -0.21 -0.01 0.18 -0.08 0.29 0.15 16 1 0.17 0.05 -0.27 -0.11 0.01 -0.28 0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 461.6685 625.6896 669.4111 Red. masses -- 1.9585 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8944 0.0000 20.0388 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 0.01 -0.08 -0.04 0.11 0.04 -0.01 -0.12 3 1 0.00 -0.26 0.10 0.05 0.09 -0.49 -0.13 0.02 0.47 4 1 -0.33 -0.03 -0.18 -0.06 0.01 0.31 0.14 0.00 -0.28 5 1 -0.04 0.13 0.10 -0.03 -0.03 -0.23 -0.01 -0.02 0.21 6 6 0.10 -0.06 0.00 -0.03 0.01 0.04 -0.03 0.03 0.05 7 1 0.06 -0.27 -0.05 0.09 0.18 0.06 -0.18 -0.13 0.04 8 1 0.29 -0.05 0.18 -0.11 0.01 -0.11 -0.06 0.02 0.20 9 6 0.10 -0.06 0.00 0.03 -0.01 -0.04 -0.03 0.03 0.05 10 1 0.06 -0.27 -0.05 -0.09 -0.18 -0.06 -0.18 -0.13 0.04 11 1 0.29 -0.05 0.18 0.11 -0.01 0.11 -0.06 0.02 0.20 12 6 0.00 0.13 0.01 0.08 0.04 -0.11 0.04 -0.01 -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 0.10 0.03 0.03 0.23 -0.01 -0.02 0.21 15 1 0.00 -0.26 0.10 -0.05 -0.09 0.49 -0.13 0.02 0.47 16 1 -0.33 -0.03 -0.18 0.06 -0.01 -0.31 0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 787.8516 938.3093 938.5903 Red. masses -- 1.2181 2.0212 1.3479 Frc consts -- 0.4455 1.0485 0.6996 IR Inten -- 4.0240 10.5857 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 0.01 -0.01 -0.11 2 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 3 1 0.00 0.06 -0.10 -0.25 0.35 -0.26 -0.20 0.08 0.47 4 1 0.10 -0.01 0.05 0.32 -0.01 -0.15 -0.03 -0.02 0.46 5 1 0.09 -0.01 0.00 0.04 -0.07 0.02 0.05 -0.01 0.00 6 6 -0.04 0.05 -0.05 0.13 0.06 0.04 0.01 0.03 0.02 7 1 0.16 -0.39 -0.26 0.15 0.07 0.04 0.02 0.00 0.01 8 1 -0.05 0.02 0.46 0.17 0.07 0.04 0.05 0.03 0.04 9 6 -0.04 0.05 -0.05 0.13 0.06 0.04 -0.01 -0.03 -0.02 10 1 0.16 -0.39 -0.26 0.15 0.07 0.04 -0.02 0.00 -0.01 11 1 -0.05 0.02 0.46 0.17 0.07 0.04 -0.05 -0.03 -0.04 12 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 13 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 -0.01 0.01 0.11 14 1 0.09 -0.01 0.00 0.04 -0.07 0.02 -0.05 0.01 0.00 15 1 0.00 0.06 -0.10 -0.25 0.35 -0.26 0.20 -0.08 -0.47 16 1 0.10 -0.01 0.05 0.32 -0.01 -0.15 0.03 0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.0701 941.8173 1002.1354 Red. masses -- 1.4131 1.4226 1.8504 Frc consts -- 0.7358 0.7435 1.0949 IR Inten -- 63.0142 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 6 0.03 0.02 -0.03 0.02 0.02 0.03 0.02 0.04 0.06 3 1 0.22 -0.10 -0.44 0.21 -0.32 0.16 0.14 -0.07 -0.15 4 1 0.03 0.02 -0.47 -0.38 0.03 0.06 -0.02 -0.02 0.24 5 1 -0.02 0.02 0.01 -0.23 0.03 -0.07 0.14 0.04 0.21 6 6 -0.04 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 0.03 -0.08 7 1 -0.06 -0.02 -0.01 0.04 0.11 0.01 -0.38 -0.30 -0.11 8 1 -0.06 -0.02 -0.02 -0.19 -0.11 -0.19 -0.03 0.02 0.22 9 6 -0.04 -0.02 -0.01 0.00 0.10 0.04 0.15 -0.03 0.08 10 1 -0.06 -0.02 -0.01 -0.04 -0.11 -0.01 0.38 0.30 0.11 11 1 -0.06 -0.02 -0.02 0.19 0.11 0.19 0.03 -0.02 -0.22 12 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 -0.02 -0.04 -0.06 13 6 0.00 0.01 0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 14 1 -0.02 0.02 0.01 0.23 -0.03 0.07 -0.14 -0.04 -0.21 15 1 0.22 -0.10 -0.44 -0.21 0.32 -0.16 -0.14 0.07 0.15 16 1 0.03 0.02 -0.47 0.38 -0.03 -0.06 0.02 0.02 -0.24 16 17 18 AG AU AG Frequencies -- 1033.8706 1035.9812 1042.7178 Red. masses -- 2.5037 1.0877 1.3196 Frc consts -- 1.5768 0.6878 0.8453 IR Inten -- 0.0000 19.7613 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 2 6 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.02 -0.01 -0.09 3 1 0.03 -0.10 0.25 -0.03 -0.05 0.24 0.05 0.00 -0.18 4 1 -0.02 0.02 -0.27 0.02 0.02 -0.34 -0.10 0.00 0.27 5 1 0.04 0.02 -0.22 0.05 0.00 -0.54 -0.20 -0.02 0.55 6 6 -0.15 0.05 0.20 0.01 0.00 0.01 0.00 0.00 0.07 7 1 -0.15 0.16 0.24 0.11 0.05 -0.01 0.03 0.09 0.09 8 1 -0.34 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.01 -0.06 9 6 0.15 -0.05 -0.20 0.01 0.00 0.01 0.00 0.00 -0.07 10 1 0.15 -0.16 -0.24 0.11 0.05 -0.01 -0.03 -0.09 -0.09 11 1 0.34 -0.04 -0.11 -0.08 -0.01 0.03 0.05 -0.01 0.06 12 6 -0.02 -0.01 0.02 -0.02 -0.02 0.05 -0.02 0.01 0.09 13 6 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 14 1 -0.04 -0.02 0.22 0.05 0.00 -0.54 0.20 0.02 -0.55 15 1 -0.03 0.10 -0.25 -0.03 -0.05 0.24 -0.05 0.00 0.18 16 1 0.02 -0.02 0.27 0.02 0.02 -0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1068.0037 1203.2689 1251.0455 Red. masses -- 1.3472 2.0979 1.4167 Frc consts -- 0.9054 1.7896 1.3064 IR Inten -- 9.5717 0.0000 0.5912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.05 -0.05 -0.01 -0.04 -0.03 -0.01 2 6 0.02 0.07 0.04 0.06 0.13 0.02 0.06 0.08 -0.02 3 1 -0.13 0.17 0.01 -0.18 0.21 -0.04 -0.13 0.14 0.01 4 1 0.29 -0.04 -0.01 0.26 -0.04 0.07 0.14 -0.02 0.02 5 1 0.40 0.07 -0.08 0.29 0.12 0.07 0.07 0.08 0.07 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.01 -0.03 -0.07 0.02 7 1 -0.30 -0.06 0.04 -0.07 0.14 0.12 0.45 0.11 -0.07 8 1 0.27 0.00 -0.13 -0.24 -0.15 -0.27 -0.42 -0.10 -0.04 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.01 -0.03 -0.07 0.02 10 1 -0.30 -0.06 0.04 0.07 -0.14 -0.12 0.45 0.11 -0.07 11 1 0.27 0.00 -0.13 0.24 0.15 0.27 -0.42 -0.10 -0.04 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 0.06 0.08 -0.02 13 6 -0.01 -0.05 -0.01 0.05 0.05 0.01 -0.04 -0.03 -0.01 14 1 0.40 0.07 -0.08 -0.29 -0.12 -0.07 0.07 0.08 0.07 15 1 -0.13 0.17 0.01 0.18 -0.21 0.04 -0.13 0.14 0.01 16 1 0.29 -0.04 -0.01 -0.26 0.04 -0.07 0.14 -0.02 0.02 22 23 24 AU AG AG Frequencies -- 1288.9597 1323.1002 1339.1173 Red. masses -- 1.2804 1.1077 1.2604 Frc consts -- 1.2534 1.1425 1.3317 IR Inten -- 6.4708 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.07 0.00 2 6 -0.02 -0.03 -0.04 -0.02 0.01 0.01 -0.02 -0.06 0.00 3 1 0.06 -0.08 0.06 0.04 -0.06 0.00 0.03 -0.02 0.01 4 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 5 1 0.18 -0.03 0.07 -0.26 0.02 -0.10 0.53 -0.08 0.13 6 6 -0.08 0.00 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 7 1 0.44 0.04 -0.11 -0.45 0.02 0.20 -0.18 0.03 0.11 8 1 0.45 0.06 -0.13 0.35 0.02 -0.15 0.23 -0.01 -0.14 9 6 -0.08 0.00 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 10 1 0.44 0.04 -0.11 0.45 -0.02 -0.20 0.18 -0.03 -0.11 11 1 0.45 0.06 -0.13 -0.35 -0.02 0.15 -0.23 0.01 0.14 12 6 -0.02 -0.03 -0.04 0.02 -0.01 -0.01 0.02 0.06 0.00 13 6 0.01 0.03 0.01 -0.02 0.03 0.00 0.01 -0.07 0.00 14 1 0.18 -0.03 0.07 0.26 -0.02 0.10 -0.53 0.08 -0.13 15 1 0.06 -0.08 0.06 -0.04 0.06 0.00 -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 -- 1343.1866 1384.2632 1473.7162 Red. masses -- 1.2401 1.4036 1.1814 Frc consts -- 1.3182 1.5846 1.5118 IR Inten -- 1.3913 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 2 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 3 1 0.03 -0.06 0.02 0.07 -0.11 0.04 0.22 -0.41 0.05 4 1 0.30 -0.07 0.07 0.14 -0.01 0.01 0.39 0.02 0.11 5 1 -0.55 0.07 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.07 0.01 -0.03 0.41 0.00 -0.14 0.01 0.17 0.06 8 1 0.21 0.05 -0.02 0.45 0.03 -0.21 -0.09 -0.02 0.19 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.07 0.01 -0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.06 11 1 0.21 0.05 -0.02 -0.45 -0.03 0.21 0.09 0.02 -0.19 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 0.00 0.01 -0.02 0.00 14 1 -0.55 0.07 -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 -0.04 -0.22 0.41 -0.05 16 1 0.30 -0.07 0.07 -0.14 0.01 -0.01 -0.39 -0.02 -0.11 28 29 30 AU AG AU Frequencies -- 1476.2166 1508.6535 1523.3063 Red. masses -- 1.1822 1.1100 1.1069 Frc consts -- 1.5179 1.4884 1.5133 IR Inten -- 1.5110 0.0000 5.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 3 1 -0.23 0.43 -0.05 0.06 -0.13 0.02 -0.04 0.08 -0.01 4 1 -0.41 -0.02 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 5 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 7 1 -0.01 -0.11 -0.04 -0.02 -0.46 -0.13 0.00 0.47 0.13 8 1 0.08 0.02 -0.10 -0.20 0.03 -0.44 0.16 -0.03 0.46 9 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 10 1 -0.01 -0.11 -0.04 0.02 0.46 0.13 0.00 0.47 0.13 11 1 0.08 0.02 -0.10 0.20 -0.03 0.44 0.16 -0.03 0.46 12 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.03 0.00 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 0.43 -0.05 -0.06 0.13 -0.02 -0.04 0.08 -0.01 16 1 -0.41 -0.02 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.0254 1734.3228 3021.4443 Red. masses -- 4.4568 4.5044 1.0619 Frc consts -- 7.8683 7.9827 5.7118 IR Inten -- 0.0000 18.1458 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.12 0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 2 6 -0.26 0.11 -0.07 0.27 -0.11 0.07 0.00 0.00 0.00 3 1 0.02 0.32 0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 4 1 -0.31 -0.17 -0.09 0.30 0.17 0.08 0.00 -0.01 0.00 5 1 0.25 0.13 0.07 -0.26 -0.12 -0.07 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.01 -0.01 -0.01 -0.01 -0.05 7 1 0.10 0.03 0.00 -0.07 -0.03 -0.01 0.18 -0.20 0.57 8 1 -0.11 -0.01 -0.02 0.13 0.02 0.02 -0.04 0.32 0.00 9 6 -0.04 0.01 -0.01 -0.05 0.01 -0.01 0.01 0.01 0.05 10 1 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.20 -0.57 11 1 0.11 0.01 0.02 0.13 0.02 0.02 0.04 -0.32 0.00 12 6 0.26 -0.11 0.07 0.27 -0.11 0.07 0.00 0.00 0.00 13 6 -0.22 0.12 -0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 14 1 -0.25 -0.13 -0.07 -0.26 -0.12 -0.07 0.00 -0.02 0.00 15 1 -0.02 -0.32 -0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 16 1 0.31 0.17 0.09 0.30 0.17 0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.0949 3060.0192 3080.0456 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7451 6.0585 6.1622 IR Inten -- 53.6785 0.0000 35.9113 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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 6 6 -0.01 -0.02 -0.05 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 0.17 -0.19 0.54 0.09 -0.09 0.28 -0.10 0.11 -0.34 8 1 -0.04 0.38 0.01 0.06 -0.63 -0.03 -0.06 0.58 0.03 9 6 -0.01 -0.02 -0.05 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 0.17 -0.19 0.54 -0.09 0.09 -0.28 -0.10 0.11 -0.34 11 1 -0.04 0.38 0.01 -0.06 0.63 0.03 -0.06 0.58 0.03 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 0.00 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 -- 3135.8978 3136.9514 3155.5759 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2776 6.2817 6.2551 IR Inten -- 0.0000 56.0087 14.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.03 -0.01 2 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 3 1 -0.14 -0.08 -0.04 -0.14 -0.08 -0.04 0.34 0.20 0.09 4 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 5 1 0.01 0.68 0.02 0.01 0.67 0.02 0.00 0.16 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 8 1 0.00 0.04 0.00 -0.01 0.10 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.01 0.00 0.00 0.00 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 -0.03 0.03 -0.01 14 1 -0.01 -0.68 -0.02 0.01 0.67 0.02 0.00 0.16 0.00 15 1 0.14 0.08 0.04 -0.14 -0.08 -0.04 0.34 0.20 0.09 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 40 41 42 AG AG AU Frequencies -- 3155.8340 3234.0760 3234.1027 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2578 6.8741 6.8744 IR Inten -- 0.0000 0.0000 45.4504 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 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.34 -0.20 -0.09 0.47 0.26 0.13 -0.47 -0.26 -0.13 4 1 -0.01 0.55 0.01 -0.02 0.42 0.01 0.02 -0.43 -0.01 5 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 0.03 -0.01 0.04 0.06 0.01 0.04 0.06 0.01 14 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 0.20 0.09 -0.47 -0.26 -0.13 -0.47 -0.26 -0.13 16 1 0.01 -0.55 -0.01 0.02 -0.42 -0.01 0.02 -0.43 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 110.915631351.898901372.84807 X 0.99999 0.00036 0.00536 Y -0.00005 0.99834 -0.05759 Z -0.00537 0.05759 0.99833 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78090 0.06407 0.06309 Rotational constants (GHZ): 16.27130 1.33497 1.31460 Zero-point vibrational energy 374111.6 (Joules/Mol) 89.41481 (Kcal/Mol) Vibrational temperatures: 104.29 115.09 172.53 316.11 501.91 (Kelvin) 567.29 664.24 900.23 963.13 1133.54 1350.02 1350.42 1352.55 1355.06 1441.85 1487.51 1490.54 1500.24 1536.62 1731.23 1799.97 1854.52 1903.64 1926.69 1932.54 1991.64 2120.35 2123.94 2170.61 2191.70 2490.56 2495.30 4347.18 4361.06 4402.68 4431.49 4511.85 4513.37 4540.16 4540.54 4653.11 4653.15 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.142492 Thermal correction to Enthalpy= 0.142492 Thermal correction to Gibbs Free Energy= 0.142492 Sum of electronic and zero-point Energies= -234.469211 Sum of electronic and thermal Energies= -234.469211 Sum of electronic and thermal Enthalpies= -234.469211 Sum of electronic and thermal Free Energies= -234.469211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.415 5.962 -52.548 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.934 Rotational 0.000 2.981 -17.615 Vibrational 89.415 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.221316 -30.443205 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190419D-08 -8.720290 -20.079209 Rotational 0.315482D-04 -4.501026 -10.363996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023405 -0.000003647 -0.000003099 2 6 0.000067176 0.000034564 0.000041542 3 1 0.000023465 -0.000004627 -0.000002178 4 1 0.000010220 -0.000011434 -0.000001938 5 1 -0.000027324 0.000002961 -0.000018703 6 6 -0.000056591 -0.000068411 -0.000104096 7 1 -0.000001594 0.000005110 0.000018298 8 1 0.000005158 0.000013048 0.000022226 9 6 0.000056591 0.000068411 0.000104096 10 1 0.000001594 -0.000005110 -0.000018298 11 1 -0.000005158 -0.000013048 -0.000022226 12 6 -0.000067176 -0.000034564 -0.000041542 13 6 0.000023405 0.000003647 0.000003099 14 1 0.000027324 -0.000002961 0.000018703 15 1 -0.000023465 0.000004627 0.000002178 16 1 -0.000010220 0.000011434 0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104096 RMS 0.000035177 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 --- 0.00051 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04585 0.04838 0.06021 0.06190 0.06674 Eigenvalues --- 0.07622 0.08234 0.08784 0.08858 0.11707 Eigenvalues --- 0.13025 0.14215 0.15230 0.17126 0.17253 Eigenvalues --- 0.20251 0.21386 0.24103 0.30961 0.43232 Eigenvalues --- 0.50994 0.58329 0.58578 0.69759 0.74481 Eigenvalues --- 0.81603 0.82361 0.84103 0.95210 0.96782 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 62.25 degrees. ClnCor: largest displacement from symmetrization is 4.85D-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 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66541 -0.00002 0.00000 0.00004 0.00004 5.66545 Y1 -0.42543 0.00000 0.00000 0.00001 0.00002 -0.42542 Z1 0.25570 0.00000 0.00000 0.00005 0.00008 0.25577 X2 3.55474 0.00007 0.00000 0.00004 0.00004 3.55478 Y2 0.84186 0.00003 0.00000 0.00006 0.00007 0.84193 Z2 -0.28212 0.00004 0.00000 0.00015 0.00017 -0.28196 X3 7.41402 0.00002 0.00000 0.00025 0.00024 7.41426 Y3 0.53649 0.00000 0.00000 -0.00026 -0.00026 0.53623 Z3 0.74061 0.00000 0.00000 0.00008 0.00012 0.74073 X4 5.72798 0.00001 0.00000 0.00009 0.00009 5.72808 Y4 -2.48119 -0.00001 0.00000 -0.00001 -0.00001 -2.48120 Z4 0.22318 0.00000 0.00000 -0.00030 -0.00027 0.22290 X5 3.58425 -0.00003 0.00000 -0.00052 -0.00052 3.58373 Y5 2.90409 0.00000 0.00000 0.00008 0.00008 2.90417 Z5 -0.22130 -0.00002 0.00000 -0.00002 0.00000 -0.22130 X6 1.05716 -0.00006 0.00000 -0.00007 -0.00007 1.05709 Y6 -0.33747 -0.00007 0.00000 -0.00016 -0.00015 -0.33763 Z6 -0.95294 -0.00010 0.00000 -0.00014 -0.00013 -0.95307 X7 0.46033 0.00000 0.00000 -0.00011 -0.00009 0.46024 Y7 0.30322 0.00001 0.00000 -0.00004 -0.00004 0.30318 Z7 -2.83771 0.00002 0.00000 -0.00001 -0.00001 -2.83771 X8 1.26271 0.00001 0.00000 0.00003 0.00003 1.26275 Y8 -2.39921 0.00001 0.00000 -0.00011 -0.00011 -2.39931 Z8 -1.06344 0.00002 0.00000 0.00032 0.00032 -1.06312 X9 -1.05716 0.00006 0.00000 0.00007 0.00007 -1.05709 Y9 0.33747 0.00007 0.00000 0.00016 0.00015 0.33763 Z9 0.95294 0.00010 0.00000 0.00014 0.00013 0.95307 X10 -0.46033 0.00000 0.00000 0.00011 0.00009 -0.46024 Y10 -0.30322 -0.00001 0.00000 0.00004 0.00004 -0.30318 Z10 2.83771 -0.00002 0.00000 0.00001 0.00001 2.83771 X11 -1.26271 -0.00001 0.00000 -0.00003 -0.00003 -1.26275 Y11 2.39921 -0.00001 0.00000 0.00011 0.00011 2.39931 Z11 1.06344 -0.00002 0.00000 -0.00032 -0.00032 1.06312 X12 -3.55474 -0.00007 0.00000 -0.00004 -0.00004 -3.55478 Y12 -0.84186 -0.00003 0.00000 -0.00006 -0.00007 -0.84193 Z12 0.28212 -0.00004 0.00000 -0.00015 -0.00017 0.28196 X13 -5.66541 0.00002 0.00000 -0.00004 -0.00004 -5.66545 Y13 0.42543 0.00000 0.00000 -0.00001 -0.00002 0.42542 Z13 -0.25570 0.00000 0.00000 -0.00005 -0.00008 -0.25577 X14 -3.58425 0.00003 0.00000 0.00052 0.00052 -3.58373 Y14 -2.90409 0.00000 0.00000 -0.00008 -0.00008 -2.90417 Z14 0.22130 0.00002 0.00000 0.00002 0.00000 0.22130 X15 -7.41402 -0.00002 0.00000 -0.00025 -0.00024 -7.41426 Y15 -0.53649 0.00000 0.00000 0.00026 0.00026 -0.53623 Z15 -0.74061 0.00000 0.00000 -0.00008 -0.00012 -0.74073 X16 -5.72798 -0.00001 0.00000 -0.00009 -0.00009 -5.72808 Y16 2.48119 0.00001 0.00000 0.00001 0.00001 2.48120 Z16 -0.22318 0.00000 0.00000 0.00030 0.00027 -0.22290 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-6.682753D-08 Optimization completed. -- Stationary point found. 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EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 3 minutes 37.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 18:41:50 2011.