Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73741/Gau-8521.inp -scrdir=/home/scan-user-1/run/73741/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8522. 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 4-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3957830.cx1b/rwf --------------------------------- # freq hf/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=9,16=1,25=1,30=1,71=2/1,2,3; 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; ----------------------------- 1,5-hexadiene anti- frequency ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.27523 -2.67975 -0.039 H -1.15559 -3.71841 -0.28194 H -2.01656 -2.44652 0.70322 C -0.55666 -1.74288 -0.62049 H 0.17698 -2.01559 -1.36021 C -0.65609 -0.26819 -0.31682 H -0.84597 0.28653 -1.23042 H -1.48432 -0.08432 0.35916 C 0.65609 0.26819 0.31682 H 1.48432 0.08432 -0.35916 H 0.84597 -0.28653 1.23042 C 0.55666 1.74288 0.62049 H -0.17698 2.01559 1.36021 C 1.27523 2.67975 0.039 H 2.01656 2.44652 -0.70322 H 1.15559 3.71841 0.28194 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 -1.275225 -2.679751 -0.038996 2 1 0 -1.155590 -3.718409 -0.281942 3 1 0 -2.016558 -2.446519 0.703224 4 6 0 -0.556656 -1.742882 -0.620493 5 1 0 0.176976 -2.015593 -1.360207 6 6 0 -0.656091 -0.268192 -0.316824 7 1 0 -0.845969 0.286534 -1.230423 8 1 0 -1.484318 -0.084321 0.359161 9 6 0 0.656091 0.268192 0.316824 10 1 0 1.484318 0.084321 -0.359161 11 1 0 0.845969 -0.286534 1.230423 12 6 0 0.556656 1.742882 0.620493 13 1 0 -0.176976 2.015593 1.360207 14 6 0 1.275225 2.679751 0.038996 15 1 0 2.016558 2.446519 -0.703224 16 1 0 1.155590 3.718409 0.281942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073381 0.000000 3 H 1.074645 1.824698 0.000000 4 C 1.316132 2.091900 2.092521 0.000000 5 H 2.072581 2.416189 3.042209 1.076923 0.000000 6 C 2.505221 3.486361 2.763418 1.508911 2.199104 7 H 3.225307 4.127354 3.546667 2.138749 2.522508 8 H 2.634104 3.704817 2.445739 2.138014 3.073424 9 C 3.542168 4.419694 3.829101 2.528584 2.873614 10 H 3.918887 4.629885 4.448589 2.751825 2.668497 11 H 3.440694 4.251030 3.624574 2.741203 3.185681 12 C 4.832225 5.794124 4.917251 3.863944 4.265380 13 H 5.020974 6.044263 4.870948 4.265380 4.876104 14 C 5.935919 6.851884 6.128269 4.832225 5.020974 15 H 6.128269 6.945958 6.495071 4.917251 4.870948 16 H 6.851884 7.808059 6.945958 5.794124 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552752 2.156500 2.169656 0.000000 10 H 2.169656 2.496042 3.058958 1.084769 0.000000 11 H 2.156500 3.040859 2.496042 1.085559 1.752655 12 C 2.528584 2.741203 2.751825 1.508911 2.138014 13 H 2.873614 3.185681 2.668497 2.199104 3.073424 14 C 3.542168 3.440694 3.918887 2.505221 2.634104 15 H 3.829101 3.624574 4.448589 2.763418 2.445739 16 H 4.419694 4.251030 4.629885 3.486361 3.704817 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076923 0.000000 14 C 3.225307 1.316132 2.072581 0.000000 15 H 3.546667 2.092521 3.042209 1.074645 0.000000 16 H 4.127354 2.091900 2.416189 1.073381 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 -1.275225 -2.679751 -0.038996 2 1 0 -1.155590 -3.718409 -0.281942 3 1 0 -2.016558 -2.446519 0.703224 4 6 0 -0.556656 -1.742882 -0.620493 5 1 0 0.176976 -2.015593 -1.360207 6 6 0 -0.656091 -0.268192 -0.316824 7 1 0 -0.845969 0.286534 -1.230423 8 1 0 -1.484318 -0.084321 0.359161 9 6 0 0.656091 0.268192 0.316824 10 1 0 1.484318 0.084321 -0.359161 11 1 0 0.845969 -0.286534 1.230423 12 6 0 0.556656 1.742882 0.620493 13 1 0 -0.176976 2.015593 1.360207 14 6 0 1.275225 2.679751 0.038996 15 1 0 2.016558 2.446519 -0.703224 16 1 0 1.155590 3.718409 0.281942 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053166 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976912946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 (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. 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=4687580. SCF Done: E(RHF) = -231.692535279 A.U. after 11 cycles Convg = 0.4056D-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 canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D+01 2.41D+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= 6.29D-01 1.87D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 8.40D-02 9.77D-02. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-03 8.99D-03. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.34D-05 1.02D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.38D-07 1.09D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-09 1.17D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.76D-11 1.25D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-13 1.24D-07. Inverted reduced A of dimension 27 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.82D-02 4.20D-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= 1.39D-03 1.07D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.44D-05 1.78D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.57D-07 9.53D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.64D-09 7.18D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.34D-11 7.60D-07. 17 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 9.38D-14 6.26D-08. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 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 (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 0.396010 0.399805 0.544571 -0.040980 -0.080102 2 H 0.396010 0.466151 -0.021668 -0.051141 -0.002115 0.002628 3 H 0.399805 -0.021668 0.469531 -0.054808 0.002310 -0.001951 4 C 0.544571 -0.051141 -0.054808 5.268854 0.398238 0.273842 5 H -0.040980 -0.002115 0.002310 0.398238 0.459301 -0.040147 6 C -0.080102 0.002628 -0.001951 0.273842 -0.040147 5.462989 7 H 0.000950 -0.000059 0.000058 -0.045509 -0.000553 0.382656 8 H 0.001785 0.000055 0.002263 -0.049643 0.002211 0.391661 9 C 0.000763 -0.000070 0.000056 -0.082180 -0.000137 0.234554 10 H 0.000182 0.000000 0.000003 -0.000107 0.001403 -0.043498 11 H 0.000918 -0.000010 0.000062 0.000959 0.000209 -0.049134 12 C -0.000055 0.000001 -0.000001 0.004460 -0.000032 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000182 0.000918 -0.000055 2 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 3 H 0.000058 0.002263 0.000056 0.000003 0.000062 -0.000001 4 C -0.045509 -0.049643 -0.082180 -0.000107 0.000959 0.004460 5 H -0.000553 0.002211 -0.000137 0.001403 0.000209 -0.000032 6 C 0.382656 0.391661 0.234554 -0.043498 -0.049134 -0.082180 7 H 0.500985 -0.022574 -0.049134 -0.001045 0.003368 0.000959 8 H -0.022574 0.499274 -0.043498 0.002813 -0.001045 -0.000107 9 C -0.049134 -0.043498 5.462989 0.391661 0.382656 0.273842 10 H -0.001045 0.002813 0.391661 0.499274 -0.022574 -0.049643 11 H 0.003368 -0.001045 0.382656 -0.022574 0.500985 -0.045509 12 C 0.000959 -0.000107 0.273842 -0.049643 -0.045509 5.268854 13 H 0.000209 0.001403 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000918 0.000182 -0.080102 0.001785 0.000950 0.544571 15 H 0.000062 0.000003 -0.001951 0.002263 0.000058 -0.054808 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.000209 0.000918 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.419405 2 H 0.210218 3 H 0.204339 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.228721 8 H 0.215216 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.143438 2 H 0.029274 3 H 0.036943 4 C 0.024144 5 H 0.011293 6 C 0.081290 7 H -0.018766 8 H -0.020739 9 C 0.081290 10 H -0.020739 11 H -0.018766 12 C 0.024144 13 H 0.011293 14 C -0.143438 15 H 0.036943 16 H 0.029274 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077221 2 H 0.000000 3 H 0.000000 4 C 0.035437 5 H 0.000000 6 C 0.041785 7 H 0.000000 8 H 0.000000 9 C 0.041785 10 H 0.000000 11 H 0.000000 12 C 0.035437 13 H 0.000000 14 C -0.077221 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2375 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= -39.7480 YY= -38.1638 ZZ= -39.2752 XY= -0.3051 XZ= -3.2602 YZ= 0.1971 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6856 YY= 0.8986 ZZ= -0.2129 XY= -0.3051 XZ= -3.2602 YZ= 0.1971 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= -268.1109 YYYY= -830.8439 ZZZZ= -104.7621 XXXY= -188.8317 XXXZ= -31.1316 YYYX= -165.4985 YYYZ= -35.9976 ZZZX= -20.4553 ZZZY= -49.2805 XXYY= -196.0024 XXZZ= -62.8732 YYZZ= -173.3300 XXYZ= -29.7592 YYXZ= -19.4743 ZZXY= -68.1511 N-N= 2.130976912946D+02 E-N=-9.643705921013D+02 KE= 2.312831631472D+02 Symmetry AG KE= 1.171603283641D+02 Symmetry AU KE= 1.141228347831D+02 Exact polarizability: 50.536 18.283 79.681 -14.791 -5.572 43.123 Approx polarizability: 43.314 11.055 58.114 -14.553 -6.165 40.130 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 --- -5.7089 -2.3468 -2.0786 -0.0010 -0.0009 -0.0009 Low frequencies --- 71.2021 85.6862 116.1470 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 -- 71.2021 85.6862 116.1470 Red. masses -- 2.6543 2.7318 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 0.17 -0.03 0.14 -0.08 0.08 0.15 -0.10 -0.09 -0.09 2 1 0.21 -0.03 0.14 -0.16 0.03 0.31 -0.07 -0.07 -0.14 3 1 0.33 -0.08 0.31 -0.08 0.25 0.10 -0.25 -0.13 -0.23 4 6 -0.07 0.02 -0.08 0.00 -0.06 0.02 0.04 -0.06 0.11 5 1 -0.22 0.06 -0.25 -0.01 -0.22 0.08 0.17 -0.04 0.24 6 6 -0.11 0.02 -0.07 0.09 -0.02 -0.17 -0.03 -0.07 0.12 7 1 -0.13 0.02 -0.06 0.15 -0.11 -0.24 -0.25 -0.11 0.15 8 1 -0.10 -0.01 -0.05 0.07 0.11 -0.23 0.07 -0.14 0.27 9 6 -0.11 0.02 -0.07 0.09 -0.02 -0.17 0.03 0.07 -0.12 10 1 -0.10 -0.01 -0.05 0.07 0.11 -0.23 -0.07 0.14 -0.27 11 1 -0.13 0.02 -0.06 0.15 -0.11 -0.24 0.25 0.11 -0.15 12 6 -0.07 0.02 -0.08 0.00 -0.06 0.02 -0.04 0.06 -0.11 13 1 -0.22 0.06 -0.25 -0.01 -0.22 0.08 -0.17 0.04 -0.24 14 6 0.17 -0.03 0.14 -0.08 0.08 0.15 0.10 0.09 0.09 15 1 0.33 -0.08 0.31 -0.08 0.25 0.10 0.25 0.13 0.23 16 1 0.21 -0.03 0.14 -0.16 0.03 0.31 0.07 0.07 0.14 4 5 6 AU AG AG Frequencies -- 248.8306 376.4960 444.6725 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 6.8856 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 0.04 -0.03 -0.01 0.05 0.16 0.00 -0.02 0.09 0.02 2 1 0.26 -0.04 0.13 0.18 0.14 0.16 -0.32 0.04 0.09 3 1 -0.20 -0.06 -0.24 -0.12 0.20 -0.19 0.13 0.34 0.09 4 6 0.07 0.01 0.09 0.09 0.14 0.05 0.10 -0.07 -0.09 5 1 0.31 0.02 0.32 0.29 0.17 0.23 -0.02 -0.13 -0.18 6 6 -0.12 0.03 -0.08 -0.03 0.07 0.06 0.04 -0.09 0.03 7 1 -0.09 -0.06 -0.14 -0.14 0.15 0.13 -0.16 -0.03 0.11 8 1 -0.16 0.04 -0.13 0.06 0.00 0.19 0.07 -0.30 0.12 9 6 -0.12 0.03 -0.08 0.03 -0.07 -0.06 -0.04 0.09 -0.03 10 1 -0.16 0.04 -0.13 -0.06 0.00 -0.19 -0.07 0.30 -0.12 11 1 -0.09 -0.06 -0.14 0.14 -0.15 -0.13 0.16 0.03 -0.11 12 6 0.07 0.01 0.09 -0.09 -0.14 -0.05 -0.10 0.07 0.09 13 1 0.31 0.02 0.32 -0.29 -0.17 -0.23 0.02 0.13 0.18 14 6 0.04 -0.03 -0.01 -0.05 -0.16 0.00 0.02 -0.09 -0.02 15 1 -0.20 -0.06 -0.24 0.12 -0.20 0.19 -0.13 -0.34 -0.09 16 1 0.26 -0.04 0.13 -0.18 -0.14 -0.16 0.32 -0.04 -0.09 7 8 9 AU AG AU Frequencies -- 505.5420 682.2940 744.7807 Red. masses -- 1.9491 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7357 0.0000 32.9091 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 -0.01 -0.11 -0.01 0.00 0.03 -0.02 0.00 -0.02 0.02 2 1 0.11 -0.04 -0.25 -0.27 0.10 -0.43 0.37 -0.05 0.34 3 1 0.00 -0.37 0.08 0.21 -0.07 0.22 -0.23 -0.04 -0.21 4 6 -0.09 0.03 0.09 0.07 0.05 0.11 -0.10 0.01 -0.08 5 1 -0.15 0.04 0.02 -0.15 0.11 -0.12 0.10 -0.05 0.14 6 6 0.08 0.08 -0.04 0.06 0.00 0.03 0.06 0.01 0.01 7 1 0.25 -0.04 -0.15 0.13 -0.15 -0.07 -0.01 0.17 0.13 8 1 0.04 0.32 -0.15 0.00 0.12 -0.07 0.17 -0.01 0.15 9 6 0.08 0.08 -0.04 -0.06 0.00 -0.03 0.06 0.01 0.01 10 1 0.04 0.32 -0.15 0.00 -0.12 0.07 0.17 -0.01 0.15 11 1 0.25 -0.04 -0.15 -0.13 0.15 0.07 -0.01 0.17 0.13 12 6 -0.09 0.03 0.09 -0.07 -0.05 -0.11 -0.10 0.01 -0.08 13 1 -0.15 0.04 0.02 0.15 -0.11 0.12 0.10 -0.05 0.14 14 6 -0.01 -0.11 -0.01 0.00 -0.03 0.02 0.00 -0.02 0.02 15 1 0.00 -0.37 0.08 -0.21 0.07 -0.22 -0.23 -0.04 -0.21 16 1 0.11 -0.04 -0.25 0.27 -0.10 0.43 0.37 -0.05 0.34 10 11 12 AU AU AG Frequencies -- 854.5555 975.4240 1027.8769 Red. masses -- 1.2447 2.9021 1.7806 Frc consts -- 0.5355 1.6269 1.1084 IR Inten -- 5.0361 0.3722 0.0000 Raman Activ -- 0.0000 0.0000 9.6764 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 0.01 0.02 -0.01 -0.01 -0.12 0.00 -0.02 0.07 0.02 2 1 0.05 -0.01 0.13 -0.33 -0.22 0.27 0.42 0.15 -0.13 3 1 0.00 0.10 -0.05 0.07 0.24 -0.02 -0.13 -0.32 0.02 4 6 -0.02 0.01 -0.04 0.05 -0.13 -0.06 -0.05 0.06 0.00 5 1 0.04 0.07 0.00 0.07 -0.07 -0.07 -0.09 -0.16 0.04 6 6 -0.02 -0.05 0.07 -0.02 0.21 0.05 0.10 -0.11 -0.02 7 1 0.49 -0.05 -0.04 0.05 0.24 0.05 -0.04 -0.07 0.03 8 1 -0.30 0.13 -0.32 -0.09 0.18 -0.02 0.09 -0.28 0.01 9 6 -0.02 -0.05 0.07 -0.02 0.21 0.05 -0.10 0.11 0.02 10 1 -0.30 0.13 -0.32 -0.09 0.18 -0.02 -0.09 0.28 -0.01 11 1 0.49 -0.05 -0.04 0.05 0.24 0.05 0.04 0.07 -0.03 12 6 -0.02 0.01 -0.04 0.05 -0.13 -0.06 0.05 -0.06 0.00 13 1 0.04 0.07 0.00 0.07 -0.07 -0.07 0.09 0.16 -0.04 14 6 0.01 0.02 -0.01 -0.01 -0.12 0.00 0.02 -0.07 -0.02 15 1 0.00 0.10 -0.05 0.07 0.24 -0.02 0.13 0.32 -0.02 16 1 0.05 -0.01 0.13 -0.33 -0.22 0.27 -0.42 -0.15 0.13 13 14 15 AG AG AU Frequencies -- 1050.5200 1095.2069 1112.1296 Red. masses -- 2.8327 1.6686 1.2405 Frc consts -- 1.8419 1.1792 0.9040 IR Inten -- 0.0000 0.0000 153.0334 Raman Activ -- 14.2516 9.5212 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 -0.02 -0.05 0.02 -0.02 -0.01 -0.06 -0.07 0.01 -0.07 2 1 -0.03 -0.05 -0.02 0.20 -0.08 0.40 0.24 -0.02 0.23 3 1 -0.05 -0.11 0.02 0.13 0.16 0.04 0.39 -0.06 0.42 4 6 0.03 -0.05 -0.02 -0.03 0.01 -0.02 0.01 0.00 0.01 5 1 0.01 -0.24 0.03 0.01 0.18 -0.04 0.15 -0.03 0.16 6 6 0.21 0.17 0.04 0.09 -0.04 0.12 0.00 0.00 0.00 7 1 0.07 0.40 0.21 0.25 -0.24 -0.04 -0.02 0.00 0.00 8 1 0.30 0.01 0.19 0.01 0.24 -0.06 -0.01 -0.02 0.00 9 6 -0.21 -0.17 -0.04 -0.09 0.04 -0.12 0.00 0.00 0.00 10 1 -0.30 -0.01 -0.19 -0.01 -0.24 0.06 -0.01 -0.02 0.00 11 1 -0.07 -0.40 -0.21 -0.25 0.24 0.04 -0.02 0.00 0.00 12 6 -0.03 0.05 0.02 0.03 -0.01 0.02 0.01 0.00 0.01 13 1 -0.01 0.24 -0.03 -0.01 -0.18 0.04 0.15 -0.03 0.16 14 6 0.02 0.05 -0.02 0.02 0.01 0.06 -0.07 0.01 -0.07 15 1 0.05 0.11 -0.02 -0.13 -0.16 -0.04 0.39 -0.06 0.42 16 1 0.03 0.05 0.02 -0.20 0.08 -0.40 0.24 -0.02 0.23 16 17 18 AG AU AG Frequencies -- 1113.6983 1160.2217 1175.0373 Red. masses -- 1.2592 1.1756 1.3871 Frc consts -- 0.9202 0.9323 1.1284 IR Inten -- 0.0000 1.9216 0.0000 Raman Activ -- 4.6232 0.0000 18.2187 Depolar (P) -- 0.5570 0.0000 0.6273 Depolar (U) -- 0.7154 0.0000 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.06 -0.01 -0.02 -0.05 0.04 0.00 0.04 2 1 -0.16 0.01 -0.12 0.12 -0.09 0.35 -0.26 0.03 -0.25 3 1 -0.39 0.10 -0.43 -0.02 0.18 -0.11 0.07 0.02 0.06 4 6 -0.02 0.01 -0.01 0.02 0.01 0.06 -0.08 0.01 -0.07 5 1 -0.18 0.08 -0.20 -0.28 0.24 -0.32 0.40 -0.01 0.41 6 6 0.03 -0.02 0.04 0.00 -0.02 0.00 0.03 -0.03 0.04 7 1 0.09 -0.08 -0.01 -0.07 -0.17 -0.08 0.07 -0.06 0.00 8 1 0.02 0.07 -0.01 0.09 0.13 0.07 -0.02 0.04 -0.04 9 6 -0.03 0.02 -0.04 0.00 -0.02 0.00 -0.03 0.03 -0.04 10 1 -0.02 -0.07 0.01 0.09 0.13 0.07 0.02 -0.04 0.04 11 1 -0.09 0.08 0.01 -0.07 -0.17 -0.08 -0.07 0.06 0.00 12 6 0.02 -0.01 0.01 0.02 0.01 0.06 0.08 -0.01 0.07 13 1 0.18 -0.08 0.20 -0.28 0.24 -0.32 -0.40 0.01 -0.41 14 6 -0.07 0.01 -0.06 -0.01 -0.02 -0.05 -0.04 0.00 -0.04 15 1 0.39 -0.10 0.43 -0.02 0.18 -0.11 -0.07 -0.02 -0.06 16 1 0.16 -0.01 0.12 0.12 -0.09 0.35 0.26 -0.03 0.25 19 20 21 AU AG AU Frequencies -- 1177.2468 1305.5472 1377.4642 Red. masses -- 1.2544 1.9288 1.3244 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6405 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 0.04 -0.04 -0.01 -0.02 0.07 0.03 0.00 -0.05 -0.01 2 1 -0.32 -0.08 0.01 0.23 0.15 -0.20 -0.15 -0.09 0.10 3 1 0.14 0.25 0.01 -0.09 -0.26 0.05 0.04 0.10 -0.01 4 6 -0.07 0.04 -0.01 0.06 -0.08 -0.07 -0.01 0.06 0.06 5 1 0.27 0.27 0.25 0.00 -0.33 -0.05 -0.06 0.12 0.00 6 6 0.01 -0.04 -0.01 -0.08 0.04 0.11 0.01 -0.02 -0.06 7 1 -0.07 -0.14 -0.06 0.20 -0.06 -0.01 0.16 0.44 0.19 8 1 0.15 0.18 0.10 -0.18 0.27 -0.09 -0.08 -0.39 -0.09 9 6 0.01 -0.04 -0.01 0.08 -0.04 -0.11 0.01 -0.02 -0.06 10 1 0.15 0.18 0.10 0.18 -0.27 0.09 -0.08 -0.39 -0.09 11 1 -0.07 -0.14 -0.06 -0.20 0.06 0.01 0.16 0.44 0.19 12 6 -0.07 0.04 -0.01 -0.06 0.08 0.07 -0.01 0.06 0.06 13 1 0.27 0.27 0.25 0.00 0.33 0.05 -0.06 0.12 0.00 14 6 0.04 -0.04 -0.01 0.02 -0.07 -0.03 0.00 -0.05 -0.01 15 1 0.14 0.25 0.01 0.09 0.26 -0.05 0.04 0.10 -0.01 16 1 -0.32 -0.08 0.01 -0.23 -0.15 0.20 -0.15 -0.09 0.10 22 23 24 AU AG AU Frequencies -- 1429.7961 1443.5144 1469.5865 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 75.1878 0.0000 Depolar (P) -- 0.0000 0.5867 0.0000 Depolar (U) -- 0.0000 0.7395 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.03 -0.02 0.03 -0.06 -0.01 0.06 2 1 -0.05 -0.05 0.08 -0.05 -0.03 0.04 -0.02 -0.01 0.03 3 1 0.01 0.08 -0.04 -0.06 -0.13 0.04 -0.13 -0.28 0.08 4 6 -0.04 0.04 0.00 0.02 0.02 0.00 0.04 -0.01 -0.05 5 1 -0.04 -0.14 0.06 0.06 0.27 -0.06 0.19 0.54 -0.11 6 6 0.07 0.05 0.04 -0.01 -0.02 0.03 0.03 0.01 0.00 7 1 -0.23 -0.35 -0.15 0.30 0.32 0.18 -0.04 -0.07 -0.04 8 1 -0.23 -0.39 -0.20 -0.24 -0.28 -0.17 -0.06 -0.16 -0.06 9 6 0.07 0.05 0.04 0.01 0.02 -0.03 0.03 0.01 0.00 10 1 -0.23 -0.39 -0.20 0.24 0.28 0.17 -0.06 -0.16 -0.06 11 1 -0.23 -0.35 -0.15 -0.30 -0.32 -0.18 -0.04 -0.07 -0.04 12 6 -0.04 0.04 0.00 -0.02 -0.02 0.00 0.04 -0.01 -0.05 13 1 -0.04 -0.14 0.06 -0.06 -0.27 0.06 0.19 0.54 -0.11 14 6 0.02 -0.02 -0.01 0.03 0.02 -0.03 -0.06 -0.01 0.06 15 1 0.01 0.08 -0.04 0.06 0.13 -0.04 -0.13 -0.28 0.08 16 1 -0.05 -0.05 0.08 0.05 0.03 -0.04 -0.02 -0.01 0.03 25 26 27 AG AG AG Frequencies -- 1471.1838 1497.7378 1613.8049 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 -- 13.2818 9.8808 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 -0.05 0.01 0.05 0.00 -0.01 0.00 -0.01 0.00 0.01 2 1 0.03 0.03 -0.02 -0.04 -0.03 0.06 0.34 0.12 -0.31 3 1 -0.11 -0.24 0.07 -0.03 -0.04 -0.02 0.09 0.41 -0.04 4 6 0.04 -0.03 -0.05 -0.01 0.01 -0.01 -0.03 -0.07 0.02 5 1 0.19 0.50 -0.10 -0.01 -0.03 0.00 0.03 0.19 -0.01 6 6 0.02 0.01 -0.03 0.03 0.10 0.04 0.02 0.01 0.00 7 1 -0.18 -0.17 -0.11 -0.27 -0.32 -0.15 -0.10 0.10 0.07 8 1 0.14 0.12 0.09 -0.31 -0.36 -0.24 -0.10 -0.01 -0.12 9 6 -0.02 -0.01 0.03 -0.03 -0.10 -0.04 -0.02 -0.01 0.00 10 1 -0.14 -0.12 -0.09 0.31 0.36 0.24 0.10 0.01 0.12 11 1 0.18 0.17 0.11 0.27 0.32 0.15 0.10 -0.10 -0.07 12 6 -0.04 0.03 0.05 0.01 -0.01 0.01 0.03 0.07 -0.02 13 1 -0.19 -0.50 0.10 0.01 0.03 0.00 -0.03 -0.19 0.01 14 6 0.05 -0.01 -0.05 0.00 0.01 0.00 0.01 0.00 -0.01 15 1 0.11 0.24 -0.07 0.03 0.04 0.02 -0.09 -0.41 0.04 16 1 -0.03 -0.03 0.02 0.04 0.03 -0.06 -0.34 -0.12 0.31 28 29 30 AU AG AU Frequencies -- 1617.2403 1647.0821 1656.2259 Red. masses -- 1.1807 1.0888 1.0989 Frc consts -- 1.8195 1.7404 1.7759 IR Inten -- 2.7023 0.0000 12.6761 Raman Activ -- 0.0000 22.3540 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 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.35 -0.12 0.32 -0.08 -0.03 0.08 0.05 0.02 -0.05 3 1 -0.08 -0.42 0.03 -0.02 -0.10 0.00 0.02 0.07 0.00 4 6 0.03 0.07 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 5 1 -0.04 -0.21 0.01 -0.02 -0.04 -0.01 0.01 0.01 0.01 6 6 -0.02 -0.01 0.00 0.04 -0.04 0.00 -0.04 0.04 -0.01 7 1 0.08 -0.06 -0.05 -0.40 0.18 0.21 0.41 -0.17 -0.22 8 1 0.07 0.05 0.09 -0.16 0.33 -0.31 0.18 -0.31 0.34 9 6 -0.02 -0.01 0.00 -0.04 0.04 0.00 -0.04 0.04 -0.01 10 1 0.07 0.05 0.09 0.16 -0.33 0.31 0.18 -0.31 0.34 11 1 0.08 -0.06 -0.05 0.40 -0.18 -0.21 0.41 -0.17 -0.22 12 6 0.03 0.07 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.00 13 1 -0.04 -0.21 0.01 0.02 0.04 0.01 0.01 0.01 0.01 14 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.08 -0.42 0.03 0.02 0.10 0.00 0.02 0.07 0.00 16 1 -0.35 -0.12 0.32 0.08 0.03 -0.08 0.05 0.02 -0.05 31 32 33 AG AU AG Frequencies -- 1855.6358 1858.1493 3198.7691 Red. masses -- 4.0011 4.0485 1.0574 Frc consts -- 8.1174 8.2358 6.3743 IR Inten -- 0.0000 16.8592 0.0000 Raman Activ -- 55.9053 0.0000 141.8217 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 0.13 0.18 -0.11 -0.13 -0.18 0.11 0.00 0.00 0.00 2 1 -0.23 0.10 0.23 0.23 -0.10 -0.23 0.00 0.00 0.00 3 1 0.04 -0.37 -0.08 -0.04 0.36 0.08 -0.01 0.00 0.01 4 6 -0.13 -0.22 0.10 0.13 0.22 -0.10 0.00 0.00 0.00 5 1 -0.03 0.28 0.06 0.03 -0.29 -0.06 0.01 0.00 -0.01 6 6 0.01 0.02 -0.01 -0.02 -0.04 0.01 -0.03 0.03 -0.02 7 1 0.02 0.11 0.04 0.00 -0.09 -0.03 0.09 -0.29 0.48 8 1 -0.02 -0.10 -0.01 0.03 0.12 0.02 0.31 -0.06 -0.27 9 6 -0.01 -0.02 0.01 -0.02 -0.04 0.01 0.03 -0.03 0.02 10 1 0.02 0.10 0.01 0.03 0.12 0.02 -0.31 0.06 0.27 11 1 -0.02 -0.11 -0.04 0.00 -0.09 -0.03 -0.09 0.29 -0.48 12 6 0.13 0.22 -0.10 0.13 0.22 -0.10 0.00 0.00 0.00 13 1 0.03 -0.28 -0.06 0.03 -0.29 -0.06 -0.01 0.00 0.01 14 6 -0.13 -0.18 0.11 -0.13 -0.18 0.11 0.00 0.00 0.00 15 1 -0.04 0.37 0.08 -0.04 0.36 0.08 0.01 0.00 -0.01 16 1 0.23 -0.10 -0.23 0.23 -0.10 -0.23 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.0683 3228.9164 3253.1526 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7732 6.8887 IR Inten -- 48.1975 0.0000 24.1233 Raman Activ -- 0.0000 111.2638 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 3 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 -0.01 0.00 0.01 0.05 -0.02 -0.05 -0.10 0.03 0.10 6 6 -0.04 0.03 -0.01 0.03 0.01 -0.06 -0.03 -0.01 0.06 7 1 0.08 -0.27 0.45 0.08 -0.22 0.34 -0.08 0.23 -0.38 8 1 0.35 -0.07 -0.30 -0.43 0.10 0.35 0.40 -0.09 -0.32 9 6 -0.04 0.03 -0.01 -0.03 -0.01 0.06 -0.03 -0.01 0.06 10 1 0.35 -0.07 -0.30 0.43 -0.10 -0.35 0.40 -0.09 -0.32 11 1 0.08 -0.27 0.45 -0.08 0.22 -0.34 -0.08 0.23 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.01 0.00 0.01 -0.05 0.02 0.05 -0.10 0.03 0.10 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 37 38 39 AG AU AU Frequencies -- 3302.9887 3304.2275 3315.9324 Red. masses -- 1.0705 1.0693 1.0848 Frc consts -- 6.8809 6.8787 7.0275 IR Inten -- 0.0000 41.3733 12.2353 Raman Activ -- 49.0296 0.0000 0.0000 Depolar (P) -- 0.6365 0.0000 0.0000 Depolar (U) -- 0.7779 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.02 2 1 0.04 -0.34 -0.08 -0.04 0.35 0.09 -0.03 0.26 0.06 3 1 -0.20 0.07 0.20 0.21 -0.07 -0.22 0.32 -0.10 -0.32 4 6 0.03 -0.01 -0.03 -0.03 0.01 0.03 0.03 0.00 -0.03 5 1 -0.36 0.13 0.37 0.34 -0.13 -0.35 -0.31 0.11 0.31 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 7 1 0.01 -0.02 0.03 -0.01 0.03 -0.05 0.01 -0.03 0.04 8 1 -0.03 0.01 0.03 0.08 -0.02 -0.07 -0.04 0.01 0.03 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 10 1 0.03 -0.01 -0.03 0.08 -0.02 -0.07 -0.04 0.01 0.03 11 1 -0.01 0.02 -0.03 -0.01 0.03 -0.05 0.01 -0.03 0.04 12 6 -0.03 0.01 0.03 -0.03 0.01 0.03 0.03 0.00 -0.03 13 1 0.36 -0.13 -0.37 0.34 -0.13 -0.35 -0.31 0.11 0.31 14 6 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.02 15 1 0.20 -0.07 -0.20 0.21 -0.07 -0.22 0.32 -0.10 -0.32 16 1 -0.04 0.34 0.08 -0.04 0.35 0.09 -0.03 0.26 0.06 40 41 42 AG AG AU Frequencies -- 3315.9384 3385.4260 3385.4765 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0193 7.5219 7.5221 IR Inten -- 0.0000 0.0000 45.3051 Raman Activ -- 253.5012 153.5411 0.0000 Depolar (P) -- 0.1526 0.5935 0.0000 Depolar (U) -- 0.2647 0.7449 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 -0.05 -0.03 -0.03 0.05 0.03 2 1 0.04 -0.27 -0.07 -0.06 0.53 0.12 0.06 -0.53 -0.12 3 1 -0.33 0.11 0.33 -0.30 0.09 0.30 0.30 -0.09 -0.30 4 6 -0.03 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 5 1 0.29 -0.11 -0.30 -0.08 0.03 0.08 0.08 -0.03 -0.08 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 -0.01 8 1 0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 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 0.01 -0.01 -0.01 0.02 -0.01 -0.01 11 1 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 12 6 0.03 0.00 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 13 1 -0.29 0.11 0.30 0.08 -0.03 -0.08 0.08 -0.03 -0.08 14 6 -0.03 -0.02 0.03 -0.03 0.05 0.03 -0.03 0.05 0.03 15 1 0.33 -0.11 -0.33 0.30 -0.09 -0.30 0.30 -0.09 -0.30 16 1 -0.04 0.27 0.07 0.06 -0.53 -0.12 0.06 -0.53 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.467801323.204741340.13691 X 0.41110 -0.65965 0.62917 Y 0.90533 0.21468 -0.36645 Z 0.10666 0.72026 0.68546 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76333 0.06546 0.06463 Rotational constants (GHZ): 15.90532 1.36392 1.34668 Zero-point vibrational energy 401690.6 (Joules/Mol) 96.00637 (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 1403.42 1478.88 1511.46 1575.76 1600.10 1602.36 1669.30 1690.61 1693.79 1878.39 1981.86 2057.16 2076.89 2114.40 2116.70 2154.91 2321.90 2326.85 2369.78 2382.94 2669.84 2673.46 4602.31 4612.81 4645.68 4680.56 4752.26 4754.04 4770.88 4770.89 4870.87 4870.94 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 0.114535D-55 -55.941060 -128.809052 Total V=0 0.270403D+15 14.432012 33.230936 Vib (Bot) 0.244046D-68 -68.612529 -157.986185 Vib (Bot) 1 0.289611D+01 0.461815 1.063369 Vib (Bot) 2 0.240127D+01 0.380441 0.875999 Vib (Bot) 3 0.176102D+01 0.245764 0.565893 Vib (Bot) 4 0.784790D+00 -0.105247 -0.242340 Vib (Bot) 5 0.481406D+00 -0.317489 -0.731045 Vib (Bot) 6 0.387311D+00 -0.411940 -0.948527 Vib (Bot) 7 0.323500D+00 -0.490125 -1.128555 Vib (V=0) 0.576161D+02 1.760544 4.053803 Vib (V=0) 1 0.343895D+01 0.536426 1.235168 Vib (V=0) 2 0.295278D+01 0.470230 1.082746 Vib (V=0) 3 0.233063D+01 0.367472 0.846137 Vib (V=0) 4 0.143053D+01 0.155498 0.358048 Vib (V=0) 5 0.119408D+01 0.077035 0.177379 Vib (V=0) 6 0.113246D+01 0.054024 0.124395 Vib (V=0) 7 0.109553D+01 0.039623 0.091236 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 -0.000009628 -0.000023350 -0.000006551 2 1 0.000003320 0.000001551 0.000006665 3 1 -0.000006071 -0.000000749 0.000003533 4 6 0.000011048 0.000023369 0.000006377 5 1 0.000000628 -0.000002093 -0.000010137 6 6 -0.000052303 -0.000045660 -0.000039519 7 1 -0.000000891 0.000003141 0.000001947 8 1 0.000012324 0.000015427 0.000001963 9 6 0.000052303 0.000045660 0.000039519 10 1 -0.000012324 -0.000015427 -0.000001963 11 1 0.000000891 -0.000003141 -0.000001947 12 6 -0.000011048 -0.000023369 -0.000006377 13 1 -0.000000628 0.000002093 0.000010137 14 6 0.000009628 0.000023350 0.000006551 15 1 0.000006071 0.000000749 -0.000003533 16 1 -0.000003320 -0.000001551 -0.000006665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052303 RMS 0.000018703 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 --- 1.70253 1.70274 Angle between quadratic step and forces= 70.67 degrees. ClnCor: largest displacement from symmetrization is 3.48D-12 for atom 15. 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 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.40983 -0.00001 0.00000 0.00000 -0.00001 -2.40983 Y1 -5.06400 -0.00002 0.00000 -0.00009 -0.00009 -5.06408 Z1 -0.07369 -0.00001 0.00000 0.00001 0.00001 -0.07368 X2 -2.18375 0.00000 0.00000 0.00025 0.00023 -2.18352 Y2 -7.02677 0.00000 0.00000 -0.00008 -0.00008 -7.02686 Z2 -0.53279 0.00001 0.00000 0.00013 0.00013 -0.53266 X3 -3.81074 -0.00001 0.00000 -0.00003 -0.00003 -3.81078 Y3 -4.62325 0.00000 0.00000 -0.00021 -0.00020 -4.62345 Z3 1.32890 0.00000 0.00000 0.00004 0.00005 1.32895 X4 -1.05193 0.00001 0.00000 -0.00012 -0.00013 -1.05205 Y4 -3.29357 0.00002 0.00000 0.00002 0.00002 -3.29355 Z4 -1.17256 0.00001 0.00000 -0.00003 -0.00003 -1.17259 X5 0.33444 0.00000 0.00000 -0.00022 -0.00023 0.33420 Y5 -3.80892 0.00000 0.00000 0.00004 0.00004 -3.80888 Z5 -2.57042 -0.00001 0.00000 -0.00017 -0.00017 -2.57059 X6 -1.23983 -0.00005 0.00000 -0.00010 -0.00011 -1.23994 Y6 -0.50681 -0.00005 0.00000 0.00000 0.00000 -0.50681 Z6 -0.59871 -0.00004 0.00000 -0.00014 -0.00014 -0.59885 X7 -1.59865 0.00000 0.00000 0.00015 0.00015 -1.59850 Y7 0.54147 0.00000 0.00000 0.00006 0.00006 0.54153 Z7 -2.32516 0.00000 0.00000 -0.00014 -0.00014 -2.32531 X8 -2.80495 0.00001 0.00000 -0.00001 -0.00001 -2.80496 Y8 -0.15934 0.00002 0.00000 0.00036 0.00037 -0.15897 Z8 0.67872 0.00000 0.00000 -0.00015 -0.00015 0.67857 X9 1.23983 0.00005 0.00000 0.00010 0.00011 1.23994 Y9 0.50681 0.00005 0.00000 0.00000 0.00000 0.50681 Z9 0.59871 0.00004 0.00000 0.00014 0.00014 0.59885 X10 2.80495 -0.00001 0.00000 0.00001 0.00001 2.80496 Y10 0.15934 -0.00002 0.00000 -0.00036 -0.00037 0.15897 Z10 -0.67872 0.00000 0.00000 0.00015 0.00015 -0.67857 X11 1.59865 0.00000 0.00000 -0.00015 -0.00015 1.59850 Y11 -0.54147 0.00000 0.00000 -0.00006 -0.00006 -0.54153 Z11 2.32516 0.00000 0.00000 0.00014 0.00014 2.32531 X12 1.05193 -0.00001 0.00000 0.00012 0.00013 1.05205 Y12 3.29357 -0.00002 0.00000 -0.00002 -0.00002 3.29355 Z12 1.17256 -0.00001 0.00000 0.00003 0.00003 1.17259 X13 -0.33444 0.00000 0.00000 0.00022 0.00023 -0.33420 Y13 3.80892 0.00000 0.00000 -0.00004 -0.00004 3.80888 Z13 2.57042 0.00001 0.00000 0.00017 0.00017 2.57059 X14 2.40983 0.00001 0.00000 0.00000 0.00001 2.40983 Y14 5.06400 0.00002 0.00000 0.00009 0.00009 5.06408 Z14 0.07369 0.00001 0.00000 -0.00001 -0.00001 0.07368 X15 3.81074 0.00001 0.00000 0.00003 0.00003 3.81078 Y15 4.62325 0.00000 0.00000 0.00021 0.00020 4.62345 Z15 -1.32890 0.00000 0.00000 -0.00004 -0.00005 -1.32895 X16 2.18375 0.00000 0.00000 -0.00025 -0.00023 2.18352 Y16 7.02677 0.00000 0.00000 0.00008 0.00008 7.02686 Z16 0.53279 -0.00001 0.00000 -0.00013 -0.00013 0.53266 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.066702D-08 Optimization completed. -- Stationary point found. 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 4 19:04:03 2013.