Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_Freq0K_.chk Default route: MaxDisk=10GB ----------------------------------------------------- # 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=1,140=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; ---------------- Anti2_ci_Freq_0K ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87338 0.48213 -0.1306 H 1.86532 1.57386 -0.11742 C 3.00003 -0.15957 0.18115 H 3.05654 -1.24659 0.183 H 3.91067 0.37342 0.44167 C 0.57029 -0.17601 -0.49312 H 0.26207 0.13869 -1.50067 H 0.7024 -1.2653 -0.52983 C -0.57029 0.17601 0.49312 H -0.26207 -0.13869 1.50067 H -0.7024 1.2653 0.52983 C -1.87338 -0.48213 0.1306 H -1.86532 -1.57386 0.11742 C -3.00003 0.15957 -0.18115 H -3.05654 1.24659 -0.183 H -3.91067 -0.37342 -0.44167 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 1.873377 0.482130 -0.130595 2 1 0 1.865321 1.573860 -0.117421 3 6 0 3.000033 -0.159568 0.181145 4 1 0 3.056543 -1.246588 0.183000 5 1 0 3.910665 0.373422 0.441672 6 6 0 0.570285 -0.176011 -0.493117 7 1 0 0.262069 0.138691 -1.500665 8 1 0 0.702397 -1.265300 -0.529830 9 6 0 -0.570285 0.176011 0.493117 10 1 0 -0.262069 -0.138691 1.500665 11 1 0 -0.702397 1.265300 0.529830 12 6 0 -1.873377 -0.482130 0.130595 13 1 0 -1.865321 -1.573860 0.117421 14 6 0 -3.000033 0.159568 -0.181145 15 1 0 -3.056543 1.246588 -0.183000 16 1 0 -3.910665 -0.373422 -0.441672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091839 0.000000 3 C 1.333534 2.093200 0.000000 4 H 2.118181 3.076392 1.088489 0.000000 5 H 2.118926 2.436610 1.086832 1.849559 0.000000 6 C 1.504201 2.209143 2.521621 2.790116 3.511958 7 H 2.142745 2.558025 3.227056 3.544406 4.140051 8 H 2.141050 3.095691 2.647123 2.459772 3.731248 9 C 2.540514 2.873833 3.599599 3.908176 4.485591 10 H 2.757999 3.174401 3.518931 3.738564 4.335370 11 H 2.772026 2.665956 3.982439 4.534259 4.699315 12 C 3.877652 4.273929 4.884335 4.989114 5.855244 13 H 4.273929 4.886817 5.067144 4.933169 6.104020 14 C 4.884335 5.067144 6.019460 6.228322 6.942001 15 H 4.989114 4.933169 6.228322 6.612088 7.049441 16 H 5.855244 6.104020 6.942001 7.049441 7.906407 6 7 8 9 10 6 C 0.000000 7 H 1.099631 0.000000 8 H 1.097885 1.762839 0.000000 9 C 1.548379 2.160873 2.177962 0.000000 10 H 2.160873 3.059353 2.514429 1.099631 0.000000 11 H 2.177962 2.514429 3.082249 1.097885 1.762839 12 C 2.540514 2.757999 2.772026 1.504201 2.142745 13 H 2.873833 3.174401 2.665956 2.209143 2.558025 14 C 3.599599 3.518931 3.982439 2.521621 3.227056 15 H 3.908176 3.738564 4.534259 2.790116 3.544406 16 H 4.485591 4.335370 4.699315 3.511958 4.140051 11 12 13 14 15 11 H 0.000000 12 C 2.141050 0.000000 13 H 3.095691 1.091839 0.000000 14 C 2.647123 1.333534 2.093200 0.000000 15 H 2.459772 2.118181 3.076392 1.088489 0.000000 16 H 3.731248 2.118926 2.436610 1.086832 1.849559 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 1.873377 0.482130 -0.130595 2 1 0 1.865321 1.573860 -0.117421 3 6 0 3.000033 -0.159568 0.181145 4 1 0 3.056543 -1.246588 0.183000 5 1 0 3.910665 0.373422 0.441672 6 6 0 0.570285 -0.176011 -0.493117 7 1 0 0.262069 0.138691 -1.500665 8 1 0 0.702397 -1.265300 -0.529830 9 6 0 -0.570285 0.176011 0.493117 10 1 0 -0.262069 -0.138691 1.500665 11 1 0 -0.702397 1.265300 0.529830 12 6 0 -1.873377 -0.482130 0.130595 13 1 0 -1.865321 -1.573860 0.117421 14 6 0 -3.000033 0.159568 -0.181145 15 1 0 -3.056543 1.246588 -0.183000 16 1 0 -3.910665 -0.373422 -0.441672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3445481 1.3365657 1.3162812 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859048326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (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. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611701269 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.68D+01 5.74D+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= 1.25D+01 8.89D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.13D-01 1.68D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.68D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-05 7.80D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.50D-08 2.91D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.46D-11 9.42D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.93D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (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 -0.80862 -0.76792 -0.70911 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47486 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38015 -0.35062 -0.33833 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24662 Alpha virt. eigenvalues -- 0.01994 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15799 0.18785 0.18830 Alpha virt. eigenvalues -- 0.19140 0.20592 0.24353 0.29683 0.31246 Alpha virt. eigenvalues -- 0.37520 0.37741 0.48795 0.51646 0.53034 Alpha virt. eigenvalues -- 0.53183 0.54844 0.58045 0.60560 0.60756 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67848 0.68781 0.70369 Alpha virt. eigenvalues -- 0.74654 0.76290 0.79369 0.83504 0.84901 Alpha virt. eigenvalues -- 0.86696 0.87557 0.90049 0.90135 0.93159 Alpha virt. eigenvalues -- 0.93342 0.95926 0.96572 0.99383 1.10445 Alpha virt. eigenvalues -- 1.17508 1.18913 1.30465 1.30958 1.33678 Alpha virt. eigenvalues -- 1.37828 1.47340 1.48768 1.60928 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71139 1.75442 1.85523 1.90211 Alpha virt. eigenvalues -- 1.91175 1.94116 1.98939 1.99924 2.01715 Alpha virt. eigenvalues -- 2.08913 2.13621 2.20151 2.23354 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35748 2.41827 2.46354 2.51932 Alpha virt. eigenvalues -- 2.59866 2.61717 2.78455 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93624 4.10564 4.12834 4.18608 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770347 0.367103 0.684993 -0.035268 -0.024699 0.388357 2 H 0.367103 0.610142 -0.047487 0.006119 -0.008201 -0.056897 3 C 0.684993 -0.047487 5.007068 0.368726 0.365377 -0.032350 4 H -0.035268 0.006119 0.368726 0.574891 -0.043778 -0.012408 5 H -0.024699 -0.008201 0.365377 -0.043778 0.568451 0.004904 6 C 0.388357 -0.056897 -0.032350 -0.012408 0.004904 5.054605 7 H -0.032388 -0.001954 0.000820 0.000154 -0.000207 0.363112 8 H -0.037926 0.005399 -0.006774 0.007086 0.000054 0.367812 9 C -0.041056 -0.002109 -0.001596 0.000191 -0.000103 0.351899 10 H 0.000502 -0.000168 0.001652 0.000066 -0.000051 -0.043992 11 H -0.002062 0.004042 0.000082 0.000020 0.000005 -0.038438 12 C 0.003961 0.000030 -0.000045 -0.000008 0.000002 -0.041056 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 -0.002109 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 -0.001596 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.032388 -0.037926 -0.041056 0.000502 -0.002062 0.003961 2 H -0.001954 0.005399 -0.002109 -0.000168 0.004042 0.000030 3 C 0.000820 -0.006774 -0.001596 0.001652 0.000082 -0.000045 4 H 0.000154 0.007086 0.000191 0.000066 0.000020 -0.000008 5 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 6 C 0.363112 0.367812 0.351899 -0.043992 -0.038438 -0.041056 7 H 0.596197 -0.035471 -0.043992 0.006298 -0.004587 0.000502 8 H -0.035471 0.597619 -0.038438 -0.004587 0.005348 -0.002062 9 C -0.043992 -0.038438 5.054605 0.363112 0.367812 0.388357 10 H 0.006298 -0.004587 0.363112 0.596197 -0.035471 -0.032388 11 H -0.004587 0.005348 0.367812 -0.035471 0.597619 -0.037926 12 C 0.000502 -0.002062 0.388357 -0.032388 -0.037926 4.770347 13 H -0.000168 0.004042 -0.056897 -0.001954 0.005399 0.367103 14 C 0.001652 0.000082 -0.032350 0.000820 -0.006774 0.684993 15 H 0.000066 0.000020 -0.012408 0.000154 0.007086 -0.035268 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024699 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 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 -0.002109 -0.001596 0.000191 -0.000103 7 H -0.000168 0.001652 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056897 -0.032350 -0.012408 0.004904 10 H -0.001954 0.000820 0.000154 -0.000207 11 H 0.005399 -0.006774 0.007086 0.000054 12 C 0.367103 0.684993 -0.035268 -0.024699 13 H 0.610142 -0.047487 0.006119 -0.008201 14 C -0.047487 5.007068 0.368726 0.365377 15 H 0.006119 0.368726 0.574891 -0.043778 16 H -0.008201 0.365377 -0.043778 0.568451 Mulliken charges: 1 1 C -0.041841 2 H 0.123975 3 C -0.340465 4 H 0.134209 5 H 0.138246 6 C -0.301930 7 H 0.150017 8 H 0.137790 9 C -0.301930 10 H 0.150017 11 H 0.137790 12 C -0.041841 13 H 0.123975 14 C -0.340465 15 H 0.134209 16 H 0.138246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082134 3 C -0.068010 6 C -0.014124 9 C -0.014124 12 C 0.082134 14 C -0.068010 APT charges: 1 1 C 0.069948 2 H -0.013597 3 C -0.106901 4 H 0.017955 5 H 0.013832 6 C 0.103611 7 H -0.043714 8 H -0.041133 9 C 0.103611 10 H -0.043714 11 H -0.041133 12 C 0.069948 13 H -0.013597 14 C -0.106901 15 H 0.017955 16 H 0.013832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056351 3 C -0.075115 6 C 0.018764 9 C 0.018764 12 C 0.056351 14 C -0.075115 Electronic spatial extent (au): = 926.2355 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= -38.4190 YY= -35.7646 ZZ= -40.5350 XY= 0.0526 XZ= 1.1809 YZ= -0.1627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1795 YY= 2.4750 ZZ= -2.2955 XY= 0.0526 XZ= 1.1809 YZ= -0.1627 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= -1040.0685 YYYY= -100.5973 ZZZZ= -84.2892 XXXY= -1.4412 XXXZ= 22.1354 YYYX= -9.1336 YYYZ= -1.0676 ZZZX= -8.1253 ZZZY= -1.9043 XXYY= -186.8646 XXZZ= -214.9791 YYZZ= -33.4336 XXYZ= 1.8660 YYXZ= -1.7091 ZZXY= -2.8848 N-N= 2.114859048326D+02 E-N=-9.649386965390D+02 KE= 2.322232548547D+02 Symmetry AG KE= 1.176804524127D+02 Symmetry AU KE= 1.145428024419D+02 Exact polarizability: 93.189 -7.658 58.559 10.473 -1.431 38.136 Approx polarizability: 117.498 -18.644 86.993 17.235 -4.869 54.598 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 --- -14.5624 -11.8466 -3.9541 0.0008 0.0011 0.0013 Low frequencies --- 73.3196 80.2379 120.4222 Diagonal vibrational polarizability: 1.6180694 0.9706918 3.7551228 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 -- 73.3196 80.2379 120.4128 Red. masses -- 2.7410 2.6409 2.4656 Frc consts -- 0.0087 0.0100 0.0211 IR Inten -- 0.0222 0.1163 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.04 0.13 2 1 0.08 0.00 -0.31 -0.18 0.00 -0.18 -0.06 -0.04 0.28 3 6 -0.06 0.00 0.22 0.04 0.18 0.00 0.13 0.02 -0.10 4 1 -0.12 0.00 0.44 0.18 0.19 0.13 0.23 0.03 -0.26 5 1 -0.07 0.00 0.26 -0.03 0.33 -0.09 0.11 0.07 -0.12 6 6 0.04 0.00 -0.13 0.01 -0.18 0.05 0.06 -0.09 0.10 7 1 0.05 -0.01 -0.14 -0.04 -0.30 0.03 0.19 -0.25 0.01 8 1 0.04 0.00 -0.11 0.11 -0.17 0.15 0.06 -0.09 0.29 9 6 0.04 0.00 -0.13 0.01 -0.18 0.05 -0.06 0.09 -0.10 10 1 0.05 -0.01 -0.14 -0.04 -0.30 0.03 -0.19 0.25 -0.01 11 1 0.04 0.00 -0.11 0.11 -0.17 0.15 -0.06 0.09 -0.29 12 6 0.03 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.04 -0.13 13 1 0.08 0.00 -0.31 -0.18 0.00 -0.18 0.06 0.04 -0.28 14 6 -0.06 0.00 0.22 0.04 0.18 0.00 -0.13 -0.02 0.10 15 1 -0.12 0.00 0.44 0.18 0.19 0.13 -0.23 -0.03 0.26 16 1 -0.07 0.00 0.26 -0.03 0.33 -0.09 -0.11 -0.07 0.12 4 5 6 AU AG AG Frequencies -- 219.9449 349.3817 394.5040 Red. masses -- 1.7588 2.4901 1.9722 Frc consts -- 0.0501 0.1791 0.1808 IR Inten -- 0.1569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.10 0.17 0.01 -0.03 0.02 0.15 0.02 2 1 -0.18 -0.02 0.41 0.30 0.01 -0.28 0.12 0.15 -0.09 3 6 0.01 0.04 0.03 0.16 0.00 0.02 -0.08 -0.05 -0.04 4 1 0.17 0.05 -0.27 0.11 -0.01 0.28 -0.38 -0.07 0.01 5 1 -0.09 0.10 0.26 0.21 0.01 -0.18 0.09 -0.29 -0.14 6 6 0.03 -0.04 -0.13 0.07 0.09 0.01 0.06 0.03 0.08 7 1 0.10 0.05 -0.13 0.10 0.22 0.04 0.09 -0.17 0.00 8 1 0.04 -0.03 -0.21 0.06 0.09 -0.16 0.22 0.05 0.24 9 6 0.03 -0.04 -0.13 -0.07 -0.09 -0.01 -0.06 -0.03 -0.08 10 1 0.10 0.05 -0.13 -0.10 -0.22 -0.04 -0.09 0.17 0.00 11 1 0.04 -0.03 -0.21 -0.06 -0.09 0.16 -0.22 -0.05 -0.24 12 6 -0.04 -0.02 0.10 -0.17 -0.01 0.03 -0.02 -0.15 -0.02 13 1 -0.18 -0.02 0.41 -0.30 -0.01 0.28 -0.12 -0.15 0.09 14 6 0.01 0.04 0.03 -0.16 0.00 -0.02 0.08 0.05 0.04 15 1 0.17 0.05 -0.27 -0.11 0.01 -0.28 0.38 0.07 -0.01 16 1 -0.09 0.10 0.26 -0.21 -0.01 0.18 -0.09 0.29 0.14 7 8 9 AU AG AU Frequencies -- 462.3922 627.1079 670.9224 Red. masses -- 1.9531 1.5435 1.4716 Frc consts -- 0.2460 0.3576 0.3903 IR Inten -- 2.9125 0.0000 20.1120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.08 -0.04 0.11 0.04 -0.01 -0.12 2 1 -0.04 0.13 0.10 -0.03 -0.04 -0.23 -0.02 -0.02 0.21 3 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 4 1 -0.33 -0.04 -0.19 -0.06 0.01 0.31 0.15 0.00 -0.28 5 1 0.00 -0.26 0.10 0.06 0.08 -0.49 -0.13 0.03 0.47 6 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 7 1 0.07 -0.27 -0.05 0.08 0.19 0.06 -0.18 -0.13 0.04 8 1 0.29 -0.05 0.19 -0.11 0.01 -0.12 -0.06 0.02 0.20 9 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 10 1 0.07 -0.27 -0.05 -0.08 -0.19 -0.06 -0.18 -0.13 0.04 11 1 0.29 -0.05 0.19 0.11 -0.01 0.12 -0.06 0.02 0.20 12 6 0.00 0.13 0.00 0.08 0.04 -0.11 0.04 -0.01 -0.12 13 1 -0.04 0.13 0.10 0.03 0.04 0.23 -0.02 -0.02 0.21 14 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 15 1 -0.33 -0.04 -0.19 0.06 -0.01 -0.31 0.15 0.00 -0.28 16 1 0.00 -0.26 0.10 -0.06 -0.08 0.49 -0.13 0.03 0.47 10 11 12 AU AU AG Frequencies -- 789.7853 939.6536 941.3020 Red. masses -- 1.2084 2.0952 1.3357 Frc consts -- 0.4441 1.0900 0.6973 IR Inten -- 4.0463 5.5559 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.06 -0.07 -0.04 0.02 0.01 -0.02 2 1 0.09 -0.01 0.00 0.04 -0.07 0.02 -0.05 0.01 0.00 3 6 0.02 -0.01 0.00 -0.11 -0.04 0.01 -0.01 0.01 0.11 4 1 0.10 -0.01 0.06 0.32 -0.01 -0.08 0.03 0.01 -0.46 5 1 0.01 0.06 -0.10 -0.29 0.36 -0.22 0.21 -0.09 -0.46 6 6 -0.04 0.05 -0.06 0.14 0.07 0.05 -0.01 -0.03 -0.02 7 1 0.17 -0.39 -0.25 0.16 0.08 0.04 -0.02 0.00 -0.01 8 1 -0.05 0.03 0.46 0.18 0.07 0.05 -0.04 -0.03 -0.04 9 6 -0.04 0.05 -0.06 0.14 0.07 0.05 0.01 0.03 0.02 10 1 0.17 -0.39 -0.25 0.16 0.08 0.04 0.02 0.00 0.01 11 1 -0.05 0.03 0.46 0.18 0.07 0.05 0.04 0.03 0.04 12 6 -0.01 -0.01 0.04 -0.06 -0.07 -0.04 -0.02 -0.01 0.02 13 1 0.09 -0.01 0.00 0.04 -0.07 0.02 0.05 -0.01 0.00 14 6 0.02 -0.01 0.00 -0.11 -0.04 0.01 0.01 -0.01 -0.11 15 1 0.10 -0.01 0.06 0.32 -0.01 -0.08 -0.03 -0.01 0.46 16 1 0.01 0.06 -0.10 -0.29 0.36 -0.22 -0.21 0.09 0.46 13 14 15 AU AG AG Frequencies -- 942.6896 944.2016 1003.8622 Red. masses -- 1.3689 1.4218 1.8709 Frc consts -- 0.7168 0.7468 1.1108 IR Inten -- 68.4259 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.02 0.02 0.03 0.02 0.04 0.06 2 1 0.02 -0.01 -0.02 -0.23 0.02 -0.08 0.14 0.05 0.20 3 6 0.01 -0.01 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.01 4 1 -0.07 -0.01 0.47 -0.39 0.02 0.06 -0.02 -0.01 0.23 5 1 -0.20 0.07 0.45 0.22 -0.32 0.16 0.14 -0.06 -0.14 6 6 0.03 0.01 0.01 0.00 -0.10 -0.04 -0.15 0.03 -0.08 7 1 0.05 0.01 0.00 0.03 0.10 0.01 -0.38 -0.31 -0.11 8 1 0.04 0.02 0.02 -0.18 -0.11 -0.19 -0.04 0.03 0.22 9 6 0.03 0.01 0.01 0.00 0.10 0.04 0.15 -0.03 0.08 10 1 0.05 0.01 0.00 -0.03 -0.10 -0.01 0.38 0.31 0.11 11 1 0.04 0.02 0.02 0.18 0.11 0.19 0.04 -0.03 -0.22 12 6 -0.02 -0.01 0.03 -0.02 -0.02 -0.03 -0.02 -0.04 -0.06 13 1 0.02 -0.01 -0.02 0.23 -0.02 0.08 -0.14 -0.05 -0.20 14 6 0.01 -0.01 -0.12 -0.06 -0.05 0.02 -0.06 0.01 -0.01 15 1 -0.07 -0.01 0.47 0.39 -0.02 -0.06 0.02 0.01 -0.23 16 1 -0.20 0.07 0.45 -0.22 0.32 -0.16 -0.14 0.06 0.14 16 17 18 AG AU AG Frequencies -- 1034.5938 1039.6258 1045.8007 Red. masses -- 2.7132 1.0786 1.2389 Frc consts -- 1.7111 0.6869 0.7983 IR Inten -- 0.0000 19.9427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.02 -0.02 0.05 0.02 -0.01 -0.08 2 1 0.01 0.01 -0.16 0.06 -0.01 -0.54 -0.20 -0.02 0.55 3 6 0.03 0.02 0.02 0.00 0.01 0.00 -0.01 0.00 0.01 4 1 -0.04 0.02 -0.25 0.02 0.01 -0.34 -0.10 0.00 0.29 5 1 0.04 -0.11 0.24 -0.03 -0.05 0.24 0.05 0.00 -0.19 6 6 -0.15 0.05 0.22 0.01 0.00 0.01 0.01 0.00 0.06 7 1 -0.15 0.18 0.25 0.11 0.05 -0.01 0.03 0.07 0.06 8 1 -0.37 0.03 0.09 -0.08 -0.01 0.03 -0.02 0.00 -0.06 9 6 0.15 -0.05 -0.22 0.01 0.00 0.01 -0.01 0.00 -0.06 10 1 0.15 -0.18 -0.25 0.11 0.05 -0.01 -0.03 -0.07 -0.06 11 1 0.37 -0.03 -0.09 -0.08 -0.01 0.03 0.02 0.00 0.06 12 6 -0.02 0.00 0.03 -0.02 -0.02 0.05 -0.02 0.01 0.08 13 1 -0.01 -0.01 0.16 0.06 -0.01 -0.54 0.20 0.02 -0.55 14 6 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.01 0.00 -0.01 15 1 0.04 -0.02 0.25 0.02 0.01 -0.34 0.10 0.00 -0.29 16 1 -0.04 0.11 -0.24 -0.03 -0.05 0.24 -0.05 0.00 0.19 19 20 21 AU AG AU Frequencies -- 1070.6201 1205.2281 1253.9913 Red. masses -- 1.3344 2.0863 1.4033 Frc consts -- 0.9012 1.7855 1.3001 IR Inten -- 9.7365 0.0000 0.5993 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.04 0.06 0.13 0.02 0.05 0.08 -0.02 2 1 0.40 0.08 -0.08 0.28 0.13 0.08 0.06 0.08 0.06 3 6 -0.01 -0.05 -0.01 -0.05 -0.06 -0.01 -0.03 -0.03 -0.01 4 1 0.29 -0.03 -0.01 0.27 -0.03 0.07 0.14 -0.02 0.03 5 1 -0.13 0.17 0.01 -0.19 0.21 -0.05 -0.13 0.13 0.00 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.01 -0.03 -0.07 0.03 7 1 -0.29 -0.07 0.04 -0.08 0.14 0.12 0.45 0.12 -0.06 8 1 0.27 0.01 -0.12 -0.23 -0.16 -0.27 -0.42 -0.11 -0.04 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.01 -0.03 -0.07 0.03 10 1 -0.29 -0.07 0.04 0.08 -0.14 -0.12 0.45 0.12 -0.06 11 1 0.27 0.01 -0.12 0.23 0.16 0.27 -0.42 -0.11 -0.04 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 0.05 0.08 -0.02 13 1 0.40 0.08 -0.08 -0.28 -0.13 -0.08 0.06 0.08 0.06 14 6 -0.01 -0.05 -0.01 0.05 0.06 0.01 -0.03 -0.03 -0.01 15 1 0.29 -0.03 -0.01 -0.27 0.03 -0.07 0.14 -0.02 0.03 16 1 -0.13 0.17 0.01 0.19 -0.21 0.05 -0.13 0.13 0.00 22 23 24 AU AG AG Frequencies -- 1292.3120 1327.1878 1343.1124 Red. masses -- 1.2680 1.0989 1.2496 Frc consts -- 1.2477 1.1404 1.3281 IR Inten -- 6.4346 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 -0.02 0.01 0.01 -0.01 -0.06 0.00 2 1 0.18 -0.03 0.07 -0.25 0.01 -0.10 0.53 -0.07 0.14 3 6 0.01 0.03 0.00 0.03 -0.03 0.01 -0.01 0.07 0.00 4 1 -0.06 0.02 -0.04 0.13 -0.03 0.04 -0.25 0.06 -0.07 5 1 0.05 -0.08 0.06 0.05 -0.06 0.00 0.03 -0.02 0.01 6 6 -0.08 0.00 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 7 1 0.44 0.05 -0.11 -0.45 0.01 0.19 -0.17 0.03 0.10 8 1 0.45 0.07 -0.13 0.36 0.02 -0.15 0.22 -0.01 -0.13 9 6 -0.08 0.00 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 10 1 0.44 0.05 -0.11 0.45 -0.01 -0.19 0.17 -0.03 -0.10 11 1 0.45 0.07 -0.13 -0.36 -0.02 0.15 -0.22 0.01 0.13 12 6 -0.01 -0.03 -0.04 0.02 -0.01 -0.01 0.01 0.06 0.00 13 1 0.18 -0.03 0.07 0.25 -0.01 0.10 -0.53 0.07 -0.14 14 6 0.01 0.03 0.00 -0.03 0.03 -0.01 0.01 -0.07 0.00 15 1 -0.06 0.02 -0.04 -0.13 0.03 -0.04 0.25 -0.06 0.07 16 1 0.05 -0.08 0.06 -0.05 0.06 0.00 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1347.3187 1387.1223 1478.3797 Red. masses -- 1.2302 1.3866 1.1724 Frc consts -- 1.3157 1.5719 1.5097 IR Inten -- 1.3767 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 2 1 0.55 -0.06 0.16 0.00 0.02 -0.01 0.17 0.01 0.06 3 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 4 1 -0.30 0.06 -0.08 0.14 -0.01 0.01 0.39 0.03 0.12 5 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 0.23 -0.40 0.06 6 6 0.03 -0.02 -0.01 -0.12 -0.04 0.02 0.03 -0.01 -0.01 7 1 -0.07 -0.01 0.03 0.42 0.01 -0.13 0.01 0.17 0.05 8 1 -0.21 -0.05 0.02 0.46 0.04 -0.21 -0.09 -0.02 0.18 9 6 0.03 -0.02 -0.01 0.12 0.04 -0.02 -0.03 0.01 0.01 10 1 -0.07 -0.01 0.03 -0.42 -0.01 0.13 -0.01 -0.17 -0.05 11 1 -0.21 -0.05 0.02 -0.46 -0.04 0.21 0.09 0.02 -0.18 12 6 0.01 -0.05 0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 0.55 -0.06 0.16 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 -0.03 0.07 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 15 1 -0.30 0.06 -0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.12 16 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 -0.23 0.40 -0.06 28 29 30 AU AG AU Frequencies -- 1480.9280 1513.7518 1528.5235 Red. masses -- 1.1733 1.0988 1.0972 Frc consts -- 1.5161 1.4835 1.5104 IR Inten -- 1.5143 0.0000 5.6515 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 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 3 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 4 1 -0.41 -0.03 -0.12 0.11 0.01 0.02 -0.08 -0.01 -0.01 5 1 -0.24 0.42 -0.06 0.07 -0.12 0.02 -0.04 0.08 -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 -0.01 -0.46 -0.12 -0.01 0.47 0.12 8 1 0.09 0.02 -0.10 -0.19 0.01 -0.44 0.16 -0.02 0.47 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 0.01 0.46 0.12 -0.01 0.47 0.12 11 1 0.09 0.02 -0.10 0.19 -0.01 0.44 0.16 -0.02 0.47 12 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 -0.12 -0.11 -0.01 -0.02 -0.08 -0.01 -0.01 16 1 -0.24 0.42 -0.06 -0.07 0.12 -0.02 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.9419 1735.2157 3033.7268 Red. masses -- 4.3769 4.4249 1.0532 Frc consts -- 7.7355 7.8498 5.7111 IR Inten -- 0.0000 18.2089 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.10 -0.07 0.27 -0.10 0.07 0.00 0.00 0.00 2 1 0.25 0.13 0.07 -0.26 -0.13 -0.07 0.00 0.02 0.00 3 6 0.22 -0.12 0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 4 1 -0.31 -0.17 -0.09 0.30 0.17 0.09 0.00 -0.01 0.00 5 1 0.01 0.33 0.01 -0.02 -0.32 -0.01 0.00 0.00 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 1 0.10 0.03 0.00 -0.07 -0.03 -0.01 0.18 -0.19 0.57 8 1 -0.11 -0.02 -0.02 0.13 0.03 0.02 -0.04 0.31 0.00 9 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 10 1 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.19 -0.57 11 1 0.11 0.02 0.02 0.13 0.03 0.02 0.04 -0.31 0.00 12 6 0.26 -0.10 0.07 0.27 -0.10 0.07 0.00 0.00 0.00 13 1 -0.25 -0.13 -0.07 -0.26 -0.13 -0.07 0.00 -0.02 0.00 14 6 -0.22 0.12 -0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 15 1 0.31 0.17 0.09 0.30 0.17 0.09 0.00 0.01 0.00 16 1 -0.01 -0.33 -0.01 -0.02 -0.32 -0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3043.3503 3072.1132 3092.1720 Red. masses -- 1.0527 1.0889 1.0932 Frc consts -- 5.7443 6.0548 6.1587 IR Inten -- 53.9642 0.0000 35.9605 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 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.17 -0.18 0.54 0.09 -0.08 0.28 -0.10 0.10 -0.34 8 1 -0.05 0.38 0.00 0.07 -0.63 -0.02 -0.07 0.58 0.02 9 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 0.17 -0.18 0.54 -0.09 0.08 -0.28 -0.10 0.10 -0.34 11 1 -0.05 0.38 0.00 -0.07 0.63 0.02 -0.07 0.58 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3147.5289 3148.6049 3167.1035 Red. masses -- 1.0745 1.0745 1.0572 Frc consts -- 6.2720 6.2762 6.2478 IR Inten -- 0.0000 56.4070 14.9499 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 1 0.00 0.68 0.01 0.00 0.67 0.01 0.00 -0.16 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 4 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.02 0.55 0.00 5 1 -0.14 -0.08 -0.04 -0.14 -0.08 -0.04 -0.34 -0.21 -0.10 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 0.00 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 0.00 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 1 0.00 -0.68 -0.01 0.00 0.67 0.01 0.00 -0.16 0.00 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.02 0.55 0.00 16 1 0.14 0.08 0.04 -0.14 -0.08 -0.04 -0.34 -0.21 -0.10 40 41 42 AG AG AU Frequencies -- 3167.3608 3245.2149 3245.2421 Red. masses -- 1.0575 1.1060 1.1061 Frc consts -- 6.2504 6.8629 6.8631 IR Inten -- 0.0000 0.0000 45.8765 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 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 3 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 4 1 0.02 -0.55 0.00 -0.03 0.42 0.00 0.03 -0.43 0.00 5 1 0.33 0.21 0.10 0.47 0.27 0.13 -0.47 -0.27 -0.13 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 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.02 0.55 0.00 0.03 -0.42 0.00 0.03 -0.43 0.00 16 1 -0.33 -0.21 -0.10 -0.47 -0.27 -0.13 -0.47 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 0.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00000 Atom 5 has atomic number 1 and mass 1.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00000 Atom 8 has atomic number 1 and mass 1.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00000 Atom 11 has atomic number 1 and mass 1.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00000 Atom 16 has atomic number 1 and mass 1.00000 Molecular mass: 82.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.418541350.282501371.09094 X 0.99975 -0.02122 -0.00771 Y 0.02088 0.99890 -0.04199 Z 0.00859 0.04182 0.99909 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78441 0.06414 0.06317 Rotational constants (GHZ): 16.34455 1.33657 1.31628 Zero-point vibrational energy 375255.3 (Joules/Mol) 89.68817 (Kcal/Mol) Vibrational temperatures: 105.49 115.44 173.25 316.45 502.68 (Kelvin) 567.60 665.28 902.27 965.31 1136.32 1351.95 1354.32 1356.32 1358.49 1444.33 1488.55 1495.79 1504.67 1540.38 1734.05 1804.21 1859.35 1909.52 1932.44 1938.49 1995.76 2127.06 2130.72 2177.95 2199.20 2491.88 2496.59 4364.85 4378.70 4420.08 4448.94 4528.59 4530.13 4556.75 4557.12 4669.13 4669.17 Zero-point correction= 0.142927 (Hartree/Particle) Thermal correction to Energy= 0.142927 Thermal correction to Enthalpy= 0.142927 Thermal correction to Gibbs Free Energy= 0.142927 Sum of electronic and zero-point Energies= -234.468774 Sum of electronic and thermal Energies= -234.468774 Sum of electronic and thermal Enthalpies= -234.468774 Sum of electronic and thermal Free Energies= -234.468774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.688 5.962 -52.558 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.936 Rotational 0.000 2.981 -17.622 Vibrational 89.688 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.223450 -30.448120 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190147D-08 -8.720911 -20.080640 Rotational 0.314384D-04 -4.502539 -10.367480 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034494 -0.000060224 -0.000004869 2 1 -0.000008414 0.000017446 0.000000922 3 6 -0.000029547 0.000040079 -0.000019761 4 1 0.000000282 -0.000014812 0.000011913 5 1 0.000018811 -0.000001927 0.000000171 6 6 -0.000049407 0.000096831 0.000116012 7 1 -0.000016370 -0.000009366 -0.000049611 8 1 -0.000001035 -0.000039745 -0.000010713 9 6 0.000049407 -0.000096831 -0.000116012 10 1 0.000016370 0.000009366 0.000049611 11 1 0.000001035 0.000039745 0.000010713 12 6 -0.000034494 0.000060224 0.000004869 13 1 0.000008414 -0.000017446 -0.000000922 14 6 0.000029547 -0.000040079 0.000019761 15 1 -0.000000282 0.000014812 -0.000011913 16 1 -0.000018811 0.000001927 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116012 RMS 0.000040101 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 --- 0.00053 0.00067 0.00133 0.00350 0.01123 Eigenvalues --- 0.01249 0.01446 0.02849 0.02995 0.03439 Eigenvalues --- 0.04584 0.04835 0.06019 0.06190 0.06667 Eigenvalues --- 0.07619 0.08232 0.08783 0.08858 0.11705 Eigenvalues --- 0.13021 0.14215 0.15228 0.17127 0.17252 Eigenvalues --- 0.20251 0.21387 0.24107 0.30952 0.43216 Eigenvalues --- 0.50995 0.58346 0.58549 0.69720 0.74517 Eigenvalues --- 0.81614 0.82379 0.84144 0.95202 0.96782 Eigenvalues --- 1.48113 1.48133 Angle between quadratic step and forces= 64.25 degrees. ClnCor: largest displacement from symmetrization is 6.43D-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 0.000002 0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.54017 0.00003 0.00000 0.00005 0.00005 3.54022 Y1 0.91109 -0.00006 0.00000 -0.00001 0.00000 0.91110 Z1 -0.24679 0.00000 0.00000 0.00000 0.00000 -0.24679 X2 3.52495 -0.00001 0.00000 -0.00001 -0.00002 3.52493 Y2 2.97416 0.00002 0.00000 0.00005 0.00006 2.97423 Z2 -0.22189 0.00000 0.00000 -0.00001 -0.00001 -0.22190 X3 5.66924 -0.00003 0.00000 0.00003 0.00004 5.66928 Y3 -0.30154 0.00004 0.00000 0.00005 0.00007 -0.30147 Z3 0.34231 -0.00002 0.00000 -0.00002 -0.00003 0.34229 X4 5.77603 0.00000 0.00000 -0.00011 -0.00010 5.77593 Y4 -2.35571 -0.00001 0.00000 0.00000 0.00002 -2.35569 Z4 0.34582 0.00001 0.00000 0.00045 0.00045 0.34627 X5 7.39009 0.00002 0.00000 0.00022 0.00022 7.39030 Y5 0.70567 0.00000 0.00000 -0.00009 -0.00007 0.70560 Z5 0.83464 0.00000 0.00000 -0.00020 -0.00021 0.83443 X6 1.07768 -0.00005 0.00000 -0.00010 -0.00010 1.07758 Y6 -0.33261 0.00010 0.00000 0.00020 0.00021 -0.33240 Z6 -0.93186 0.00012 0.00000 0.00013 0.00013 -0.93173 X7 0.49524 -0.00002 0.00000 -0.00009 -0.00009 0.49515 Y7 0.26209 -0.00001 0.00000 0.00005 0.00005 0.26214 Z7 -2.83585 -0.00005 0.00000 -0.00010 -0.00010 -2.83595 X8 1.32734 0.00000 0.00000 -0.00010 -0.00010 1.32724 Y8 -2.39107 -0.00004 0.00000 0.00007 0.00008 -2.39099 Z8 -1.00123 -0.00001 0.00000 -0.00026 -0.00027 -1.00150 X9 -1.07768 0.00005 0.00000 0.00010 0.00010 -1.07758 Y9 0.33261 -0.00010 0.00000 -0.00020 -0.00021 0.33240 Z9 0.93186 -0.00012 0.00000 -0.00013 -0.00013 0.93173 X10 -0.49524 0.00002 0.00000 0.00009 0.00009 -0.49515 Y10 -0.26209 0.00001 0.00000 -0.00005 -0.00005 -0.26214 Z10 2.83585 0.00005 0.00000 0.00010 0.00010 2.83595 X11 -1.32734 0.00000 0.00000 0.00010 0.00010 -1.32724 Y11 2.39107 0.00004 0.00000 -0.00007 -0.00008 2.39099 Z11 1.00123 0.00001 0.00000 0.00026 0.00027 1.00150 X12 -3.54017 -0.00003 0.00000 -0.00005 -0.00005 -3.54022 Y12 -0.91109 0.00006 0.00000 0.00001 0.00000 -0.91110 Z12 0.24679 0.00000 0.00000 0.00000 0.00000 0.24679 X13 -3.52495 0.00001 0.00000 0.00001 0.00002 -3.52493 Y13 -2.97416 -0.00002 0.00000 -0.00005 -0.00006 -2.97423 Z13 0.22189 0.00000 0.00000 0.00001 0.00001 0.22190 X14 -5.66924 0.00003 0.00000 -0.00003 -0.00004 -5.66928 Y14 0.30154 -0.00004 0.00000 -0.00005 -0.00007 0.30147 Z14 -0.34231 0.00002 0.00000 0.00002 0.00003 -0.34229 X15 -5.77603 0.00000 0.00000 0.00011 0.00010 -5.77593 Y15 2.35571 0.00001 0.00000 0.00000 -0.00002 2.35569 Z15 -0.34582 -0.00001 0.00000 -0.00045 -0.00045 -0.34627 X16 -7.39009 -0.00002 0.00000 -0.00022 -0.00022 -7.39030 Y16 -0.70567 0.00000 0.00000 0.00009 0.00007 -0.70560 Z16 -0.83464 0.00000 0.00000 0.00020 0.00021 -0.83443 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-6.013739D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d)|C6H10|AM2912|20-Ja n-2015|0||# freq=readisotopes rb3lyp/6-31g(d) geom=connectivity||Anti2 _ci_Freq_0K||0,1|C,1.873377,0.48213,-0.130595|H,1.865321,1.57386,-0.11 7421|C,3.000033,-0.159568,0.181145|H,3.056543,-1.246588,0.183|H,3.9106 65,0.373422,0.441672|C,0.570285,-0.176011,-0.493117|H,0.262069,0.13869 1,-1.500665|H,0.702397,-1.2653,-0.52983|C,-0.570285,0.176011,0.493117| H,-0.262069,-0.138691,1.500665|H,-0.702397,1.2653,0.52983|C,-1.873377, -0.48213,0.130595|H,-1.865321,-1.57386,0.117421|C,-3.000033,0.159568,- 0.181145|H,-3.056543,1.246588,-0.183|H,-3.910665,-0.373422,-0.441672|| Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117013|RMSD=2.789e-009|RM SF=4.010e-005|ZeroPoint=0.1429272|Thermal=0.1429272|Dipole=0.,0.,0.|Di poleDeriv=0.2019983,-0.0177182,0.1031038,0.1522948,0.142556,0.0013209, 0.2017947,0.0030219,-0.1347106,0.0052845,0.0151053,-0.0252415,-0.02133 03,-0.1418133,-0.0039753,-0.0447439,-0.0089294,0.0957377,-0.1459496,0. 0525564,0.069087,0.0144763,0.1052653,0.0281816,0.0479097,0.0173611,-0. 2800195,0.0485532,-0.0296883,-0.024027,0.0176671,-0.1146489,-0.0000084 ,-0.0189634,-0.01062,0.1199602,-0.0883005,-0.0489651,-0.056445,-0.0702 781,0.0044448,-0.0228195,-0.0805205,-0.0143966,0.1253506,0.020244,-0.0 09626,-0.016593,-0.0691466,0.1196036,-0.0185193,-0.0742605,-0.0246799, 0.170984,-0.0402556,0.0153429,-0.0648461,-0.0235961,0.0382916,0.049848 5,-0.0427344,0.0352714,-0.1291766,-0.0015744,0.0229931,0.0149619,-0.00 0087,-0.1536991,-0.0340284,0.0115182,0.0029716,0.0318742,0.020244,-0.0 09626,-0.016593,-0.0691466,0.1196036,-0.0185193,-0.0742605,-0.0246799, 0.170984,-0.0402556,0.0153429,-0.0648461,-0.0235961,0.0382916,0.049848 5,-0.0427344,0.0352714,-0.1291766,-0.0015744,0.0229931,0.0149619,-0.00 0087,-0.1536991,-0.0340284,0.0115183,0.0029716,0.0318742,0.2019984,-0. 0177182,0.1031038,0.1522947,0.142556,0.0013208,0.2017947,0.0030219,-0. 1347106,0.0052845,0.0151053,-0.0252415,-0.0213303,-0.1418134,-0.003975 3,-0.0447439,-0.0089294,0.0957377,-0.1459495,0.0525564,0.069087,0.0144 763,0.1052653,0.0281816,0.0479098,0.017361,-0.2800195,0.0485532,-0.029 6883,-0.024027,0.0176671,-0.1146489,-0.0000084,-0.0189635,-0.0106199,0 .1199602,-0.0883005,-0.0489651,-0.0564451,-0.0702781,0.0044448,-0.0228 195,-0.0805205,-0.0143966,0.1253506|Polar=93.1886111,-7.6576661,58.558 815,10.4730517,-1.4314137,38.1364214|PG=CI [X(C6H10)]|NImag=0||0.72241 777,-0.13760458,0.67708368,0.15539447,-0.03181647,0.19485125,-0.056478 52,-0.00195937,-0.00438218,0.05756367,0.00174081,-0.32381955,-0.002900 05,-0.00193628,0.34772540,-0.00425276,-0.00409239,-0.04204149,0.008881 59,0.00368108,0.02869011,-0.43198652,0.18884173,-0.10533653,0.00217592 ,-0.00125133,-0.00114594,0.76862336,0.18668347,-0.22327126,0.05072893, 0.03012021,-0.01430676,0.00845354,-0.08916908,0.69152064,-0.10565827,0 .05131703,-0.07626631,-0.00062107,-0.00055481,0.00541133,0.18541223,-0 .01844042,0.15558963,0.00258309,0.02856710,-0.00044840,-0.00298866,0.0 0242938,-0.00430170,-0.05764749,0.00790893,-0.00637141,0.05298247,-0.0 0035197,-0.01435374,-0.00045640,0.00259346,0.00017632,0.00054944,0.011 41608,-0.33494561,-0.00052120,-0.01523116,0.35733293,-0.00089959,0.007 62981,0.00504510,-0.00423936,0.00054042,0.01100580,-0.00613599,-0.0017 1856,-0.03637975,0.00815235,-0.00002741,0.02578139,-0.01940569,-0.0161 0647,-0.00624069,0.00046682,0.00020768,0.00232969,-0.25087741,-0.11685 464,-0.06215948,0.00399350,0.00238977,0.00065517,0.26696767,0.01612517 ,0.01107941,0.00452906,-0.00016462,0.00138698,0.00004400,-0.12093160,- 0.13122058,-0.03487006,-0.02423122,-0.01051850,-0.00687863,0.12693170, 0.12960141,-0.00635222,-0.00424201,0.00087646,0.00232398,0.00014153,-0 .00708827,-0.06203797,-0.03377716,-0.05112381,0.00030359,0.00048256,0. 00185659,0.06954574,0.03665926,0.04317444,-0.17447639,-0.04989073,-0.0 3133148,0.00158934,0.00177469,-0.00006987,-0.02943099,-0.01047669,-0.0 1090635,0.00121017,-0.00183116,0.00254540,0.00002002,0.00151316,-0.003 35833,0.45928325,-0.05463436,-0.12166106,-0.01571621,-0.02746507,-0.01 257517,-0.00849586,0.01186182,0.01203327,0.00339986,0.00189662,0.00096 477,0.00082030,0.00378356,-0.00156076,0.00077495,-0.00984168,0.5868874 3,-0.03271888,-0.01498209,-0.08346650,0.00009130,0.00009241,0.00215571 ,-0.00975639,-0.00270240,0.00352930,0.00275959,-0.00038183,-0.00765856 ,-0.00399067,0.00018807,0.01318706,0.05063804,-0.02445878,0.51117343,- 0.01280917,0.01026064,-0.02788247,0.00083214,-0.00029595,0.00094873,-0 .00190849,-0.00342397,-0.00058756,0.00040916,-0.00001399,-0.00126658,- 0.00152416,0.00019254,0.00220937,-0.06420141,0.02106251,-0.06874706,0. 07694922,-0.00382831,0.00584074,-0.01476794,0.00075668,0.00045732,0.00 040452,-0.00126022,-0.00066919,-0.00017640,-0.00017715,0.00022894,0.00 003157,-0.00039548,0.00035897,0.00068620,0.01887192,-0.07548231,0.0673 7693,-0.02236723,0.07490699,-0.00434172,0.00233250,-0.00515350,-0.0002 6078,-0.00037043,0.00042230,-0.00003141,-0.00166919,-0.00008931,0.0001 3492,-0.00001712,-0.00018836,-0.00025896,0.00017935,0.00020895,-0.0655 7872,0.06884659,-0.25618861,0.07047681,-0.07415667,0.28182764,0.002490 63,-0.03131968,-0.00047599,-0.00461664,-0.00246128,-0.00191231,0.00145 261,-0.00115712,0.00058150,-0.00012634,0.00103892,-0.00009810,0.000344 18,0.00023762,0.00015380,-0.05304069,0.03267482,-0.00055813,-0.0014072 8,0.00913158,0.00054916,0.06112867,0.00106747,-0.01669500,0.00004368,- 0.00237482,0.00001528,-0.00090112,0.00168682,0.00143091,0.00055183,-0. 00088844,0.00085142,-0.00029268,0.00006333,0.00050689,0.00001518,0.030 31714,-0.30042182,-0.00458360,0.00104029,-0.00925259,0.00022579,-0.033 16543,0.32793837,0.00079231,-0.00879186,-0.00047905,-0.00153772,-0.000 89494,0.00123880,0.00071366,-0.00037303,-0.00034625,-0.00012628,0.0003 0767,0.00017620,0.00018308,0.00010823,-0.00013432,-0.00109201,-0.00395 643,-0.05133940,-0.00328070,0.03025923,0.00180938,-0.00153226,0.006931 83,0.05124909,-0.03278652,0.00572448,0.01641629,0.00200463,0.00068135, -0.00046894,0.00031828,-0.00287523,0.00094563,-0.00035906,0.00006760,0 .00084640,0.00016840,0.00025373,-0.00220354,-0.11024082,0.01475084,0.0 4259995,0.00442729,-0.00075521,-0.00294082,-0.00448551,0.00171578,0.00 395836,0.45928325,-0.00861100,0.00626946,0.01180165,-0.00072483,0.0000 3155,0.00011550,-0.00186258,-0.00158452,-0.00094866,-0.00011250,0.0002 6511,0.00023109,-0.00012085,0.00047845,-0.00112167,0.01475084,-0.08886 662,-0.01541950,-0.00741807,0.00235603,0.00681777,0.02476078,-0.007133 81,-0.02269061,-0.00984168,0.58688743,-0.00111521,0.00501388,0.0077390 8,-0.00059734,-0.00031149,0.00022706,-0.00334764,-0.00099525,-0.001680 77,-0.00010106,0.00008733,0.00062424,-0.00037309,0.00016353,-0.0012119 1,0.04259995,-0.01541950,-0.11318105,0.02487523,-0.00841575,-0.0226667 5,0.00034136,-0.00067147,-0.00124232,0.05063804,-0.02445878,0.51117343 ,0.00222497,-0.00047382,0.00081182,-0.00007180,-0.00006228,0.00006485, -0.00002106,0.00040942,-0.00048220,-0.00003495,0.00003439,0.00007494,- 0.00000463,0.00000730,0.00002598,0.00442729,-0.00741807,0.02487523,-0. 00381242,0.00117699,0.00377626,0.00095260,-0.00012875,-0.00101743,-0.0 6420141,0.02106251,-0.06874706,0.07694922,-0.00026397,-0.00005120,0.00 034581,0.00002022,-0.00005872,0.00009934,-0.00014626,0.00001334,-0.000 03903,-0.00000517,-0.00003928,0.00003200,-0.00000747,-0.00003671,-0.00 007667,-0.00075521,0.00235603,-0.00841575,0.00117699,0.00080659,-0.001 44153,-0.00075092,0.00062108,-0.00016163,0.01887192,-0.07548231,0.0673 7693,-0.02236723,0.07490699,-0.00201918,-0.00025267,0.00061663,0.00013 571,0.00006209,-0.00011510,0.00063591,-0.00013254,0.00074727,0.0000174 2,-0.00004673,0.00002741,0.00012370,-0.00005264,-0.00018271,-0.0029408 2,0.00681777,-0.02266675,0.00377626,-0.00144153,-0.00192143,-0.0004183 2,-0.00032458,0.00084620,-0.06557872,0.06884659,-0.25618861,0.07047681 ,-0.07415667,0.28182764,0.00151945,0.00161116,-0.00028830,-0.00049028, -0.00074288,0.00000187,-0.00026278,-0.00026996,-0.00011742,0.00009336, -0.00018539,0.00011059,-0.00006692,-0.00006371,-0.00001693,-0.00448551 ,0.02476078,0.00034136,0.00095260,-0.00075092,-0.00041832,-0.00348507, 0.00066150,0.00367948,-0.05304069,0.03267482,-0.00055813,-0.00140728,0 .00913158,0.00054916,0.06112867,-0.00084657,0.00020652,0.00000390,0.00 067698,0.00045108,0.00006950,0.00027385,0.00040081,0.00012643,-0.00013 875,0.00003593,-0.00014655,0.00003961,-0.00000277,0.00009818,0.0017157 8,-0.00713381,-0.00067147,-0.00012875,0.00062108,-0.00032458,0.0006615 0,0.00104771,-0.00114632,0.03031714,-0.30042182,-0.00458360,0.00104029 ,-0.00925259,0.00022579,-0.03316543,0.32793837,-0.00107816,-0.00014893 ,0.00040516,0.00023116,0.00036652,0.00016440,0.00014494,0.00007190,0.0 0001791,-0.00005734,0.00007573,-0.00008916,0.00001892,0.00004264,0.000 00540,0.00395836,-0.02269061,-0.00124232,-0.00101743,-0.00016163,0.000 84620,0.00367948,-0.00114632,-0.00228204,-0.00109201,-0.00395643,-0.05 133940,-0.00328070,0.03025923,0.00180938,-0.00153226,0.00693183,0.0512 4909,-0.00296930,0.00120516,0.00251718,-0.00009537,-0.00020373,-0.0000 6669,-0.00010684,-0.00059828,-0.00007049,-0.00007857,0.00003918,0.0001 9952,-0.00004302,0.00008152,-0.00033032,-0.03278652,-0.00861100,-0.001 11521,0.00222497,-0.00026397,-0.00201918,0.00151945,-0.00084657,-0.001 07816,-0.17447639,-0.05463436,-0.03271888,-0.01280917,-0.00382831,-0.0 0434172,0.00249063,0.00106747,0.00079231,0.72241777,0.00120516,-0.0018 2182,-0.00254671,0.00013942,0.00045244,0.00008174,0.00083644,0.0008933 5,0.00023009,0.00003900,-0.00003074,-0.00027727,0.00012953,-0.00012123 ,0.00054535,0.00572448,0.00626946,0.00501388,-0.00047382,-0.00005120,- 0.00025267,0.00161116,0.00020652,-0.00014893,-0.04989073,-0.12166106,- 0.01498209,0.01026064,0.00584074,0.00233250,-0.03131968,-0.01669500,-0 .00879186,-0.13760458,0.67708368,0.00251718,-0.00254671,-0.00305538,-0 .00006366,0.00020056,-0.00002605,0.00106834,0.00076225,0.00062232,0.00 005609,-0.00007057,-0.00028241,0.00018553,-0.00014150,0.00061470,0.016 41629,0.01180165,0.00773908,0.00081182,0.00034581,0.00061663,-0.000288 30,0.00000390,0.00040516,-0.03133148,-0.01571621,-0.08346650,-0.027882 47,-0.01476794,-0.00515350,-0.00047599,0.00004368,-0.00047905,0.155394 47,-0.03181647,0.19485125,-0.00009537,0.00013942,-0.00006366,0.0001222 3,0.00022315,0.00005399,0.00000823,0.00006962,0.00001899,-0.00003631,0 .00002057,-0.00002749,0.00001460,0.00000468,-0.00000712,0.00200463,-0. 00072483,-0.00059734,-0.00007180,0.00002022,0.00013571,-0.00049028,0.0 0067698,0.00023116,0.00158934,-0.02746507,0.00009130,0.00083214,0.0007 5668,-0.00026078,-0.00461664,-0.00237482,-0.00153772,-0.05647852,-0.00 195937,-0.00438218,0.05756367,-0.00020373,0.00045244,0.00020056,0.0002 2315,0.00008470,0.00000126,-0.00006687,-0.00005632,-0.00000846,-0.0000 3035,0.00001844,0.00000818,-0.00000609,0.00001702,-0.00005385,0.000681 35,0.00003155,-0.00031149,-0.00006228,-0.00005872,0.00006209,-0.000742 88,0.00045108,0.00036652,0.00177469,-0.01257517,0.00009241,-0.00029595 ,0.00045732,-0.00037043,-0.00246128,0.00001528,-0.00089494,0.00174081, -0.32381955,-0.00290005,-0.00193628,0.34772540,-0.00006669,0.00008174, -0.00002605,0.00005399,0.00000126,-0.00002621,-0.00003222,-0.00002504, -0.00002132,-0.00000544,0.00001037,0.00000533,-0.00002485,0.00000412,- 0.00000240,-0.00046894,0.00011550,0.00022706,0.00006485,0.00009934,-0. 00011510,0.00000187,0.00006950,0.00016440,-0.00006987,-0.00849586,0.00 215571,0.00094873,0.00040452,0.00042230,-0.00191231,-0.00090112,0.0012 3880,-0.00425276,-0.00409239,-0.04204149,0.00888159,0.00368108,0.02869 011,-0.00010684,0.00083644,0.00106834,0.00000823,-0.00006687,-0.000032 22,-0.00028845,-0.00028313,-0.00002051,-0.00000882,0.00001454,0.000074 64,-0.00003955,0.00003980,-0.00020511,0.00031828,-0.00186258,-0.003347 64,-0.00002106,-0.00014626,0.00063591,-0.00026278,0.00027385,0.0001449 4,-0.02943099,0.01186182,-0.00975639,-0.00190849,-0.00126022,-0.000031 41,0.00145261,0.00168682,0.00071366,-0.43198652,0.18884173,-0.10533653 ,0.00217592,-0.00125133,-0.00114594,0.76862336,-0.00059828,0.00089335, 0.00076225,0.00006962,-0.00005632,-0.00002504,-0.00028313,-0.00028583, -0.00007118,-0.00002103,0.00000895,0.00006102,-0.00006253,0.00003881,- 0.00017287,-0.00287523,-0.00158452,-0.00099525,0.00040942,0.00001334,- 0.00013254,-0.00026996,0.00040081,0.00007190,-0.01047669,0.01203327,-0 .00270240,-0.00342397,-0.00066919,-0.00166919,-0.00115712,0.00143091,- 0.00037303,0.18668347,-0.22327126,0.05072893,0.03012021,-0.01430676,0. 00845354,-0.08916908,0.69152064,-0.00007049,0.00023009,0.00062232,0.00 001899,-0.00000846,-0.00002132,-0.00002051,-0.00007118,0.00007837,-0.0 0000631,-0.00000242,0.00003218,0.00004271,0.00000741,-0.00012079,0.000 94563,-0.00094866,-0.00168077,-0.00048220,-0.00003903,0.00074727,-0.00 011742,0.00012643,0.00001791,-0.01090635,0.00339986,0.00352930,-0.0005 8756,-0.00017640,-0.00008931,0.00058150,0.00055183,-0.00034625,-0.1056 5827,0.05131703,-0.07626631,-0.00062107,-0.00055481,0.00541133,0.18541 223,-0.01844042,0.15558963,-0.00007857,0.00003900,0.00005609,-0.000036 31,-0.00003035,-0.00000544,-0.00000882,-0.00002103,-0.00000631,0.00000 566,-0.00000681,0.00000675,0.00000279,0.00000156,-0.00001276,-0.000359 06,-0.00011250,-0.00010106,-0.00003495,-0.00000517,0.00001742,0.000093 36,-0.00013875,-0.00005734,0.00121017,0.00189662,0.00275959,0.00040916 ,-0.00017715,0.00013492,-0.00012634,-0.00088844,-0.00012628,0.00258309 ,0.02856710,-0.00044840,-0.00298866,0.00242938,-0.00430170,-0.05764749 ,0.00790893,-0.00637141,0.05298247,0.00003918,-0.00003074,-0.00007057, 0.00002057,0.00001844,0.00001037,0.00001454,0.00000895,-0.00000242,-0. 00000681,0.00000448,-0.00000257,0.00000597,0.00000057,0.00001316,0.000 06760,0.00026511,0.00008733,0.00003439,-0.00003928,-0.00004673,-0.0001 8539,0.00003593,0.00007573,-0.00183116,0.00096477,-0.00038183,-0.00001 399,0.00022894,-0.00001712,0.00103892,0.00085142,0.00030767,-0.0003519 7,-0.01435374,-0.00045640,0.00259346,0.00017632,0.00054944,0.01141608, -0.33494561,-0.00052120,-0.01523116,0.35733293,0.00019952,-0.00027727, -0.00028241,-0.00002749,0.00000818,0.00000533,0.00007464,0.00006102,0. 00003218,0.00000675,-0.00000257,-0.00002174,0.00000135,-0.00001072,0.0 0006573,0.00084640,0.00023109,0.00062424,0.00007494,0.00003200,0.00002 741,0.00011059,-0.00014655,-0.00008916,0.00254540,0.00082030,-0.007658 56,-0.00126658,0.00003157,-0.00018836,-0.00009810,-0.00029268,0.000176 20,-0.00089959,0.00762981,0.00504510,-0.00423936,0.00054042,0.01100580 ,-0.00613599,-0.00171856,-0.03637975,0.00815235,-0.00002741,0.02578139 ,-0.00004302,0.00012953,0.00018553,0.00001460,-0.00000609,-0.00002485, -0.00003955,-0.00006253,0.00004271,0.00000279,0.00000597,0.00000135,-0 .00001661,0.00000238,-0.00003816,0.00016840,-0.00012085,-0.00037309,-0 .00000463,-0.00000747,0.00012370,-0.00006692,0.00003961,0.00001892,0.0 0002002,0.00378356,-0.00399067,-0.00152416,-0.00039548,-0.00025896,0.0 0034418,0.00006333,0.00018308,-0.01940569,-0.01610647,-0.00624069,0.00 046682,0.00020768,0.00232969,-0.25087741,-0.11685464,-0.06215948,0.003 99350,0.00238977,0.00065517,0.26696767,0.00008152,-0.00012123,-0.00014 150,0.00000468,0.00001702,0.00000412,0.00003980,0.00003881,0.00000741, 0.00000156,0.00000057,-0.00001072,0.00000238,-0.00000797,0.00002787,0. 00025373,0.00047845,0.00016353,0.00000730,-0.00003671,-0.00005264,-0.0 0006371,-0.00000277,0.00004264,0.00151316,-0.00156076,0.00018807,0.000 19254,0.00035897,0.00017935,0.00023762,0.00050689,0.00010823,0.0161251 7,0.01107941,0.00452906,-0.00016462,0.00138698,0.00004400,-0.12093160, -0.13122058,-0.03487006,-0.02423122,-0.01051850,-0.00687863,0.12693170 ,0.12960141,-0.00033032,0.00054535,0.00061470,-0.00000712,-0.00005385, -0.00000240,-0.00020511,-0.00017287,-0.00012079,-0.00001276,0.00001316 ,0.00006573,-0.00003816,0.00002787,-0.00012513,-0.00220354,-0.00112167 ,-0.00121191,0.00002598,-0.00007667,-0.00018271,-0.00001693,0.00009818 ,0.00000540,-0.00335833,0.00077495,0.01318706,0.00220937,0.00068620,0. 00020895,0.00015380,0.00001518,-0.00013432,-0.00635222,-0.00424201,0.0 0087646,0.00232398,0.00014153,-0.00708827,-0.06203797,-0.03377716,-0.0 5112381,0.00030359,0.00048256,0.00185659,0.06954574,0.03665926,0.04317 444||-0.00003449,0.00006022,0.00000487,0.00000841,-0.00001745,-0.00000 092,0.00002955,-0.00004008,0.00001976,-0.00000028,0.00001481,-0.000011 91,-0.00001881,0.00000193,-0.00000017,0.00004941,-0.00009683,-0.000116 01,0.00001637,0.00000937,0.00004961,0.00000104,0.00003974,0.00001071,- 0.00004941,0.00009683,0.00011601,-0.00001637,-0.00000937,-0.00004961,- 0.00000104,-0.00003974,-0.00001071,0.00003449,-0.00006022,-0.00000487, -0.00000841,0.00001745,0.00000092,-0.00002955,0.00004008,-0.00001976,0 .00000028,-0.00001481,0.00001191,0.00001881,-0.00000193,0.00000017|||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 12:56:04 2015.