Entering Link 1 = C:\G09W\l1.exe PID= 4556. 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: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexadiene opt + v ib\GAUCHE HEXADIENE FREQ C1 3-21G.chk --------------------------------- # 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; ------------------------ hexadiene gauche freq C1 ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.70282 -0.95809 0.26258 C 0.65961 -0.9163 -0.48217 C 1.69706 -0.13551 0.2872 C 2.27612 0.9696 -0.13288 C -2.53794 0.68344 -0.18137 C -1.35258 0.40216 0.31714 H -1.36271 -1.65956 -0.23571 H 1.01002 -1.93622 -0.61602 H 1.95555 -0.53958 1.25177 H 3.00783 1.48587 0.45905 H -2.95488 1.67106 -0.12542 H -0.77288 1.17425 0.79003 H -3.1429 -0.06146 -0.66546 H 2.04382 1.40212 -1.08861 H -0.53594 -1.32578 1.27198 H 0.51529 -0.48251 -1.46464 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 -0.702815 -0.958085 0.262582 2 6 0 0.659613 -0.916303 -0.482172 3 6 0 1.697060 -0.135511 0.287201 4 6 0 2.276124 0.969604 -0.132875 5 6 0 -2.537938 0.683437 -0.181365 6 6 0 -1.352580 0.402162 0.317139 7 1 0 -1.362708 -1.659561 -0.235714 8 1 0 1.010018 -1.936215 -0.616022 9 1 0 1.955553 -0.539584 1.251765 10 1 0 3.007832 1.485865 0.459046 11 1 0 -2.954875 1.671060 -0.125424 12 1 0 -0.772883 1.174246 0.790028 13 1 0 -3.142898 -0.061464 -0.665461 14 1 0 2.043818 1.402122 -1.088614 15 1 0 -0.535935 -1.325780 1.271975 16 1 0 0.515291 -0.482511 -1.464637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553259 0.000000 3 C 2.537052 1.509260 0.000000 4 C 3.570217 2.508338 1.316457 0.000000 5 C 2.501871 3.588034 4.338829 4.822804 0.000000 6 C 1.508457 2.534989 3.096820 3.700270 1.316319 7 H 1.084355 2.168630 3.458085 4.490455 2.621785 8 H 2.159278 1.086701 2.128467 3.206281 4.431647 9 H 2.867150 2.197252 1.077255 2.073076 4.872484 10 H 4.447515 3.488615 2.092012 1.073449 5.639998 11 H 3.483493 4.459399 5.007440 5.277826 1.073483 12 H 2.197713 2.835654 2.840584 3.192189 2.073624 13 H 2.760289 3.901722 4.933380 5.541890 1.074804 14 H 3.865268 2.767470 2.092229 1.074465 4.725685 15 H 1.087163 2.161952 2.715288 3.892309 3.187031 16 H 2.166388 1.083624 2.141477 2.642491 3.511186 6 7 8 9 10 6 C 0.000000 7 H 2.134584 0.000000 8 H 3.452632 2.418884 0.000000 9 H 3.564289 3.804970 2.516594 0.000000 10 H 4.495302 5.429366 4.105809 2.416224 0.000000 11 H 2.091247 3.693264 5.382703 5.558408 5.994145 12 H 1.075075 3.070912 3.851062 3.254962 3.807947 13 H 2.094204 2.430570 4.556736 5.467957 6.441290 14 H 3.809407 4.658944 3.526553 3.042267 1.825264 15 H 2.136447 1.751596 2.515380 2.612666 4.596138 16 H 2.728794 2.534281 1.754468 3.075134 3.713196 11 12 13 14 15 11 H 0.000000 12 H 2.417843 0.000000 13 H 1.824454 3.043419 0.000000 14 H 5.097744 3.393380 5.405845 0.000000 15 H 4.096956 2.557058 3.485457 4.434970 0.000000 16 H 4.298071 3.080219 3.768064 2.455530 3.050447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702815 0.958085 -0.262582 2 6 0 0.659613 0.916303 0.482172 3 6 0 1.697060 0.135511 -0.287201 4 6 0 2.276124 -0.969604 0.132875 5 6 0 -2.537938 -0.683437 0.181365 6 6 0 -1.352580 -0.402162 -0.317139 7 1 0 -1.362708 1.659561 0.235714 8 1 0 1.010018 1.936215 0.616022 9 1 0 1.955553 0.539584 -1.251765 10 1 0 3.007832 -1.485864 -0.459046 11 1 0 -2.954875 -1.671060 0.125424 12 1 0 -0.772883 -1.174246 -0.790028 13 1 0 -3.142898 0.061464 0.665461 14 1 0 2.043818 -1.402122 1.088614 15 1 0 -0.535935 1.325780 -1.271975 16 1 0 0.515291 0.482511 1.464637 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0085579 1.9299921 1.6594979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.6626397467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=4687320. SCF Done: E(RHF) = -231.692661221 A.U. after 12 cycles Convg = 0.2662D-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=4652463. 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= 1.69D+01 2.05D+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= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.07D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-11 8.55D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-13 1.39D-07. Inverted reduced A of dimension 30 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.69D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 6.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.32D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.25D-08. Inverted reduced A of dimension 288 with in-core refinement. Isotropic polarizability for W= 0.000000 56.79 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86676 0.87431 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08676 1.10365 1.11573 1.11997 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29577 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53745 1.59656 1.63877 1.66025 Alpha virt. eigenvalues -- 1.73925 1.77061 2.01322 2.08156 2.33005 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462620 0.248859 -0.091477 0.000617 -0.080358 0.265658 2 C 0.248859 5.455954 0.270164 -0.078905 0.000539 -0.090471 3 C -0.091477 0.270164 5.288897 0.541974 0.000198 -0.000162 4 C 0.000617 -0.078905 0.541974 5.195656 0.000054 0.000109 5 C -0.080358 0.000539 0.000198 0.000054 5.195732 0.544570 6 C 0.265658 -0.090471 -0.000162 0.000109 0.544570 5.290706 7 H 0.393966 -0.037508 0.003525 -0.000048 0.001973 -0.050608 8 H -0.044833 0.386851 -0.048692 0.001059 -0.000026 0.004085 9 H 0.000036 -0.040627 0.397756 -0.041058 0.000000 0.000154 10 H -0.000071 0.002579 -0.051580 0.395996 0.000000 0.000002 11 H 0.002671 -0.000070 0.000001 0.000000 0.396777 -0.051772 12 H -0.039531 -0.001726 0.004259 0.001673 -0.038968 0.394986 13 H -0.001840 0.000012 -0.000001 0.000000 0.399797 -0.054820 14 H 0.000001 -0.001787 -0.054382 0.399411 0.000004 0.000066 15 H 0.383744 -0.048718 -0.001456 0.000181 0.000664 -0.048371 16 H -0.041346 0.388729 -0.048857 0.001850 0.000863 -0.000315 7 8 9 10 11 12 1 C 0.393966 -0.044833 0.000036 -0.000071 0.002671 -0.039531 2 C -0.037508 0.386851 -0.040627 0.002579 -0.000070 -0.001726 3 C 0.003525 -0.048692 0.397756 -0.051580 0.000001 0.004259 4 C -0.000048 0.001059 -0.041058 0.395996 0.000000 0.001673 5 C 0.001973 -0.000026 0.000000 0.000000 0.396777 -0.038968 6 C -0.050608 0.004085 0.000154 0.000002 -0.051772 0.394986 7 H 0.491665 -0.002193 -0.000037 0.000001 0.000058 0.002173 8 H -0.002193 0.503814 -0.000653 -0.000063 0.000001 0.000020 9 H -0.000037 -0.000653 0.460400 -0.002096 0.000000 0.000078 10 H 0.000001 -0.000063 -0.002096 0.466342 0.000000 0.000035 11 H 0.000058 0.000001 0.000000 0.000000 0.467841 -0.001941 12 H 0.002173 0.000020 0.000078 0.000035 -0.001941 0.441880 13 H 0.002396 -0.000001 0.000000 0.000000 -0.021971 0.002189 14 H 0.000000 0.000055 0.002299 -0.021368 0.000000 0.000050 15 H -0.023281 -0.000456 0.001980 0.000000 -0.000066 -0.000048 16 H -0.000743 -0.021917 0.002209 0.000054 -0.000011 0.000339 13 14 15 16 1 C -0.001840 0.000001 0.383744 -0.041346 2 C 0.000012 -0.001787 -0.048718 0.388729 3 C -0.000001 -0.054382 -0.001456 -0.048857 4 C 0.000000 0.399411 0.000181 0.001850 5 C 0.399797 0.000004 0.000664 0.000863 6 C -0.054820 0.000066 -0.048371 -0.000315 7 H 0.002396 0.000000 -0.023281 -0.000743 8 H -0.000001 0.000055 -0.000456 -0.021917 9 H 0.000000 0.002299 0.001980 0.002209 10 H 0.000000 -0.021368 0.000000 0.000054 11 H -0.021971 0.000000 -0.000066 -0.000011 12 H 0.002189 0.000050 -0.000048 0.000339 13 H 0.472544 0.000000 0.000083 0.000046 14 H 0.000000 0.464953 0.000006 0.002248 15 H 0.000083 0.000006 0.514255 0.003157 16 H 0.000046 0.002248 0.003157 0.489417 Mulliken atomic charges: 1 1 C -0.458715 2 C -0.453876 3 C -0.210167 4 C -0.418569 5 C -0.421820 6 C -0.203819 7 H 0.218664 8 H 0.222949 9 H 0.219559 10 H 0.210168 11 H 0.208482 12 H 0.234533 13 H 0.201567 14 H 0.208444 15 H 0.218325 16 H 0.224277 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 2 C -0.006650 3 C 0.009393 4 C 0.000042 5 C -0.011772 6 C 0.030714 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.099759 2 C 0.086279 3 C 0.018947 4 C -0.136703 5 C -0.131025 6 C 0.001398 7 H -0.034446 8 H -0.042532 9 H 0.013691 10 H 0.033868 11 H 0.030397 12 H 0.031138 13 H 0.032007 14 H 0.039313 15 H -0.025655 16 H -0.016435 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039658 2 C 0.027311 3 C 0.032638 4 C -0.063522 5 C -0.068621 6 C 0.032536 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 772.0684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0491 YY= -37.4382 ZZ= -39.2188 XY= -0.8902 XZ= -2.1009 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4638 ZZ= -0.3168 XY= -0.8902 XZ= -2.1009 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7496 YYY= -0.4724 ZZZ= -0.0857 XYY= -0.1318 XXY= -4.9271 XXZ= 1.0534 XZZ= 4.0075 YZZ= 0.8152 YYZ= 0.1332 XYZ= -1.8098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9021 YYYY= -212.8659 ZZZZ= -90.0076 XXXY= -11.2268 XXXZ= -30.2878 YYYX= 2.8082 YYYZ= 1.4240 ZZZX= -2.5789 ZZZY= -2.9713 XXYY= -148.5373 XXZZ= -145.8868 YYZZ= -50.9550 XXYZ= 1.2990 YYXZ= 0.0220 ZZXY= -3.3540 N-N= 2.176626397467D+02 E-N=-9.735420543019D+02 KE= 2.312810530723D+02 Exact polarizability: 68.892 -5.319 58.965 -9.047 -4.002 42.499 Approx polarizability: 51.614 -4.507 51.025 -8.480 -4.411 39.059 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7069 -0.9704 -0.0010 -0.0008 -0.0003 1.3240 Low frequencies --- 74.5698 104.9498 130.5413 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 A A A Frequencies -- 74.5698 104.9497 130.5413 Red. masses -- 2.7455 2.1167 2.2082 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0184 0.0504 0.0857 Raman Activ -- 13.1471 6.6482 3.8214 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8489 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.06 0.04 -0.06 -0.03 -0.02 0.06 0.14 2 6 0.02 -0.06 0.01 0.02 0.07 0.02 0.08 0.11 -0.05 3 6 0.02 -0.02 -0.05 0.07 0.12 0.04 -0.08 -0.07 -0.08 4 6 0.21 0.09 -0.02 -0.15 -0.05 -0.10 -0.08 -0.03 0.04 5 6 -0.20 0.10 -0.12 -0.03 0.01 -0.05 0.02 -0.08 -0.13 6 6 -0.06 -0.05 0.13 0.07 -0.08 0.13 0.09 0.01 0.08 7 1 0.03 -0.02 0.03 0.00 -0.01 -0.15 -0.02 -0.03 0.28 8 1 0.01 -0.06 0.01 -0.06 0.10 0.00 0.15 0.11 -0.25 9 1 -0.14 -0.07 -0.11 0.28 0.28 0.17 -0.22 -0.27 -0.19 10 1 0.21 0.13 -0.06 -0.13 -0.03 -0.09 -0.21 -0.19 0.02 11 1 -0.25 0.12 -0.08 -0.01 -0.01 0.07 0.11 -0.12 -0.21 12 1 0.02 -0.15 0.39 0.17 -0.17 0.40 0.21 0.06 0.16 13 1 -0.28 0.22 -0.39 -0.14 0.10 -0.33 -0.12 -0.14 -0.22 14 1 0.38 0.14 0.05 -0.37 -0.22 -0.23 0.04 0.17 0.16 15 1 -0.02 -0.13 0.03 0.06 -0.19 -0.07 -0.17 0.16 0.15 16 1 0.08 -0.08 0.01 0.02 0.08 0.02 0.20 0.27 0.04 4 5 6 A A A Frequencies -- 290.7356 381.5084 447.0120 Red. masses -- 2.0315 1.9933 1.9663 Frc consts -- 0.1012 0.1709 0.2315 IR Inten -- 0.1907 3.6212 0.7312 Raman Activ -- 3.0680 8.9656 3.4576 Depolar (P) -- 0.7092 0.6858 0.1198 Depolar (U) -- 0.8298 0.8137 0.2139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 2 6 0.09 0.04 -0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 3 6 0.17 0.05 -0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 4 6 0.00 -0.01 0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 5 6 -0.10 -0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 6 6 -0.11 -0.02 -0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 7 1 0.03 -0.13 0.29 0.03 0.20 0.02 0.02 0.16 -0.22 8 1 0.01 0.08 -0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 9 1 0.42 0.12 0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 10 1 0.11 -0.04 0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 11 1 -0.20 0.03 -0.20 0.30 -0.24 0.10 0.04 -0.12 -0.14 12 1 -0.24 0.03 -0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 13 1 0.02 -0.08 0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 14 1 -0.27 -0.04 -0.03 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 15 1 -0.23 0.09 0.11 -0.10 0.12 -0.06 0.12 -0.15 -0.10 16 1 0.21 0.13 -0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 7 8 9 A A A Frequencies -- 505.5072 678.9518 761.5430 Red. masses -- 1.8143 1.4510 1.4997 Frc consts -- 0.2732 0.3941 0.5124 IR Inten -- 0.5890 6.3323 19.9949 Raman Activ -- 4.3191 8.3033 10.2297 Depolar (P) -- 0.7498 0.5485 0.7500 Depolar (U) -- 0.8570 0.7084 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.03 -0.04 0.02 -0.03 -0.07 0.02 -0.04 2 6 0.09 -0.03 0.06 0.05 0.02 0.03 -0.06 0.02 -0.05 3 6 0.02 0.06 -0.08 0.11 0.05 0.03 0.09 0.03 0.03 4 6 -0.08 0.06 0.03 0.00 -0.03 0.00 0.02 -0.04 0.00 5 6 -0.07 -0.09 0.00 -0.02 -0.02 0.02 0.02 0.02 -0.02 6 6 -0.08 0.05 0.04 -0.06 -0.02 -0.10 0.07 -0.01 0.12 7 1 0.17 0.22 -0.29 -0.03 -0.11 0.16 -0.07 0.01 -0.02 8 1 0.04 -0.04 0.24 -0.08 0.05 0.17 -0.11 0.00 0.28 9 1 -0.13 -0.04 -0.16 -0.12 -0.15 -0.11 -0.03 -0.14 -0.07 10 1 -0.22 -0.19 0.07 -0.36 -0.33 -0.20 -0.26 -0.23 -0.18 11 1 0.05 -0.13 -0.21 0.13 -0.10 0.45 -0.20 0.14 -0.47 12 1 -0.14 0.07 -0.08 0.05 -0.10 0.17 -0.03 0.09 -0.15 13 1 -0.17 -0.27 0.15 -0.12 0.08 -0.25 0.16 -0.05 0.26 14 1 -0.07 0.31 0.14 0.24 0.17 0.15 0.22 0.06 0.10 15 1 0.32 -0.27 -0.09 -0.10 0.25 0.05 -0.25 -0.08 -0.10 16 1 0.10 -0.22 -0.02 -0.01 -0.10 -0.03 -0.24 -0.22 -0.18 10 11 12 A A A Frequencies -- 885.7584 902.8692 1040.6503 Red. masses -- 2.2943 2.0443 1.7117 Frc consts -- 1.0606 0.9818 1.0922 IR Inten -- 1.9225 1.7993 2.6263 Raman Activ -- 14.8691 2.6057 1.9724 Depolar (P) -- 0.1874 0.6494 0.7466 Depolar (U) -- 0.3156 0.7874 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.13 0.00 0.13 0.12 -0.08 0.10 -0.07 -0.04 2 6 0.04 0.14 0.15 0.10 0.05 -0.06 -0.09 0.13 0.06 3 6 0.03 -0.07 -0.13 -0.10 -0.01 0.06 0.01 -0.04 -0.07 4 6 0.05 -0.05 -0.01 -0.04 0.03 0.02 0.04 -0.05 -0.03 5 6 -0.03 -0.04 0.00 -0.07 -0.06 0.02 -0.01 0.06 0.02 6 6 0.00 -0.12 -0.03 -0.01 -0.12 0.01 0.00 0.02 0.01 7 1 -0.33 0.18 -0.36 0.16 -0.11 0.28 -0.04 -0.35 0.18 8 1 0.21 0.05 0.33 0.30 -0.07 0.32 -0.16 0.13 0.22 9 1 0.12 0.00 -0.07 0.00 -0.02 0.09 -0.02 -0.01 -0.07 10 1 0.26 -0.09 0.28 0.07 0.32 -0.10 0.24 -0.11 0.26 11 1 -0.31 0.08 0.11 -0.24 0.01 -0.02 0.33 -0.08 -0.18 12 1 0.07 -0.03 -0.07 -0.11 -0.19 -0.02 -0.23 -0.19 0.06 13 1 0.21 0.16 -0.01 0.01 0.00 0.04 -0.31 -0.23 0.06 14 1 -0.19 0.04 -0.03 0.07 -0.19 -0.06 -0.14 0.08 -0.01 15 1 0.13 -0.11 -0.05 -0.23 0.36 -0.05 -0.09 0.23 0.05 16 1 0.06 -0.07 0.07 -0.20 -0.21 -0.21 -0.25 0.01 -0.01 13 14 15 A A A Frequencies -- 1065.7532 1082.5319 1110.5414 Red. masses -- 1.7271 1.9937 1.2485 Frc consts -- 1.1558 1.3766 0.9072 IR Inten -- 4.3347 8.8110 92.6632 Raman Activ -- 4.7883 10.6997 1.4207 Depolar (P) -- 0.7452 0.4810 0.7124 Depolar (U) -- 0.8540 0.6495 0.8321 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.12 0.00 0.12 0.00 0.16 0.00 -0.01 0.02 2 6 -0.14 -0.06 0.00 -0.14 0.10 -0.10 -0.01 0.01 -0.01 3 6 0.04 0.01 0.00 0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 0.05 -0.01 -0.04 0.00 -0.02 0.04 0.02 0.02 0.02 5 6 -0.03 -0.07 0.02 -0.02 -0.03 -0.03 0.06 -0.03 0.12 6 6 0.00 -0.06 0.01 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 7 1 0.21 0.12 0.13 0.13 0.20 -0.11 0.01 0.01 -0.01 8 1 -0.08 -0.03 -0.33 -0.28 0.10 0.24 -0.03 0.02 0.04 9 1 -0.14 0.19 0.02 0.20 -0.29 -0.11 -0.03 -0.10 -0.05 10 1 -0.08 -0.39 0.13 -0.02 0.16 -0.16 -0.09 -0.02 -0.08 11 1 -0.33 0.06 -0.01 -0.04 -0.05 0.37 -0.19 0.10 -0.38 12 1 0.07 -0.03 0.02 0.07 0.05 -0.03 -0.12 0.07 -0.26 13 1 0.13 0.10 -0.02 0.13 0.08 0.00 -0.32 0.19 -0.69 14 1 -0.19 0.26 0.03 0.17 -0.27 -0.03 -0.13 -0.17 -0.10 15 1 0.16 0.25 0.06 0.30 -0.19 0.12 0.05 -0.03 0.01 16 1 -0.21 0.31 0.15 -0.06 -0.21 -0.23 0.02 -0.03 -0.02 16 17 18 A A A Frequencies -- 1113.8679 1166.5067 1168.5852 Red. masses -- 1.2461 1.1668 1.2074 Frc consts -- 0.9109 0.9355 0.9714 IR Inten -- 58.6621 1.0062 3.3580 Raman Activ -- 1.9814 5.5905 2.6114 Depolar (P) -- 0.7394 0.7323 0.6814 Depolar (U) -- 0.8502 0.8455 0.8105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 2 6 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.01 0.00 -0.05 -0.03 -0.01 -0.06 -0.05 -0.05 4 6 0.10 0.08 0.06 0.04 0.02 0.00 0.04 0.04 0.04 5 6 -0.02 0.02 -0.03 -0.02 0.01 -0.05 0.01 0.01 0.03 6 6 0.01 0.00 0.01 0.03 -0.01 0.07 -0.02 -0.01 -0.05 7 1 -0.03 -0.03 0.00 0.04 0.01 0.03 -0.10 -0.04 -0.06 8 1 0.04 -0.01 0.02 0.10 -0.02 0.02 0.05 -0.01 -0.01 9 1 -0.22 -0.16 -0.12 0.22 0.28 0.19 0.55 0.30 0.26 10 1 -0.32 -0.24 -0.19 -0.17 -0.22 -0.05 -0.36 -0.19 -0.25 11 1 0.09 -0.04 0.10 0.18 -0.10 0.40 -0.01 0.04 -0.26 12 1 0.00 -0.03 0.05 -0.26 0.16 -0.57 0.08 -0.16 0.33 13 1 0.06 -0.07 0.19 -0.06 0.06 -0.18 -0.05 -0.08 0.10 14 1 -0.57 -0.43 -0.33 0.02 0.14 0.05 0.16 0.02 0.06 15 1 -0.03 0.01 -0.01 -0.11 -0.11 -0.05 0.11 0.06 0.05 16 1 0.02 0.00 0.01 -0.13 0.01 -0.02 0.04 -0.03 -0.01 19 20 21 A A A Frequencies -- 1222.3559 1269.0777 1373.4073 Red. masses -- 1.5114 1.7416 1.3085 Frc consts -- 1.3306 1.6526 1.4541 IR Inten -- 2.9774 4.0916 0.5410 Raman Activ -- 0.7557 5.7485 13.1168 Depolar (P) -- 0.5351 0.3197 0.5706 Depolar (U) -- 0.6971 0.4845 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.02 -0.01 0.05 0.13 0.03 0.00 0.03 2 6 0.05 0.07 -0.02 0.00 0.00 -0.12 -0.03 -0.02 0.07 3 6 -0.06 -0.02 0.04 0.00 0.03 0.10 0.08 0.00 -0.08 4 6 0.05 -0.01 -0.04 0.02 -0.01 -0.05 -0.05 0.03 0.04 5 6 0.02 -0.06 0.01 0.02 0.07 0.02 0.01 0.01 0.00 6 6 -0.05 0.10 -0.05 0.00 -0.09 -0.07 -0.02 0.00 -0.03 7 1 0.23 0.04 0.11 -0.14 0.17 -0.22 0.05 0.03 0.02 8 1 0.03 0.04 0.20 0.39 -0.15 0.07 0.43 -0.16 -0.08 9 1 -0.12 0.21 0.12 -0.29 0.12 0.06 0.08 -0.10 -0.12 10 1 0.05 -0.21 0.15 0.05 -0.18 0.14 -0.08 0.21 -0.16 11 1 -0.25 0.06 0.02 0.31 -0.04 -0.14 0.06 -0.01 0.00 12 1 0.33 0.21 0.24 -0.14 -0.28 0.08 0.01 -0.03 0.05 13 1 0.23 0.16 -0.05 -0.25 -0.16 0.02 -0.01 0.00 -0.02 14 1 -0.18 0.16 -0.01 -0.14 0.21 0.02 0.10 -0.11 0.00 15 1 -0.31 -0.28 -0.10 0.05 -0.28 0.01 -0.37 -0.28 -0.14 16 1 -0.29 -0.06 -0.13 -0.13 -0.06 -0.17 -0.52 0.30 0.14 22 23 24 A A A Frequencies -- 1401.0966 1462.3788 1466.1012 Red. masses -- 1.2352 1.2499 1.2667 Frc consts -- 1.4287 1.5748 1.6041 IR Inten -- 0.8826 0.2939 0.4525 Raman Activ -- 16.5895 31.0091 30.9559 Depolar (P) -- 0.6679 0.7498 0.2444 Depolar (U) -- 0.8009 0.8570 0.3928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 0.04 0.03 0.01 0.00 -0.01 0.00 2 6 0.04 -0.01 0.04 -0.02 0.00 -0.01 0.02 0.00 -0.01 3 6 -0.02 -0.01 -0.03 0.01 0.03 -0.06 0.02 0.02 -0.05 4 6 0.01 -0.01 0.01 0.00 -0.06 0.07 -0.01 -0.04 0.06 5 6 0.02 0.05 0.00 0.04 -0.03 -0.03 -0.07 0.05 0.05 6 6 0.00 -0.09 -0.03 -0.03 0.04 0.01 0.04 -0.05 -0.03 7 1 0.55 0.46 0.19 -0.11 -0.04 -0.07 -0.05 -0.06 -0.02 8 1 -0.49 0.18 0.01 -0.06 0.02 -0.01 -0.02 0.02 -0.01 9 1 0.02 0.04 0.01 -0.40 0.53 0.04 -0.31 0.40 0.02 10 1 0.02 0.01 0.01 0.00 -0.03 0.03 -0.01 0.02 -0.01 11 1 0.20 -0.02 -0.11 -0.02 0.00 0.02 -0.01 0.01 0.01 12 1 -0.03 -0.13 0.01 -0.35 -0.26 0.11 0.54 0.40 -0.17 13 1 -0.07 -0.06 0.03 0.18 0.11 -0.07 -0.31 -0.18 0.10 14 1 0.01 -0.06 -0.01 0.21 -0.29 0.03 0.15 -0.22 0.02 15 1 -0.17 -0.16 -0.10 -0.23 -0.09 -0.08 0.09 0.05 0.03 16 1 -0.02 0.03 0.05 0.24 -0.06 0.00 -0.10 0.00 -0.03 25 26 27 A A A Frequencies -- 1479.2347 1506.8429 1613.5465 Red. masses -- 1.2491 1.3152 1.1751 Frc consts -- 1.6103 1.7595 1.8026 IR Inten -- 1.2611 3.5071 2.8631 Raman Activ -- 5.9633 3.0796 15.9822 Depolar (P) -- 0.6385 0.7500 0.2885 Depolar (U) -- 0.7794 0.8571 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.02 0.08 0.08 0.05 -0.02 0.01 0.00 2 6 0.10 -0.01 -0.03 0.08 -0.06 0.00 0.02 -0.01 0.02 3 6 0.02 -0.01 -0.03 -0.02 -0.02 0.02 -0.06 0.08 0.00 4 6 -0.01 0.00 0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 5 6 0.02 -0.02 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 6 6 0.00 0.03 0.03 0.02 0.01 -0.02 0.04 0.03 -0.02 7 1 -0.05 0.03 -0.04 -0.48 -0.24 -0.23 0.03 -0.05 0.13 8 1 -0.18 0.08 -0.02 -0.57 0.17 -0.08 0.07 -0.01 -0.17 9 1 -0.12 0.14 0.00 0.08 -0.09 0.02 0.16 -0.18 -0.06 10 1 -0.01 0.10 -0.06 0.01 0.04 -0.02 0.07 -0.41 0.42 11 1 -0.02 0.00 -0.01 -0.11 0.02 0.08 -0.26 0.09 0.15 12 1 -0.22 -0.15 0.05 0.03 0.00 -0.01 -0.09 -0.10 0.03 13 1 0.12 0.06 -0.02 -0.12 -0.08 0.01 -0.19 -0.19 0.04 14 1 0.00 -0.04 0.00 -0.09 0.10 -0.01 0.34 -0.38 -0.10 15 1 0.49 0.20 0.20 -0.33 -0.20 -0.13 0.08 -0.15 -0.03 16 1 -0.68 0.12 -0.09 -0.17 0.06 0.01 -0.14 -0.07 -0.04 28 29 30 A A A Frequencies -- 1618.3108 1648.5008 1649.5263 Red. masses -- 1.1854 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7614 IR Inten -- 2.1604 14.1293 4.4097 Raman Activ -- 17.2127 18.5037 6.5525 Depolar (P) -- 0.7048 0.7415 0.6469 Depolar (U) -- 0.8268 0.8515 0.7856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.02 -0.06 0.02 0.00 0.05 -0.01 2 6 -0.02 0.01 -0.01 0.00 0.02 0.05 -0.01 0.04 0.05 3 6 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.08 0.05 -0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 7 1 0.14 0.04 0.14 0.05 0.34 -0.44 -0.02 -0.23 0.33 8 1 0.03 -0.01 0.10 0.06 0.05 -0.41 0.04 0.09 -0.53 9 1 -0.09 0.10 0.03 0.00 -0.01 0.00 -0.05 0.04 0.00 10 1 -0.04 0.23 -0.23 0.00 0.02 -0.02 -0.01 0.11 -0.11 11 1 -0.49 0.18 0.28 -0.09 0.03 0.06 0.08 -0.03 -0.05 12 1 -0.17 -0.19 0.04 -0.03 -0.03 -0.01 0.02 0.01 0.01 13 1 -0.37 -0.37 0.08 -0.08 -0.07 0.01 0.07 0.06 -0.01 14 1 -0.19 0.21 0.06 -0.02 0.02 0.00 -0.10 0.10 0.03 15 1 0.06 -0.12 -0.03 -0.33 0.42 0.12 0.20 -0.33 -0.10 16 1 0.11 0.02 0.02 -0.10 -0.38 -0.16 -0.08 -0.51 -0.21 31 32 33 A A A Frequencies -- 1855.3747 1856.1756 3187.3238 Red. masses -- 4.0194 4.0187 1.0634 Frc consts -- 8.1522 8.1579 6.3649 IR Inten -- 6.9631 7.0115 22.0642 Raman Activ -- 23.1414 24.6050 57.4830 Depolar (P) -- 0.1505 0.1551 0.5121 Depolar (U) -- 0.2617 0.2685 0.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 0.02 -0.01 -0.01 0.04 -0.04 2 6 0.03 -0.04 0.01 0.01 0.01 0.00 -0.01 -0.03 -0.01 3 6 -0.20 0.32 -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.16 -0.30 0.10 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.32 0.09 -0.13 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.33 -0.13 0.13 0.00 0.00 0.00 7 1 0.00 0.00 -0.03 -0.12 -0.12 0.00 0.24 -0.25 -0.20 8 1 0.12 -0.06 -0.06 -0.01 0.01 -0.01 0.14 0.42 0.05 9 1 0.28 -0.20 -0.23 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.12 0.16 -0.43 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.01 0.01 0.01 -0.25 0.36 0.20 0.00 -0.01 0.00 12 1 0.00 0.01 0.00 0.16 0.38 0.02 0.01 0.00 0.00 13 1 0.00 -0.01 0.00 -0.21 -0.49 -0.02 -0.01 0.01 0.01 14 1 -0.36 0.26 0.28 0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.02 0.02 0.01 0.07 0.10 0.03 -0.13 -0.26 0.74 16 1 -0.12 0.09 0.04 -0.02 -0.01 -0.01 -0.01 -0.04 0.06 34 35 36 A A A Frequencies -- 3196.2284 3237.6379 3251.0761 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4044 6.7729 6.8364 IR Inten -- 32.0688 23.0574 19.7016 Raman Activ -- 146.0003 98.3721 33.6674 Depolar (P) -- 0.1223 0.5737 0.6047 Depolar (U) -- 0.2180 0.7291 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.05 0.04 0.06 -0.02 0.01 0.03 2 6 -0.02 -0.05 -0.04 0.01 0.03 -0.02 -0.02 -0.05 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.03 0.03 0.03 0.53 -0.56 -0.40 0.18 -0.19 -0.13 8 1 0.25 0.74 0.08 -0.09 -0.25 -0.04 0.10 0.29 0.05 9 1 0.00 -0.01 0.02 0.01 0.02 -0.04 -0.04 -0.07 0.15 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.01 -0.05 0.06 0.04 -0.02 0.02 0.01 13 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 15 1 0.07 0.15 -0.42 0.04 0.11 -0.27 0.03 0.08 -0.22 16 1 -0.06 -0.18 0.37 -0.04 -0.11 0.25 0.11 0.34 -0.77 37 38 39 A A A Frequencies -- 3301.4384 3307.7541 3315.7207 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9013 6.8389 6.9893 IR Inten -- 22.1231 13.4563 5.1685 Raman Activ -- 27.6172 65.8769 125.1468 Depolar (P) -- 0.7459 0.1160 0.1398 Depolar (U) -- 0.8544 0.2079 0.2454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 0.03 -0.04 4 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 5 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 8 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 9 1 -0.20 -0.31 0.73 0.00 0.00 -0.01 -0.12 -0.19 0.45 10 1 0.30 -0.21 -0.25 0.00 0.00 0.00 -0.33 0.23 0.27 11 1 0.00 0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 14 1 -0.07 -0.12 0.28 0.00 0.00 0.00 0.16 0.28 -0.63 15 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 16 1 -0.02 -0.06 0.13 0.00 0.00 0.00 -0.01 -0.01 0.03 40 41 42 A A A Frequencies -- 3333.9743 3384.3577 3386.3560 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1619 7.5125 7.5278 IR Inten -- 4.2816 23.1554 21.1878 Raman Activ -- 71.6847 60.7124 69.4314 Depolar (P) -- 0.3177 0.5760 0.6129 Depolar (U) -- 0.4822 0.7309 0.7600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 5 6 -0.02 0.02 0.01 0.00 -0.09 -0.02 0.00 0.00 0.00 6 6 0.05 -0.05 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 7 1 -0.03 0.04 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.04 0.06 -0.14 10 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.52 -0.37 -0.41 11 1 -0.03 -0.06 0.00 0.30 0.70 0.04 0.01 0.02 0.00 12 1 -0.51 0.67 0.41 -0.14 0.18 0.11 -0.01 0.01 0.01 13 1 0.18 -0.22 -0.15 -0.34 0.40 0.26 -0.01 0.01 0.01 14 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.13 0.26 -0.55 15 1 -0.01 -0.02 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.50536 935.102891087.52242 X 0.99995 -0.00733 -0.00732 Y 0.00731 0.99997 -0.00337 Z 0.00734 0.00331 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33636 0.09262 0.07964 Rotational constants (GHZ): 7.00856 1.92999 1.65950 Zero-point vibrational energy 402161.7 (Joules/Mol) 96.11894 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.29 151.00 187.82 418.30 548.90 (Kelvin) 643.15 727.31 976.86 1095.69 1274.41 1299.03 1497.26 1533.38 1557.52 1597.82 1602.61 1678.34 1681.33 1758.70 1825.92 1976.02 2015.86 2104.03 2109.39 2128.29 2168.01 2321.53 2328.39 2371.82 2373.30 2669.47 2670.62 4585.84 4598.65 4658.23 4677.57 4750.03 4759.11 4770.58 4796.84 4869.33 4872.20 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122021 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.951 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.305 15.760 Vibration 1 0.599 1.966 4.029 Vibration 2 0.605 1.945 3.360 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.748802D-56 -56.125633 -129.234046 Total V=0 0.213776D+15 14.329959 32.995949 Vib (Bot) 0.139856D-68 -68.854319 -158.542928 Vib (Bot) 1 0.276400D+01 0.441538 1.016680 Vib (Bot) 2 0.195357D+01 0.290829 0.669658 Vib (Bot) 3 0.156148D+01 0.193536 0.445634 Vib (Bot) 4 0.657493D+00 -0.182109 -0.419321 Vib (Bot) 5 0.473423D+00 -0.324751 -0.747767 Vib (Bot) 6 0.384559D+00 -0.415037 -0.955658 Vib (Bot) 7 0.323533D+00 -0.490082 -1.128455 Vib (V=0) 0.399276D+02 1.601273 3.687068 Vib (V=0) 1 0.330886D+01 0.519679 1.196604 Vib (V=0) 2 0.251654D+01 0.400804 0.922885 Vib (V=0) 3 0.213958D+01 0.330328 0.760609 Vib (V=0) 4 0.132601D+01 0.122548 0.282176 Vib (V=0) 5 0.118857D+01 0.075025 0.172751 Vib (V=0) 6 0.113078D+01 0.053379 0.122909 Vib (V=0) 7 0.109554D+01 0.039630 0.091252 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183184D+06 5.262888 12.118248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000450 0.000010711 -0.000004593 2 6 0.000002947 0.000007971 0.000010279 3 6 -0.000014350 -0.000017924 -0.000001010 4 6 0.000009977 0.000015596 -0.000004074 5 6 0.000016793 -0.000002393 0.000004296 6 6 -0.000010940 -0.000003273 -0.000004187 7 1 -0.000002352 -0.000003148 0.000000203 8 1 -0.000000001 -0.000003349 0.000000051 9 1 -0.000000797 -0.000002371 0.000000717 10 1 0.000001146 0.000002585 -0.000001453 11 1 0.000000110 -0.000000257 -0.000000511 12 1 0.000000590 0.000001709 0.000002056 13 1 -0.000003002 -0.000000655 0.000001086 14 1 0.000000790 0.000003711 0.000000180 15 1 -0.000002398 -0.000004389 0.000001961 16 1 0.000001035 -0.000004524 -0.000004999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017924 RMS 0.000006136 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 --- 0.00057 0.00087 0.00154 0.00667 0.01126 Eigenvalues --- 0.01548 0.01807 0.03257 0.03647 0.05692 Eigenvalues --- 0.05835 0.06061 0.06280 0.07450 0.07814 Eigenvalues --- 0.08638 0.09878 0.10606 0.12093 0.12690 Eigenvalues --- 0.15675 0.16951 0.18738 0.19659 0.22056 Eigenvalues --- 0.24975 0.28084 0.28927 0.35946 0.43711 Eigenvalues --- 0.56902 0.62334 0.68907 0.74198 0.83147 Eigenvalues --- 0.84676 0.90132 0.96578 1.06349 1.06866 Eigenvalues --- 1.69922 1.70359 Angle between quadratic step and forces= 84.24 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000004 -0.000001 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.32813 0.00000 0.00000 -0.00004 -0.00003 -1.32816 Y1 -1.81052 0.00001 0.00000 -0.00014 -0.00013 -1.81065 Z1 0.49621 0.00000 0.00000 -0.00009 -0.00009 0.49612 X2 1.24649 0.00000 0.00000 0.00007 0.00007 1.24656 Y2 -1.73156 0.00001 0.00000 -0.00027 -0.00027 -1.73183 Z2 -0.91117 0.00001 0.00000 0.00010 0.00009 -0.91108 X3 3.20698 -0.00001 0.00000 -0.00008 -0.00007 3.20691 Y3 -0.25608 -0.00002 0.00000 0.00003 0.00003 -0.25604 Z3 0.54273 0.00000 0.00000 -0.00005 -0.00006 0.54267 X4 4.30125 0.00001 0.00000 -0.00042 -0.00042 4.30083 Y4 1.83229 0.00002 0.00000 0.00024 0.00025 1.83253 Z4 -0.25110 0.00000 0.00000 -0.00007 -0.00008 -0.25117 X5 -4.79601 0.00002 0.00000 0.00033 0.00033 -4.79568 Y5 1.29151 0.00000 0.00000 0.00025 0.00025 1.29175 Z5 -0.34273 0.00000 0.00000 -0.00001 0.00000 -0.34273 X6 -2.55601 -0.00001 0.00000 0.00018 0.00019 -2.55582 Y6 0.75998 0.00000 0.00000 -0.00006 -0.00006 0.75991 Z6 0.59931 0.00000 0.00000 0.00011 0.00011 0.59942 X7 -2.57514 0.00000 0.00000 -0.00009 -0.00008 -2.57523 Y7 -3.13612 0.00000 0.00000 0.00005 0.00005 -3.13607 Z7 -0.44543 0.00000 0.00000 -0.00030 -0.00030 -0.44573 X8 1.90866 0.00000 0.00000 0.00013 0.00013 1.90879 Y8 -3.65892 0.00000 0.00000 -0.00032 -0.00031 -3.65923 Z8 -1.16411 0.00000 0.00000 0.00053 0.00052 -1.16359 X9 3.69546 0.00000 0.00000 0.00013 0.00014 3.69560 Y9 -1.01967 0.00000 0.00000 0.00007 0.00008 -1.01959 Z9 2.36549 0.00000 0.00000 -0.00008 -0.00009 2.36540 X10 5.68398 0.00000 0.00000 -0.00051 -0.00050 5.68347 Y10 2.80788 0.00000 0.00000 0.00043 0.00044 2.80832 Z10 0.86747 0.00000 0.00000 -0.00012 -0.00014 0.86733 X11 -5.58390 0.00000 0.00000 0.00050 0.00050 -5.58341 Y11 3.15785 0.00000 0.00000 0.00031 0.00031 3.15815 Z11 -0.23702 0.00000 0.00000 0.00013 0.00014 -0.23687 X12 -1.46054 0.00000 0.00000 0.00023 0.00023 -1.46031 Y12 2.21900 0.00000 0.00000 -0.00026 -0.00025 2.21875 Z12 1.49294 0.00000 0.00000 0.00037 0.00037 1.49331 X13 -5.93922 0.00000 0.00000 0.00022 0.00022 -5.93899 Y13 -0.11615 0.00000 0.00000 0.00046 0.00046 -0.11569 Z13 -1.25754 0.00000 0.00000 -0.00022 -0.00021 -1.25775 X14 3.86226 0.00000 0.00000 -0.00064 -0.00064 3.86161 Y14 2.64963 0.00000 0.00000 0.00026 0.00027 2.64989 Z14 -2.05718 0.00000 0.00000 -0.00001 -0.00002 -2.05720 X15 -1.01277 0.00000 0.00000 -0.00026 -0.00025 -1.01302 Y15 -2.50536 0.00000 0.00000 -0.00041 -0.00040 -2.50576 Z15 2.40368 0.00000 0.00000 -0.00014 -0.00014 2.40355 X16 0.97376 0.00000 0.00000 0.00018 0.00018 0.97394 Y16 -0.91181 0.00000 0.00000 -0.00070 -0.00070 -0.91251 Z16 -2.76776 0.00000 0.00000 -0.00012 -0.00012 -2.76789 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.137875D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RHF|3-21G|C6H10|ECM10|07-Dec-2012|0||# freq h f/3-21g geom=connectivity||hexadiene gauche freq C1||0,1|C,-0.702815,- 0.958085,0.262582|C,0.659613,-0.916303,-0.482172|C,1.69706,-0.135511,0 .287201|C,2.276124,0.969604,-0.132875|C,-2.537938,0.683437,-0.181365|C ,-1.35258,0.402162,0.317139|H,-1.362708,-1.659561,-0.235714|H,1.010018 ,-1.936215,-0.616022|H,1.955553,-0.539584,1.251765|H,3.007832,1.485865 ,0.459046|H,-2.954875,1.67106,-0.125424|H,-0.772883,1.174246,0.790028| H,-3.142898,-0.061464,-0.665461|H,2.043818,1.402122,-1.088614|H,-0.535 935,-1.32578,1.271975|H,0.515291,-0.482511,-1.464637||Version=EM64W-G0 9RevC.01|State=1-A|HF=-231.6926612|RMSD=2.662e-009|RMSF=6.136e-006|Zer oPoint=0.1531753|Thermal=0.1600146|Dipole=0.0624752,-0.1167794,0.02029 33|DipoleDeriv=0.0632203,0.0265641,-0.0037768,-0.0344878,0.0725062,-0. 0560169,-0.0499661,-0.0754321,0.1635508,0.0958404,-0.0528672,-0.010194 4,0.0029088,0.0950231,0.037122,-0.0140674,0.0714724,0.0679725,-0.04282 87,0.1548263,0.0998589,0.1509135,0.0418894,-0.107213,0.2402833,-0.0562 066,0.0577798,-0.2446045,0.0913058,0.160971,0.1033473,-0.1788495,-0.06 60653,0.1269271,-0.0797391,0.0133457,-0.1653094,0.0156798,0.1249722,0. 0726842,0.0551042,0.1093889,0.1225541,0.112783,-0.2828693,0.0488407,-0 .0194761,0.1466279,-0.1637704,0.097382,0.0581268,0.1421631,0.0670638,- 0.1420292,-0.0857303,-0.1188093,-0.0428617,-0.0372421,-0.047342,-0.040 949,-0.0378562,-0.0789566,0.0297342,-0.0508536,0.0527102,0.012427,0.06 46788,-0.1510053,-0.0443338,-0.0072985,-0.0443745,0.0742615,0.0856515, -0.0415415,-0.0553676,-0.0447659,0.0319439,0.0752943,-0.0903692,0.0663 946,-0.0765223,0.0306418,-0.1126122,-0.0918548,-0.1258303,0.0426729,-0 .0051214,-0.1101508,-0.0225688,0.0282879,0.0249356,0.066196,-0.0437072 ,0.1026051,-0.0824466,-0.0295721,-0.0564905,-0.0351782,0.1487019,0.048 3713,-0.0447012,-0.0781068,-0.030316,-0.0479425,-0.0573118,-0.085905,- 0.0495684,0.092986,0.0263297,-0.0283051,-0.0705558,-0.0730131,-0.03578 1,-0.0843306,-0.0824127,-0.0635007,0.1054711,0.1077036,-0.0207234,-0.0 817927,-0.0395681,0.0656242,0.055137,-0.0633742,0.0845536,-0.0553887,0 .0319207,0.0596105,-0.051966,0.074534,0.0128982,0.0633997,-0.0005025,0 .0731483,-0.1217834,0.0258709,-0.0278567,-0.014673,-0.022678,0.0283227 ,0.092445,-0.0335345,0.0301093,-0.1034985|Polar=68.8923868,5.3189141,5 8.9651386,9.0468057,-4.0018403,42.4991134|PolarDeriv=-10.2719438,1.705 9046,2.1820389,3.3403095,1.8885031,-1.1680688,2.0172359,1.9233695,0.30 68664,2.0284228,-0.5284087,2.3149291,7.0281705,2.6703617,0.7822018,-2. 396556,3.6683497,-4.5431222,10.4572128,1.4812355,-1.9227922,-3.5584473 ,-1.3335841,1.176608,0.5965073,-1.9769313,7.0977241,-1.2155194,1.56448 78,-3.1781263,-6.7134941,-1.1004805,0.8108487,1.7579661,-1.7188375,4.0 28752,-8.3213022,-5.0729277,1.0574951,3.5097831,2.3279924,-1.9090071,- 0.7362638,-3.53676,-10.0940579,0.454771,0.5570416,2.4189731,4.6181863, 2.8236183,-0.7509595,-2.9399785,0.6338341,-2.5619953,6.5920631,3.91997 39,-1.9902921,-4.2352528,-3.1304231,1.4181731,-0.1417376,3.236787,9.98 66862,-0.6299301,-0.969844,-1.9593188,-6.2489644,-4.0934185,0.2303464, 1.891099,-0.3277337,1.038033,-13.397688,3.3614917,1.4541969,-0.2706727 ,0.6261563,1.1818481,0.9780362,1.3679519,-1.140063,2.9771959,-0.178867 4,1.6132051,1.8630062,2.9043558,-0.7388183,-6.2935199,3.1968021,-4.276 0833,13.4429961,-3.9067458,-0.8726794,0.4587241,-1.1538624,-1.3159284, -2.9813027,-0.107936,-0.8710068,-3.2113869,-0.0224422,-1.4483053,-1.96 8729,-2.9532564,-0.1226673,5.1707302,-2.8606684,4.671323,-3.1716488,-2 .4465106,-2.2891581,-1.3371954,-0.552962,0.0151081,-1.0112665,-2.65945 65,-4.9246341,-0.2713246,-1.0979224,-0.6321142,-1.4115309,-0.5599943,- 1.2623269,-0.954091,-2.2491072,-1.1640574,1.5387666,-3.237198,1.739912 5,0.0840136,0.5830371,0.0384164,-1.8150162,2.0179892,-9.9032411,0.4678 723,-1.4746383,-0.1291895,1.0587054,0.6440086,-1.0787447,0.6904211,-2. 2220764,-1.2975113,1.7978875,-1.0335273,-0.5185122,1.5311281,-0.859022 2,1.1369153,-1.6411528,0.078251,-1.5229604,-0.402799,2.0071139,-1.4558 111,0.1862109,-0.6322558,1.3040292,1.8293304,-2.1013077,6.4357823,5.23 01947,2.8166115,2.1601783,2.5056072,0.947154,0.5315432,2.3587714,3.115 9157,3.0365221,0.6275649,1.1128901,1.1742495,2.6688633,1.6598022,0.798 4136,2.249034,2.2143957,1.9723203,-3.3841462,2.6234613,-1.8054173,-0.6 697783,-0.172784,-0.4064293,2.5737357,-4.1365643,6.929555,-0.2723997,- 0.1644557,0.0526813,-0.94209,-0.4742645,0.1273191,-0.6771639,1.4355976 ,0.5248203,3.290314,1.0286517,1.5776237,1.3842966,0.4768919,0.7351755, 0.1669272,2.0616972,3.3180593,1.0154624,1.7236813,1.1188557,1.4594332, 0.6096578,1.0847163,0.566831,2.0351335,1.6029735,-4.6209032,-1.4974441 ,-1.3734631,-2.0547103,-0.3029333,-0.7422971,-1.654757,-2.7821353,-2.2 440723,-1.1788897,-1.3191812,-0.9968646,-2.1264747,-0.6239243,-0.47613 35,-1.4863408,-1.824214,-1.8251859,-0.4094906,1.1663799,0.4649665,-1.0 414914,0.7931873,-0.4997956,1.1194847,0.7000655,2.3738733,-0.0100985,- 2.203661,1.2962436,0.222807,-0.0192317,-1.8457289,0.2171593,2.6028116, -5.5306935,2.5160863,-1.5186353,-0.2222304,1.7888998,-0.2976495,0.2551 7,-0.4395544,0.1421225,-2.6904778,-0.6582046,2.873561,-1.4930195,0.305 1921,-0.8609465,1.467212,0.6061304,-2.9567754,7.3157026,-1.2883982,0.6 092788,0.358133,-1.4352137,0.1602984,-0.4474313,0.6103527,0.5556339,0. 3412271,0.2792633,-1.8793548,1.3036119,0.0007081,0.0059681,-0.329708,- 0.2310513,0.4737961,-6.3910581|HyperPolar=-7.2897674,15.7416901,0.1149 321,-17.2501723,6.6171939,-1.1472262,-3.8550187,11.4129972,-6.7345187, 11.4951415|PG=C01 [X(C6H10)]|NImag=0||0.52508384,0.05009826,0.57642306 ,0.08612097,0.01075822,0.61296730,-0.13824842,-0.00742926,0.02963452,0 .46940899,-0.00036745,-0.08839847,-0.00021224,-0.03978947,0.63130015,0 .03207611,0.00123798,-0.11208166,0.03596019,-0.04655343,0.61607400,-0. 03129779,-0.02249700,-0.01681726,-0.14140599,-0.03563848,-0.04724834,0 .45086950,-0.00791126,-0.00260727,0.00196354,-0.03867365,-0.12714549,- 0.02891760,0.27637258,0.74860254,0.01276926,0.01205998,0.01441987,-0.0 4306521,-0.02215432,-0.14052032,0.07055073,-0.23563127,0.62786192,-0.0 0043969,-0.00082887,-0.00170332,-0.00595986,-0.02901579,0.00771766,-0. 20359334,-0.21587315,0.05180623,0.47510211,0.00183783,-0.00144332,-0.0 0259181,-0.01475116,-0.01475159,0.00870983,-0.21655455,-0.48268110,0.1 5612088,0.32829359,0.74521321,-0.00205456,-0.00247493,-0.00306799,-0.0 1231360,-0.01839092,0.01344969,0.05328308,0.15758952,-0.18401122,0.137 36298,-0.20197398,0.64442557,-0.01326598,0.00649512,-0.00982696,0.0020 0618,-0.00007430,-0.00118084,-0.00007185,0.00005674,0.00037915,-0.0001 9142,0.00010858,-0.00002573,0.84073939,0.03965809,-0.00598268,0.014744 41,0.00014902,-0.00541817,0.00128512,-0.00103934,-0.00069420,-0.000154 08,-0.00003388,0.00105534,0.00031463,-0.11191247,0.70395419,-0.0019203 6,-0.00114465,0.00952277,0.00148184,-0.00020214,-0.00080685,-0.0001116 6,-0.00011616,0.00020160,-0.00013791,0.00026484,-0.00006128,0.30408681 ,0.09058068,0.31799725,-0.11679911,0.03889300,-0.00445860,-0.02256819, 0.03657508,0.00243267,0.00029264,0.00188612,0.00005593,0.00020767,0.00 011564,0.00018214,-0.54897115,0.10139836,-0.20256405,0.86342328,0.0300 6630,-0.19777509,-0.01088776,0.00656996,0.00321164,-0.00201200,0.00077 788,0.00149419,0.00059482,-0.00001835,-0.00145598,-0.00043533,0.103326 89,-0.15914209,0.02710327,-0.05690958,0.61036401,-0.00681730,-0.003881 38,-0.09550107,0.00839456,-0.01836822,-0.00028412,-0.00098349,0.000778 05,-0.00032252,0.00063563,-0.00091660,0.00009877,-0.20205226,0.0259536 6,-0.16332125,0.29906563,0.07900102,0.36302585,-0.16060454,-0.11027263 ,-0.08064597,-0.02315565,-0.02067136,-0.01680710,-0.00462074,0.0004417 2,0.00600995,-0.00077783,-0.00075152,-0.00109916,0.00125726,0.00079379 ,0.00113959,0.00970374,0.01428627,0.00870276,0.18012738,-0.10748404,-0 .17322348,-0.08218002,0.00170993,-0.00022655,-0.00021005,0.00028914,0. 00086528,0.00033743,0.00007066,0.00027035,0.00001557,-0.00130725,0.001 89839,0.00012537,-0.02316081,-0.02793567,-0.01904831,0.11640643,0.1921 4408,-0.08095112,-0.08431082,-0.12128967,0.01505791,0.01291912,0.00946 211,0.00276741,-0.00040374,-0.00252469,0.00037494,0.00059921,0.0007995 5,0.00070601,0.00100987,0.00009900,-0.00110903,-0.00058135,-0.00149921 ,0.08684543,0.09408161,0.12765552,-0.01532157,0.03496625,0.00543376,-0 .08144477,0.08271884,0.00760692,0.00822237,-0.03239804,-0.00374456,-0. 00281812,-0.00048420,-0.00245968,-0.00024437,0.00150871,0.00010480,-0. 00603692,-0.00294947,0.00398705,0.00098942,0.00011525,-0.00128372,0.09 779117,-0.00229365,0.00208383,0.00150489,0.08514141,-0.29957841,-0.028 95458,0.00308063,-0.02154251,-0.00128272,-0.00174599,0.00019419,-0.002 77711,-0.00005897,0.00011712,-0.00026759,0.00024443,0.00102504,0.00005 508,0.00070804,0.00090573,0.00017407,-0.08875651,0.33001377,0.00818297 ,-0.01915873,-0.00315548,0.00786242,-0.02810780,-0.06522790,0.00663944 ,-0.02156664,-0.00145844,-0.00191608,-0.00035763,-0.00173838,0.0001775 2,-0.00091154,0.00023708,0.00337637,0.00151068,-0.00140839,-0.00098083 ,0.00029796,0.00098383,-0.01046047,0.03410865,0.06446694,0.00169193,0. 00113811,-0.00088707,-0.00323942,0.00802282,-0.02307781,-0.07863776,0. 02228281,-0.06992165,0.01121015,-0.01114905,0.01527216,0.00004152,0.00 008300,0.00010664,-0.00013675,-0.00022084,0.00015081,0.00027313,-0.000 10751,0.00035413,0.00059716,-0.00052828,0.00027203,0.06924566,0.000793 55,0.00038116,-0.00027765,-0.00757188,0.00902292,-0.01757656,0.0189123 4,-0.10486911,0.09809512,0.00641696,-0.00785249,0.03440586,-0.00001848 ,-0.00005591,-0.00002252,0.00013797,0.00000578,0.00007180,0.00017257,- 0.00011225,0.00002480,0.00109637,0.00087728,0.00069481,-0.01291715,0.1 0588747,0.00010829,0.00012155,0.00018648,-0.00348650,0.00911851,-0.014 18110,-0.06648226,0.10289588,-0.29879930,-0.00711648,0.00412327,-0.006 89846,-0.00001434,-0.00001089,0.00005604,-0.00003730,-0.00019734,0.000 11708,-0.00013896,-0.00011852,0.00033005,0.00053799,-0.00053394,0.0002 7099,0.07879634,-0.11518728,0.31593180,0.00106510,0.00119775,0.0008850 0,0.00861697,-0.00763753,-0.00281005,-0.00531797,-0.00739055,-0.013217 92,-0.19814834,-0.10735026,-0.11968979,0.00001432,0.00007244,0.0000559 0,-0.00015512,-0.00000675,0.00013015,0.00033400,0.00005543,-0.00016640 ,-0.00211327,-0.00141479,-0.00093130,-0.00473276,0.00418244,0.00388243 ,0.20126848,-0.00118907,-0.00173604,-0.00158700,-0.00598924,0.00246044 ,0.00692136,-0.02616571,-0.01071425,-0.02082366,-0.10312878,-0.1305929 3,-0.07094268,-0.00005584,0.00010916,-0.00001323,0.00009209,-0.0002693 9,-0.00003438,-0.00070488,0.00002681,0.00040594,0.00065102,0.00019985, 0.00013642,0.00450877,-0.00222149,-0.00233744,0.12276190,0.13277170,-0 .00048798,-0.00084511,-0.00041745,-0.00414645,0.00531266,0.00190060,0. 01044409,0.01076079,0.01207956,-0.12470558,-0.07775052,-0.16220307,-0. 00001162,-0.00002199,0.00004176,0.00004142,-0.00007036,-0.00005935,-0. 00020737,-0.00002899,0.00010027,0.00108971,0.00068825,0.00076994,0.003 47639,-0.00288945,-0.00050135,0.13493480,0.07941310,0.16007196,-0.0009 0659,0.00003461,-0.00822508,0.00041323,-0.00016061,-0.00000912,0.00008 561,0.00008504,0.00005955,-0.00003422,-0.00007189,-0.00008079,-0.10900 514,0.10253662,-0.00288295,-0.00910710,0.03709486,0.00166776,0.0002048 3,-0.00005660,0.00017154,-0.00001552,-0.00004657,0.00006958,0.00002466 ,-0.00000343,0.00001662,-0.00003712,-0.00001731,0.00000834,0.11034191, 0.00175861,0.00229397,-0.00265780,0.00035140,-0.00087107,0.00037683,0. 00003579,-0.00005979,-0.00019559,0.00006125,0.00004189,0.00007842,0.11 075234,-0.32703413,-0.01924463,-0.00084418,-0.00283583,-0.00317587,-0. 00016575,0.00063564,0.00009054,0.00027433,-0.00000360,-0.00011826,0.00 000529,0.00001190,0.00002321,0.00000755,0.00004083,0.00000463,-0.12181 700,0.34386327,-0.00708098,-0.00440317,0.01130587,-0.00107108,0.002865 35,-0.00030232,0.00024175,0.00009238,0.00009359,-0.00001475,-0.0001510 7,-0.00002665,-0.00059920,-0.02318941,-0.05408153,-0.00867361,0.015478 41,0.00752982,0.00016863,0.00027248,0.00006007,-0.00082976,0.00001243, 0.00034351,-0.00005431,0.00000547,-0.00004203,-0.00001424,-0.00002386, -0.00000727,0.00674925,0.02279081,0.03974042,0.01020250,0.01322715,0.0 0620534,0.00094606,-0.00106249,-0.00016521,-0.00076595,0.00071293,0.00 010264,-0.00080143,-0.00035166,0.00001647,-0.01484630,-0.02722366,-0.0 1924678,-0.15105613,-0.11084090,-0.07547468,-0.00101094,0.00344877,0.0 0000811,0.00023498,-0.00020510,-0.00022119,-0.00010157,0.00007143,-0.0 0003470,-0.00017257,0.00007673,0.00005049,-0.00087529,-0.00065488,0.00 427775,0.15949927,-0.01806738,-0.02098643,-0.01565553,-0.00075132,0.00 030959,0.00018912,-0.00017806,-0.00009576,0.00015797,-0.00017673,0.000 96242,0.00027976,0.00880609,0.01019015,0.00413262,-0.11565909,-0.22305 187,-0.09903087,0.00317392,-0.00466474,0.00015924,0.00011782,0.0001745 9,0.00006049,0.00024976,-0.00012740,0.00006478,-0.00003071,0.00008325, -0.00001913,-0.00125096,0.00090478,0.00223068,0.12045692,0.23444351,-0 .00186950,-0.00015177,0.00437706,-0.00035710,0.00019681,0.00008209,-0. 00037480,-0.00061070,0.00036314,-0.00013798,0.00086686,0.00004912,-0.0 1034067,-0.01357395,0.00227325,-0.07587772,-0.09517375,-0.11575988,-0. 00036848,0.00011271,0.00159978,-0.00003389,0.00012354,-0.00004111,-0.0 0005391,0.00007728,-0.00011069,-0.00009096,0.00001621,-0.00002528,0.00 419806,0.00260430,-0.00755064,0.09118197,0.10845397,0.10473841,-0.0005 8916,-0.00311794,0.00400582,-0.00016498,0.00073498,-0.00004082,-0.0000 5685,-0.00014976,0.00003734,-0.00004879,0.00021957,0.00006061,-0.15733 142,-0.10842620,-0.08042557,-0.01565439,-0.02790279,-0.01952782,0.0001 0355,0.00159228,0.00030809,-0.00023904,0.,0.00009539,0.00005230,-0.000 01700,0.00001698,0.00002658,0.00001164,0.00000059,0.01015814,0.0103256 9,0.00538150,-0.00153767,0.00323327,-0.00684069,0.16457821,0.00000690, 0.00090332,0.00302831,-0.00012660,0.00055797,-0.00012920,0.00011715,-0 .00001829,0.00000381,-0.00000757,-0.00005157,-0.00002340,-0.11639778,- 0.21516303,-0.09938712,0.00754058,0.00868214,0.00345624,-0.00014561,0. 00055766,0.00000255,-0.00015577,-0.00002419,0.00007754,-0.00000118,0.0 0000419,0.00000572,0.00000288,-0.00001139,0.00000441,-0.01810793,-0.01 730141,-0.01429751,0.00306974,0.00126754,-0.00180368,0.12395424,0.2207 6732,0.00465287,0.00187579,-0.00813560,0.00069167,-0.00111546,0.000546 90,-0.00005262,-0.00006148,-0.00008681,-0.00001543,0.00022968,0.000063 03,-0.08235729,-0.09551389,-0.11295733,-0.01008067,-0.01377913,0.00140 643,-0.00025589,0.00073709,0.00045390,0.00035125,0.00002253,-0.0001302 2,0.00001888,-0.00000335,-0.00000287,-0.00002187,0.00002823,-0.0000039 6,-0.00200490,-0.00072226,0.00338652,-0.00665315,-0.00170200,0.0103999 8,0.09675231,0.10900075,0.10510439,-0.00048440,-0.00099178,-0.00040179 ,-0.00484880,0.00443187,0.00446860,0.01053597,-0.01057197,0.01518106,- 0.07431430,0.01944039,-0.06872565,-0.00000217,0.00014717,-0.00004023,0 .00005465,-0.00025646,-0.00026620,-0.00027450,-0.00000532,0.00019653,0 .00098377,0.00091752,0.00012532,0.00635925,-0.00788112,-0.00310321,-0. 00074912,0.00888027,-0.02077449,-0.00001903,0.00001016,-0.00000293,0.0 0003813,0.00008207,0.00023073,0.00001898,0.00000053,0.00005584,0.06255 643,0.00019460,0.00083300,0.00031531,0.00563241,-0.00211417,-0.0012439 0,0.00645054,-0.00811045,0.03376719,0.01553562,-0.11007092,0.10564490, -0.00000264,-0.00006580,-0.00004218,0.00000311,0.00020213,0.00009910,0 .00019658,0.00001104,-0.00017751,-0.00065579,-0.00038962,-0.00026265,- 0.00780686,0.00024629,0.00424674,-0.00470874,0.00965539,-0.01462518,0. 00000727,-0.00001212,0.00001986,0.00000411,-0.00006206,-0.00008538,-0. 00002526,-0.00000728,-0.00002595,-0.01412973,0.10991281,0.00027311,0.0 0060655,0.00047589,0.00301526,-0.00376955,-0.00069799,-0.00689535,0.00 431535,-0.00795363,-0.06371610,0.11240014,-0.30294686,0.00000441,-0.00 015784,0.00005001,-0.00000932,0.00027795,0.00027258,0.00022168,-0.0000 3803,-0.00013960,-0.00054174,-0.00058024,0.00008570,-0.00310121,0.0041 4840,0.00322092,-0.00319597,0.00881619,-0.01221455,0.00003030,-0.00002 159,0.00001462,-0.00001314,-0.00006276,-0.00029432,-0.00002141,-0.0000 0240,-0.00006562,0.07340505,-0.12632346,0.31929547,-0.06163354,0.01262 489,-0.04363407,0.00155676,-0.01334411,0.03603948,0.00234106,-0.000425 91,0.00099487,-0.00008662,-0.00002469,-0.00011078,0.00002239,0.0023191 9,0.00114381,-0.00595952,0.00805351,-0.01777153,-0.00367427,0.00870237 ,-0.02235311,0.00148154,0.00040011,-0.00090230,-0.00046499,0.00007032, -0.00057719,-0.00009677,0.00006324,-0.00003748,-0.00114879,-0.00004740 ,0.00142419,0.00034516,-0.00010944,0.00059892,0.00077046,0.00032379,-0 .00111429,-0.00001672,0.00019016,-0.00013651,0.07261367,0.01223832,-0. 09038772,0.08358842,-0.00067743,0.00018472,0.00079269,0.00031237,-0.00 030585,0.00081881,-0.00005426,-0.00002325,-0.00018723,0.00037754,-0.00 416567,-0.00185122,0.00969833,-0.01284960,0.03643141,-0.00317197,0.009 25676,-0.02430460,-0.00042311,0.00020719,-0.00030191,-0.00038634,0.000 07974,-0.00018073,-0.00000806,-0.00002406,-0.00001824,0.00190346,0.000 35247,-0.00177042,-0.00063545,0.00062551,-0.00098467,-0.00042162,-0.00 014644,0.00110652,0.00000157,0.00007714,-0.00003806,-0.01872931,0.0963 6274,-0.04196620,0.08249710,-0.29281479,-0.00140613,0.00660153,-0.0194 5190,-0.00153944,-0.00048149,0.00068470,0.00024016,0.00011334,0.000511 12,0.00074161,0.00011201,0.00018030,-0.00080388,-0.00103006,0.00514695 ,-0.00287470,0.00535683,-0.01670785,-0.00010535,-0.00076859,0.00007662 ,0.00090713,0.00035400,0.00080604,0.00004375,0.00008523,0.00002974,0.0 0010309,0.00014758,-0.00034888,-0.00018208,0.00096458,0.00023108,0.000 18800,0.00003401,0.00002441,-0.00003128,-0.00025415,-0.00001261,0.0432 5264,-0.09311483,0.32194456,0.00154742,-0.01353765,0.03431470,-0.06191 213,0.01527800,-0.03496232,-0.00657891,0.01155634,-0.02799738,0.000694 03,0.00147336,0.00038229,-0.00015128,-0.00003087,-0.00078986,0.0027624 1,-0.00107054,0.00015894,0.00112517,-0.00026872,-0.00092672,-0.0020668 2,0.00455771,-0.01138885,-0.00218250,-0.00344487,-0.00236772,0.0001975 7,0.00020517,0.00032516,-0.00007959,-0.00005319,0.00009781,-0.00009825 ,0.00010384,0.00013604,-0.00008592,-0.00007338,0.00003329,0.00016186,- 0.00088537,0.00068095,-0.00604982,-0.00002404,0.00343267,0.07271678,0. 00066039,-0.00037783,0.00014670,0.01620590,-0.10854352,0.10608439,-0.0 0427527,0.00788205,-0.02171438,0.00050528,0.00118574,-0.00112310,-0.00 009558,0.00039732,0.00008466,-0.00001105,0.00033059,-0.00139073,-0.000 29559,-0.00040903,0.00031109,0.00437429,-0.01426026,0.03389862,-0.0031 7334,-0.00127810,-0.00203352,0.00026698,0.00022210,0.00008514,-0.00012 956,-0.00002681,0.00006758,-0.00009364,0.00002692,-0.00006777,-0.00001 112,-0.00001654,-0.00007706,-0.00007517,-0.00010539,0.00042937,-0.0000 6672,0.00075630,-0.00061709,-0.01378579,0.11421646,-0.00103556,0.00721 340,-0.01679151,-0.03625229,0.10186012,-0.28796123,-0.00342128,0.00939 357,-0.02002746,0.00132604,0.00031356,0.00155705,0.00031341,-0.0004667 9,0.00056917,-0.00153997,0.00020093,0.00055832,0.00029042,0.00028687,0 .00061694,0.00034767,-0.00152466,0.00592530,-0.00225854,-0.00192074,-0 .00038360,0.00020649,-0.00006042,0.00043845,0.00012876,0.00001968,-0.0 0011510,0.00014817,-0.00022293,-0.00033199,0.00000968,0.00002998,-0.00 000316,-0.00031735,-0.00105274,0.00090999,0.00318335,0.00001405,-0.000 29950,0.03887101,-0.11408389,0.31533832||-0.00000045,-0.00001071,0.000 00459,-0.00000295,-0.00000797,-0.00001028,0.00001435,0.00001792,0.0000 0101,-0.00000998,-0.00001560,0.00000407,-0.00001679,0.00000239,-0.0000 0430,0.00001094,0.00000327,0.00000419,0.00000235,0.00000315,-0.0000002 0,0.,0.00000335,-0.00000005,0.00000080,0.00000237,-0.00000072,-0.00000 115,-0.00000258,0.00000145,-0.00000011,0.00000026,0.00000051,-0.000000 59,-0.00000171,-0.00000206,0.00000300,0.00000065,-0.00000109,-0.000000 79,-0.00000371,-0.00000018,0.00000240,0.00000439,-0.00000196,-0.000001 04,0.00000452,0.00000500|||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 01:15:08 2012.