Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5760. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2_frequency.chk Default route: MaxDisk=10GB --------------------------------- # 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=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------ 1,5-hexadiene (anti2) - Frequency Analysis ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95595 0.21902 -0.14723 C 1.87027 -0.45425 0.16937 H 2.97434 1.29349 -0.15494 H 3.8726 -0.27437 -0.40888 H 1.89066 -1.53099 0.16622 C 0.54396 0.16945 0.52807 H 0.20996 -0.19855 1.49318 H 0.64945 1.2464 0.60393 C -0.54373 -0.16939 -0.52723 H -0.2097 0.19865 -1.49232 H -0.64917 -1.24635 -0.60315 C -1.87007 0.45424 -0.16867 C -2.95636 -0.21908 0.14576 H -1.88999 1.53099 -0.16365 H -3.87303 0.27429 0.40739 H -2.97521 -1.29355 0.15182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955951 0.219022 -0.147228 2 6 0 1.870265 -0.454254 0.169370 3 1 0 2.974343 1.293491 -0.154940 4 1 0 3.872600 -0.274365 -0.408882 5 1 0 1.890661 -1.530988 0.166219 6 6 0 0.543959 0.169448 0.528072 7 1 0 0.209959 -0.198549 1.493179 8 1 0 0.649449 1.246403 0.603932 9 6 0 -0.543727 -0.169389 -0.527234 10 1 0 -0.209698 0.198648 -1.492319 11 1 0 -0.649168 -1.246347 -0.603149 12 6 0 -1.870074 0.454244 -0.168672 13 6 0 -2.956361 -0.219077 0.145757 14 1 0 -1.889991 1.530986 -0.163646 15 1 0 -3.873025 0.274294 0.407393 16 1 0 -2.975205 -1.293545 0.151817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316149 0.000000 3 H 1.074654 2.092553 0.000000 4 H 1.073377 2.091908 1.824698 0.000000 5 H 2.072589 1.076932 3.042235 2.416180 0.000000 6 C 2.505233 1.508893 2.763466 3.486360 2.199097 7 H 3.225798 2.138801 3.547435 4.127775 2.522097 8 H 2.634332 2.138100 2.446065 3.705028 3.073451 9 C 3.541612 2.528589 3.828242 4.419160 2.874208 10 H 3.439625 2.741120 3.622897 4.250028 3.186518 11 H 3.918170 2.751679 4.447640 4.629133 2.669022 12 C 4.831802 3.863907 4.916594 5.793693 4.265727 13 C 5.935756 4.832410 6.127930 6.851671 5.021469 14 H 5.020426 4.265162 4.870136 6.043748 4.876251 15 H 6.851684 5.794205 6.945605 7.807819 6.044608 16 H 6.128287 4.917652 6.494919 6.945901 4.871677 6 7 8 9 10 6 C 0.000000 7 H 1.085546 0.000000 8 H 1.084765 1.752655 0.000000 9 C 1.552914 2.156609 2.169717 0.000000 10 H 2.156579 3.040900 2.496035 1.085549 0.000000 11 H 2.169721 2.496111 3.058963 1.084767 1.752646 12 C 2.528659 2.741245 2.751805 1.508868 2.138742 13 C 3.542507 3.441155 3.919110 2.505232 3.225205 14 H 2.873390 3.185302 2.668130 2.199068 2.522673 15 H 4.419876 4.251267 4.629945 3.486346 4.127298 16 H 3.829678 3.625402 4.449029 2.763498 3.546527 11 12 13 14 15 11 H 0.000000 12 C 2.138081 0.000000 13 C 2.634252 1.316148 0.000000 14 H 3.073497 1.076938 2.072582 0.000000 15 H 3.704969 2.091900 1.073378 2.416151 0.000000 16 H 2.445946 2.092557 1.074650 3.042233 1.824697 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 -2.955951 -0.219022 -0.147228 2 6 0 -1.870265 0.454254 0.169370 3 1 0 -2.974343 -1.293491 -0.154940 4 1 0 -3.872600 0.274365 -0.408882 5 1 0 -1.890661 1.530988 0.166219 6 6 0 -0.543959 -0.169448 0.528072 7 1 0 -0.209959 0.198549 1.493179 8 1 0 -0.649449 -1.246403 0.603932 9 6 0 0.543727 0.169389 -0.527234 10 1 0 0.209698 -0.198648 -1.492319 11 1 0 0.649168 1.246347 -0.603149 12 6 0 1.870074 -0.454244 -0.168672 13 6 0 2.956361 0.219077 0.145757 14 1 0 1.889991 -1.530986 -0.163646 15 1 0 3.873025 -0.274294 0.407393 16 1 0 2.975205 1.293545 0.151817 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9016238 1.3639616 1.3467552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0965882926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=4722208. 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. SCF Done: E(RHF) = -231.692535282 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=4697428. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+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= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.13D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 6.03D-07 1.63D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.22D-08 7.47D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.15D-09 5.91D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.59D-12 8.02D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.43D-13 9.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 29 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.81D+00 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 canonical form, NReq=4697796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.92D-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= 1.82D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 6.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-12 2.97D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 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 (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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19661 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34213 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43782 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85535 0.90361 0.92873 Alpha virt. eigenvalues -- 0.94062 0.98693 0.99995 1.01560 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10507 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21507 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36147 1.36849 1.39495 1.39598 1.42239 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66277 1.72140 Alpha virt. eigenvalues -- 1.76263 1.81101 1.98568 2.16371 2.22787 Alpha virt. eigenvalues -- 2.52942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195577 0.544546 0.399803 0.396010 -0.040982 -0.080111 2 C 0.544546 5.268866 -0.054804 -0.051138 0.398243 0.273851 3 H 0.399803 -0.054804 0.469532 -0.021668 0.002310 -0.001950 4 H 0.396010 -0.051138 -0.021668 0.466148 -0.002115 0.002628 5 H -0.040982 0.398243 0.002310 -0.002115 0.459292 -0.040143 6 C -0.080111 0.273851 -0.001950 0.002628 -0.040143 5.462924 7 H 0.000956 -0.045493 0.000057 -0.000059 -0.000557 0.382653 8 H 0.001783 -0.049627 0.002262 0.000055 0.002210 0.391655 9 C 0.000757 -0.082196 0.000056 -0.000070 -0.000134 0.234614 10 H 0.000922 0.000960 0.000062 -0.000010 0.000208 -0.049129 11 H 0.000183 -0.000104 0.000003 0.000000 0.001400 -0.043492 12 C -0.000055 0.004460 -0.000001 0.000001 -0.000032 -0.082161 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000140 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000956 0.001783 0.000757 0.000922 0.000183 -0.000055 2 C -0.045493 -0.049627 -0.082196 0.000960 -0.000104 0.004460 3 H 0.000057 0.002262 0.000056 0.000062 0.000003 -0.000001 4 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 5 H -0.000557 0.002210 -0.000134 0.000208 0.001400 -0.000032 6 C 0.382653 0.391655 0.234614 -0.049129 -0.043492 -0.082161 7 H 0.500971 -0.022577 -0.049120 0.003367 -0.001044 0.000963 8 H -0.022577 0.499268 -0.043498 -0.001045 0.002813 -0.000105 9 C -0.049120 -0.043498 5.462946 0.382647 0.391653 0.273801 10 H 0.003367 -0.001045 0.382647 0.500980 -0.022574 -0.045515 11 H -0.001044 0.002813 0.391653 -0.022574 0.499263 -0.049633 12 C 0.000963 -0.000105 0.273801 -0.045515 -0.049633 5.268857 13 C 0.000916 0.000182 -0.080087 0.000948 0.001785 0.544581 14 H 0.000209 0.001405 -0.040151 -0.000551 0.002211 0.398238 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051143 16 H 0.000061 0.000003 -0.001949 0.000058 0.002263 -0.054802 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000140 -0.000070 0.000056 7 H 0.000916 0.000209 -0.000010 0.000061 8 H 0.000182 0.001405 0.000000 0.000003 9 C -0.080087 -0.040151 0.002628 -0.001949 10 H 0.000948 -0.000551 -0.000059 0.000058 11 H 0.001785 0.002211 0.000055 0.002263 12 C 0.544581 0.398238 -0.051143 -0.054802 13 C 5.195546 -0.040981 0.396010 0.399801 14 H -0.040981 0.459312 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466157 -0.021669 16 H 0.399801 0.002310 -0.021669 0.469529 Mulliken charges: 1 1 C -0.419390 2 C -0.207476 3 H 0.204339 4 H 0.210220 5 H 0.220298 6 C -0.451945 7 H 0.228706 8 H 0.215217 9 C -0.451897 10 H 0.228731 11 H 0.215219 12 C -0.207453 13 C -0.419410 14 H 0.220284 15 H 0.210215 16 H 0.204341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004831 2 C 0.012822 6 C -0.008022 9 C -0.007946 12 C 0.012832 13 C -0.004854 APT charges: 1 1 C -0.143441 2 C 0.024159 3 H 0.036942 4 H 0.029284 5 H 0.011298 6 C 0.081281 7 H -0.018743 8 H -0.020746 9 C 0.081259 10 H -0.018770 11 H -0.020736 12 C 0.024163 13 C -0.143450 14 H 0.011287 15 H 0.029269 16 H 0.036943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077215 2 C 0.035456 6 C 0.041792 9 C 0.041753 12 C 0.035450 13 C -0.077237 Electronic spatial extent (au): = 910.2123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9005 YY= -36.1942 ZZ= -42.0926 XY= 0.0383 XZ= 1.6287 YZ= 0.2361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1619 YY= 2.8683 ZZ= -3.0302 XY= 0.0383 XZ= 1.6287 YZ= 0.2361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0093 YYY= 0.0005 ZZZ= 0.0034 XYY= -0.0005 XXY= 0.0075 XXZ= -0.0108 XZZ= -0.0052 YZZ= 0.0003 YYZ= 0.0015 XYZ= -0.0128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0745 YYYY= -93.2268 ZZZZ= -87.8463 XXXY= -3.8851 XXXZ= 36.2458 YYYX= 1.7137 YYYZ= 0.1173 ZZZX= 1.0264 ZZZY= 1.3293 XXYY= -183.1908 XXZZ= -217.8721 YYZZ= -33.4086 XXYZ= -1.2518 YYXZ= 0.6178 ZZXY= 0.2032 N-N= 2.130965882926D+02 E-N=-9.643681794744D+02 KE= 2.312828683231D+02 Exact polarizability: 85.793 10.684 54.910 11.168 2.512 32.644 Approx polarizability: 61.361 9.980 50.813 9.477 3.050 29.388 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 --- -1.4525 -0.7446 -0.0004 0.0001 0.0008 2.9759 Low frequencies --- 71.3870 85.7326 116.2757 Diagonal vibrational polarizability: 1.3856412 0.6882523 4.7866704 Diagonal vibrational hyperpolarizability: -0.0060193 -0.0488736 0.0609380 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 -- 71.3870 85.7326 116.2757 Red. masses -- 2.6550 2.7317 2.4548 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0091 0.0635 0.0000 Raman Activ -- 0.0001 0.0000 12.3546 Depolar (P) -- 0.7350 0.7485 0.7423 Depolar (U) -- 0.8473 0.8561 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 0.13 -0.02 -0.10 2 6 0.02 0.00 -0.10 0.06 0.00 0.04 0.03 0.04 0.12 3 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 0.24 -0.02 -0.27 4 1 -0.07 -0.05 0.24 0.01 0.33 0.12 0.11 -0.07 -0.11 5 1 0.06 0.00 -0.33 0.20 0.01 0.13 -0.06 0.04 0.29 6 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 0.09 0.10 7 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 0.18 0.25 -0.01 8 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 0.07 0.10 0.28 9 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 -0.09 -0.10 10 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 -0.18 -0.25 0.01 11 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 -0.07 -0.10 -0.28 12 6 0.02 0.00 -0.10 0.06 0.00 0.04 -0.03 -0.04 -0.12 13 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 -0.13 0.02 0.10 14 1 0.06 0.00 -0.33 0.20 0.01 0.13 0.06 -0.04 -0.29 15 1 -0.07 -0.05 0.24 0.01 0.33 0.12 -0.11 0.07 0.11 16 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 -0.24 0.02 0.27 4 5 6 A A A Frequencies -- 248.8878 376.4744 444.7047 Red. masses -- 1.7816 2.5303 1.9622 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4342 0.0000 0.0000 Raman Activ -- 0.0000 11.2662 6.8868 Depolar (P) -- 0.7480 0.4791 0.5544 Depolar (U) -- 0.8559 0.6479 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.16 0.00 0.02 0.07 -0.05 0.04 2 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 3 1 0.16 -0.04 -0.27 0.12 0.00 0.28 0.37 -0.05 -0.02 4 1 -0.09 -0.10 0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 5 1 -0.17 0.01 0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 6 6 0.03 0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 7 1 0.10 -0.05 -0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 8 1 0.04 0.03 -0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 9 6 0.03 0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 10 1 0.10 -0.05 -0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 11 1 0.04 0.03 -0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 6 0.01 -0.04 0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 14 1 -0.17 0.01 0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 15 1 -0.09 -0.10 0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 16 1 0.16 -0.04 -0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 7 8 9 A A A Frequencies -- 505.4931 682.2996 744.8123 Red. masses -- 1.9490 1.5750 1.4537 Frc consts -- 0.2934 0.4320 0.4751 IR Inten -- 2.7348 0.0001 32.9236 Raman Activ -- 0.0000 23.8480 0.0000 Depolar (P) -- 0.3740 0.5535 0.4820 Depolar (U) -- 0.5444 0.7126 0.6505 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 2 6 0.00 0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 3 1 0.32 -0.03 0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 4 1 0.01 -0.26 -0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.49 5 1 0.02 0.13 -0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 6 6 -0.10 -0.06 -0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 7 1 -0.05 -0.28 0.06 0.08 -0.18 0.08 -0.16 0.14 0.03 8 1 -0.29 -0.06 -0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 9 6 -0.10 -0.06 -0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 10 1 -0.05 -0.28 0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 11 1 -0.29 -0.06 -0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 12 6 0.00 0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 13 6 0.10 -0.03 0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 0.02 0.13 -0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 15 1 0.02 -0.26 -0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 16 1 0.32 -0.03 0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 10 11 12 A A A Frequencies -- 854.5040 975.4598 1027.8892 Red. masses -- 1.2446 2.9020 1.7801 Frc consts -- 0.5354 1.6269 1.1081 IR Inten -- 5.0316 0.3722 0.0000 Raman Activ -- 0.0000 0.0000 9.7064 Depolar (P) -- 0.5270 0.7446 0.2246 Depolar (U) -- 0.6902 0.8536 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 2 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 3 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 4 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 5 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 6 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 7 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 8 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 9 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 10 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 11 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 12 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 13 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 14 1 0.08 0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 15 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 16 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 13 14 15 A A A Frequencies -- 1050.3002 1095.1053 1112.1403 Red. masses -- 2.8423 1.6671 1.2406 Frc consts -- 1.8474 1.1779 0.9041 IR Inten -- 0.0000 0.0000 153.0206 Raman Activ -- 14.3258 9.5095 0.0000 Depolar (P) -- 0.5896 0.2236 0.6319 Depolar (U) -- 0.7418 0.3655 0.7744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 2 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 3 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.05 0.15 0.00 -0.56 4 1 -0.06 0.00 0.01 -0.04 0.12 0.43 0.10 0.01 -0.31 5 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 6 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 7 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 8 1 0.16 0.07 -0.31 -0.21 0.01 -0.12 -0.02 0.00 0.00 9 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 10 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 11 1 -0.16 -0.07 0.31 0.21 -0.01 0.12 -0.02 0.00 0.00 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 13 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 14 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 15 1 0.06 0.00 -0.01 0.04 -0.12 -0.43 0.10 0.01 -0.31 16 1 0.12 0.02 0.03 0.20 0.02 -0.06 0.15 0.00 -0.56 16 17 18 A A A Frequencies -- 1113.6994 1160.2262 1175.0452 Red. masses -- 1.2589 1.1755 1.3866 Frc consts -- 0.9200 0.9323 1.1280 IR Inten -- 0.0001 1.9308 0.0046 Raman Activ -- 4.6030 0.0000 18.2038 Depolar (P) -- 0.5578 0.7486 0.6272 Depolar (U) -- 0.7161 0.8562 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 -0.02 -0.01 0.06 2 6 0.00 -0.01 0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 3 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 -0.06 -0.01 0.08 4 1 -0.07 -0.03 0.18 0.00 0.13 0.35 0.11 0.02 -0.35 5 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 -0.20 0.01 0.55 6 6 0.00 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.05 7 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 0.03 -0.06 0.07 8 1 0.07 0.00 0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 9 6 0.00 0.00 0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 10 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 11 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 0.01 0.01 0.06 12 6 0.00 0.01 -0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 14 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 0.19 -0.01 -0.54 15 1 0.07 0.03 -0.18 0.00 0.14 0.35 -0.10 -0.01 0.34 16 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 0.04 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.2488 1305.5495 1377.4354 Red. masses -- 1.2544 1.9288 1.3246 Frc consts -- 1.0243 1.9370 1.4807 IR Inten -- 9.6389 0.0000 1.7996 Raman Activ -- 0.0090 4.8401 0.0000 Depolar (P) -- 0.6158 0.7367 0.7494 Depolar (U) -- 0.7622 0.8484 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 2 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 3 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 4 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 5 1 0.38 -0.04 -0.24 -0.30 0.11 -0.08 0.08 -0.06 0.08 6 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 7 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 8 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 9 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 10 1 -0.16 0.03 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 11 1 0.24 -0.01 -0.09 -0.16 0.13 -0.27 -0.40 0.09 -0.02 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 14 1 0.39 -0.05 -0.26 0.30 -0.11 0.08 0.08 -0.06 0.08 15 1 -0.20 -0.20 0.16 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 16 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 22 23 24 A A A Frequencies -- 1429.7326 1443.4467 1469.5925 Red. masses -- 1.2820 1.1096 1.2537 Frc consts -- 1.5440 1.3621 1.5953 IR Inten -- 0.3797 0.0000 1.1960 Raman Activ -- 0.0000 75.1544 0.0001 Depolar (P) -- 0.7240 0.5869 0.7462 Depolar (U) -- 0.8399 0.7397 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 2 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 3 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 4 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 5 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 6 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 7 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 8 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 9 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 10 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 11 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.03 12 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 13 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 14 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 15 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 16 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 25 26 27 A A A Frequencies -- 1471.1827 1497.6366 1613.8013 Red. masses -- 1.2665 1.3061 1.1759 Frc consts -- 1.6151 1.7260 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3436 9.9244 42.4677 Depolar (P) -- 0.2650 0.5648 0.4638 Depolar (U) -- 0.4190 0.7219 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 2 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.03 3 1 0.26 0.07 0.07 0.05 0.00 -0.02 0.41 -0.01 0.12 4 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 5 1 -0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 -0.02 0.06 6 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 7 1 0.24 0.01 -0.12 0.41 0.00 -0.16 0.05 -0.14 0.04 8 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 9 6 0.02 0.03 0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 10 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 -0.05 0.14 -0.04 11 1 0.18 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 12 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 13 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 14 1 0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 0.02 -0.06 15 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.06 16 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 28 29 30 A A A Frequencies -- 1617.2388 1647.0945 1656.2281 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8195 1.7405 1.7760 IR Inten -- 2.6999 0.0001 12.6726 Raman Activ -- 0.0003 22.3475 0.0001 Depolar (P) -- 0.5000 0.7448 0.7483 Depolar (U) -- 0.6667 0.8537 0.8560 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 0.00 0.00 2 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 4 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 5 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 6 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 7 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 8 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.18 -0.04 -0.46 9 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.03 0.05 10 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 11 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 12 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 15 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 16 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 31 32 33 A A A Frequencies -- 1855.5867 1858.0994 3198.8591 Red. masses -- 4.0004 4.0478 1.0573 Frc consts -- 8.1154 8.2339 6.3746 IR Inten -- 0.0001 16.8653 0.0001 Raman Activ -- 55.9323 0.0003 141.7064 Depolar (P) -- 0.1643 0.2029 0.1437 Depolar (U) -- 0.2823 0.3373 0.2513 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 2 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 3 1 -0.33 0.17 -0.09 0.32 -0.16 0.09 0.00 0.01 0.00 4 1 0.02 -0.34 0.01 -0.02 0.33 -0.01 0.00 0.00 0.00 5 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 7 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.20 0.50 8 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 0.01 9 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 10 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.50 11 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 15 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3206.1508 3228.9955 3253.2226 Red. masses -- 1.0580 1.1027 1.1048 Frc consts -- 6.4075 6.7737 6.8890 IR Inten -- 48.1902 0.0000 24.0834 Raman Activ -- 0.0005 111.3611 0.0001 Depolar (P) -- 0.1484 0.7449 0.7218 Depolar (U) -- 0.2584 0.8538 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 5 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 6 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 7 1 0.17 0.19 0.47 -0.13 -0.13 -0.37 0.14 0.15 0.40 8 1 -0.05 -0.46 0.02 -0.05 -0.56 0.04 0.05 0.52 -0.04 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 10 1 0.16 0.19 0.47 0.13 0.13 0.37 0.14 0.15 0.40 11 1 -0.05 -0.46 0.02 0.05 0.56 -0.04 0.05 0.52 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 3302.9192 3304.1669 3315.8569 Red. masses -- 1.0706 1.0694 1.0844 Frc consts -- 6.8812 6.8791 7.0247 IR Inten -- 0.0086 41.4470 9.7627 Raman Activ -- 48.9055 0.0106 50.5686 Depolar (P) -- 0.6407 0.4830 0.1518 Depolar (U) -- 0.7810 0.6514 0.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 3 1 0.00 0.29 0.00 0.00 0.32 0.00 0.00 0.20 0.00 4 1 0.29 -0.16 0.08 0.31 -0.17 0.09 0.09 -0.05 0.03 5 1 -0.01 0.53 0.00 -0.01 0.51 0.00 0.00 -0.21 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.03 0.02 0.02 0.06 -0.01 -0.01 -0.02 8 1 0.00 0.04 0.00 0.01 0.11 -0.01 -0.01 -0.04 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 -0.02 -0.02 -0.05 11 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.00 -0.05 0.00 12 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.01 0.05 0.00 13 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 14 1 0.01 -0.54 0.00 -0.01 0.50 0.00 0.01 -0.59 0.00 15 1 -0.30 0.17 -0.09 0.30 -0.17 0.09 0.31 -0.18 0.09 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.01 0.63 0.00 40 41 42 A A A Frequencies -- 3315.8705 3385.4135 3385.4642 Red. masses -- 1.0837 1.1139 1.1139 Frc consts -- 7.0203 7.5218 7.5220 IR Inten -- 2.4348 0.1198 45.1730 Raman Activ -- 202.9388 153.2396 0.4050 Depolar (P) -- 0.1523 0.5933 0.5965 Depolar (U) -- 0.2644 0.7447 0.7473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.01 -0.04 0.06 -0.01 -0.04 0.05 -0.01 2 6 0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.01 0.64 0.00 -0.02 -0.45 -0.01 -0.01 -0.40 0.00 4 1 0.32 -0.18 0.09 0.49 -0.26 0.14 0.44 -0.23 0.13 5 1 0.01 -0.58 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.01 0.01 0.00 0.04 -0.05 0.01 -0.04 0.06 -0.01 14 1 0.00 0.18 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 15 1 -0.12 0.07 -0.03 -0.44 0.23 -0.13 0.49 -0.26 0.14 16 1 0.00 -0.22 0.00 0.01 0.40 0.00 -0.02 -0.45 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.494151323.161341340.06625 X 0.99998 0.00414 0.00571 Y -0.00386 0.99887 -0.04740 Z -0.00590 0.04737 0.99886 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76316 0.06546 0.06463 Rotational constants (GHZ): 15.90162 1.36396 1.34676 Zero-point vibrational energy 401689.4 (Joules/Mol) 96.00608 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.71 123.35 167.29 358.09 541.66 (Kelvin) 639.83 727.29 981.68 1071.62 1229.44 1403.47 1478.90 1511.15 1575.61 1600.12 1602.36 1669.30 1690.63 1693.80 1878.39 1981.82 2057.06 2076.80 2114.41 2116.70 2154.76 2321.90 2326.84 2369.80 2382.94 2669.77 2673.39 4602.44 4612.93 4645.80 4680.66 4752.16 4753.95 4770.77 4770.79 4870.85 4870.92 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121623 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570913 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.423 16.764 Vibration 1 0.598 1.968 4.115 Vibration 2 0.601 1.959 3.755 Vibration 3 0.608 1.936 3.161 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114196D-55 -55.942348 -128.812016 Total V=0 0.269472D+15 14.430513 33.227484 Vib (Bot) 0.243306D-68 -68.613848 -157.989223 Vib (Bot) 1 0.288854D+01 0.460678 1.060750 Vib (Bot) 2 0.239996D+01 0.380203 0.875450 Vib (Bot) 3 0.175902D+01 0.245271 0.564756 Vib (Bot) 4 0.784588D+00 -0.105358 -0.242596 Vib (Bot) 5 0.481440D+00 -0.317457 -0.730973 Vib (Bot) 6 0.387273D+00 -0.411983 -0.948626 Vib (Bot) 7 0.323546D+00 -0.490064 -1.128415 Vib (V=0) 0.574134D+02 1.759013 4.050277 Vib (V=0) 1 0.343149D+01 0.535483 1.232995 Vib (V=0) 2 0.295149D+01 0.470041 1.082309 Vib (V=0) 3 0.232870D+01 0.367114 0.845311 Vib (V=0) 4 0.143036D+01 0.155447 0.357929 Vib (V=0) 5 0.119411D+01 0.077043 0.177399 Vib (V=0) 6 0.113244D+01 0.054015 0.124375 Vib (V=0) 7 0.109555D+01 0.039633 0.091258 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160584D+06 5.205703 11.986573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005706 -0.000005426 0.000007712 2 6 0.000002037 0.000007454 0.000010144 3 1 -0.000001233 0.000000162 -0.000003682 4 1 -0.000000026 0.000001342 -0.000000820 5 1 -0.000002435 -0.000000398 -0.000007417 6 6 0.000006599 -0.000008970 -0.000010400 7 1 0.000000862 -0.000000426 0.000004168 8 1 -0.000005780 -0.000003482 -0.000005318 9 6 -0.000001091 0.000002349 0.000001805 10 1 0.000004228 0.000001787 -0.000004175 11 1 0.000004369 0.000005533 0.000001336 12 6 -0.000006872 -0.000002441 0.000010795 13 6 -0.000003365 0.000008328 0.000012331 14 1 -0.000001134 -0.000001600 -0.000007555 15 1 -0.000001379 -0.000002295 -0.000004273 16 1 -0.000000488 -0.000001917 -0.000004651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012331 RMS 0.000005207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00050 0.00077 0.00124 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04133 Eigenvalues --- 0.05655 0.06000 0.07433 0.07454 0.07905 Eigenvalues --- 0.09022 0.09845 0.10807 0.11187 0.13840 Eigenvalues --- 0.16248 0.16813 0.18342 0.20646 0.21199 Eigenvalues --- 0.24758 0.26925 0.28981 0.35448 0.47930 Eigenvalues --- 0.55983 0.63150 0.64848 0.75789 0.81839 Eigenvalues --- 0.89477 0.90965 0.93992 1.05870 1.07847 Eigenvalues --- 1.70240 1.70261 Angle between quadratic step and forces= 81.99 degrees. Linear search not attempted -- first point. TrRot= -0.000004 0.000002 -0.000021 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.58594 0.00001 0.00000 0.00063 0.00062 5.58656 Y1 0.41389 -0.00001 0.00000 0.00005 0.00006 0.41396 Z1 -0.27822 0.00001 0.00000 0.00148 0.00144 -0.27678 X2 3.53429 0.00000 0.00000 -0.00008 -0.00009 3.53420 Y2 -0.85842 0.00001 0.00000 0.00009 0.00010 -0.85832 Z2 0.32006 0.00001 0.00000 -0.00089 -0.00092 0.31914 X3 5.62069 0.00000 0.00000 0.00119 0.00118 5.62187 Y3 2.44434 0.00000 0.00000 0.00005 0.00007 2.44441 Z3 -0.29279 0.00000 0.00000 0.00326 0.00322 -0.28957 X4 7.31815 0.00000 0.00000 0.00065 0.00064 7.31879 Y4 -0.51847 0.00000 0.00000 0.00002 0.00004 -0.51844 Z4 -0.77268 0.00000 0.00000 0.00160 0.00156 -0.77112 X5 3.57283 0.00000 0.00000 -0.00066 -0.00066 3.57218 Y5 -2.89315 0.00000 0.00000 0.00008 0.00009 -2.89306 Z5 0.31411 -0.00001 0.00000 -0.00285 -0.00288 0.31122 X6 1.02793 0.00001 0.00000 -0.00011 -0.00011 1.02782 Y6 0.32021 -0.00001 0.00000 0.00005 0.00005 0.32026 Z6 0.99791 -0.00001 0.00000 -0.00097 -0.00099 0.99692 X7 0.39677 0.00000 0.00000 0.00006 0.00007 0.39683 Y7 -0.37520 0.00000 0.00000 0.00020 0.00020 -0.37500 Z7 2.82170 0.00000 0.00000 -0.00083 -0.00085 2.82085 X8 1.22728 -0.00001 0.00000 -0.00023 -0.00023 1.22705 Y8 2.35536 0.00000 0.00000 0.00006 0.00007 2.35543 Z8 1.14127 -0.00001 0.00000 -0.00117 -0.00119 1.14007 X9 -1.02750 0.00000 0.00000 -0.00033 -0.00034 -1.02783 Y9 -0.32010 0.00000 0.00000 -0.00015 -0.00016 -0.32025 Z9 -0.99633 0.00000 0.00000 -0.00065 -0.00067 -0.99700 X10 -0.39627 0.00000 0.00000 -0.00056 -0.00057 -0.39685 Y10 0.37539 0.00000 0.00000 -0.00038 -0.00038 0.37501 Z10 -2.82007 0.00000 0.00000 -0.00083 -0.00085 -2.82093 X11 -1.22675 0.00000 0.00000 -0.00031 -0.00031 -1.22706 Y11 -2.35525 0.00001 0.00000 -0.00016 -0.00017 -2.35542 Z11 -1.13979 0.00000 0.00000 -0.00035 -0.00036 -1.14015 X12 -3.53393 -0.00001 0.00000 -0.00028 -0.00029 -3.53422 Y12 0.85840 0.00000 0.00000 -0.00007 -0.00007 0.85832 Z12 -0.31874 0.00001 0.00000 -0.00047 -0.00048 -0.31922 X13 -5.58671 0.00000 0.00000 0.00014 0.00014 -5.58658 Y13 -0.41400 0.00001 0.00000 0.00006 0.00005 -0.41395 Z13 0.27544 0.00001 0.00000 0.00126 0.00126 0.27670 X14 -3.57157 0.00000 0.00000 -0.00061 -0.00063 -3.57219 Y14 2.89314 0.00000 0.00000 -0.00007 -0.00008 2.89307 Z14 -0.30925 -0.00001 0.00000 -0.00205 -0.00205 -0.31130 X15 -7.31896 0.00000 0.00000 0.00015 0.00015 -7.31881 Y15 0.51834 0.00000 0.00000 0.00012 0.00010 0.51844 Z15 0.76986 0.00000 0.00000 0.00117 0.00118 0.77104 X16 -5.62232 0.00000 0.00000 0.00044 0.00044 -5.62188 Y16 -2.44445 0.00000 0.00000 0.00005 0.00004 -2.44441 Z16 0.28689 0.00000 0.00000 0.00260 0.00260 0.28949 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003223 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-1.721042D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|FV611|12-Mar-2014| 0||# freq hf/3-21g geom=connectivity||1,5-hexadiene (anti2) - Frequenc y Analysis||0,1|C,2.955951,0.219022,-0.147228|C,1.870265,-0.454254,0.1 6937|H,2.974343,1.293491,-0.15494|H,3.8726,-0.274365,-0.408882|H,1.890 661,-1.530988,0.166219|C,0.543959,0.169448,0.528072|H,0.209959,-0.1985 49,1.493179|H,0.649449,1.246403,0.603932|C,-0.543727,-0.169389,-0.5272 34|H,-0.209698,0.198648,-1.492319|H,-0.649168,-1.246347,-0.603149|C,-1 .870074,0.454244,-0.168672|C,-2.956361,-0.219077,0.145757|H,-1.889991, 1.530986,-0.163646|H,-3.873025,0.274294,0.407393|H,-2.975205,-1.293545 ,0.151817||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=4.1 06e-009|RMSF=5.207e-006|ZeroPoint=0.1529954|Thermal=0.1599691|Dipole=0 .0000758,-0.0000403,0.0001308|DipoleDeriv=-0.1616146,-0.0703602,-0.091 1108,-0.0212362,0.0749916,0.0228731,-0.0609664,0.0202859,-0.3437002,0. 1438892,0.0359469,-0.0924174,-0.1297944,0.1261543,-0.0087686,-0.176454 ,-0.017834,-0.1975678,0.0634707,0.0331539,0.0314267,-0.0128021,-0.1069 717,0.0022736,0.0276157,-0.0085723,0.1543272,-0.0907803,0.048838,0.068 0501,0.0670575,0.0198576,-0.0203649,0.0901672,-0.0122636,0.1587759,0.0 188091,-0.0097646,0.0331145,0.0281953,-0.1184638,-0.0014059,0.0533079, -0.0065272,0.133548,0.0065976,0.0071611,-0.0011901,0.0438616,0.0872689 ,-0.01457,0.0169479,-0.0210365,0.1499776,-0.0023876,-0.0233229,0.06436 54,0.011623,0.0522765,0.0670991,0.0484739,0.0424038,-0.1061172,0.02208 72,-0.0215697,-0.0123296,0.0130435,-0.1351134,-0.0470743,0.0008244,0.0 035359,0.0507871,0.0067319,0.0070965,-0.0011498,0.0438293,0.0872334,-0 .0149343,0.0175147,-0.0209819,0.1498114,-0.0025698,-0.0234078,0.064379 1,0.0116748,0.0522903,0.0671369,0.0484187,0.0423971,-0.1060308,0.02209 71,-0.0215928,-0.012397,0.0130335,-0.135098,-0.0470595,0.000765,0.0034 425,0.0507934,0.1439542,0.0361045,-0.0920752,-0.1294624,0.126161,-0.00 8141,-0.1765402,-0.0173647,-0.1976269,-0.1615833,-0.0702081,-0.0909354 ,-0.0210759,0.0750111,0.0234735,-0.0609279,0.0208665,-0.3437772,0.0187 628,-0.0099139,0.0329849,0.0280064,-0.118478,-0.0018321,0.0532184,-0.0 069801,0.1335773,-0.0908711,0.0487841,0.0679055,0.0669784,0.0198492,-0 .0205484,0.0901193,-0.012445,0.1588299,0.0634067,0.0330549,0.031379,-0 .0129323,-0.106969,0.0018429,0.0275152,-0.0089264,0.1543923|Polar=85.7 930547,10.6843737,54.9104005,-11.1677813,-2.5124796,32.6437333|PolarDe riv=9.5049539,5.7491193,1.154153,0.5331995,-0.3278561,-0.7406318,8.506 8499,1.8823953,-2.2322275,-1.7075805,-0.4245421,0.6521875,1.9158596,-0 .5272812,-0.2856705,7.5370277,3.6584437,-3.6549923,-11.5497394,-5.2547 703,-1.0375645,0.2320559,0.1187809,0.5871809,-6.2996324,-2.3073767,3.6 762028,1.130673,0.7590708,-0.976122,-1.1028983,0.1788688,0.4707535,-6. 6933338,-3.6939665,3.6694843,2.0727026,1.5595045,0.2104809,-0.6729126, 0.0447593,0.0816,0.938416,2.0243995,7.5376015,-0.1222039,-0.3895854,0. 3286291,-0.8049913,0.0216927,-0.0213489,-0.2831718,1.5801532,0.3149924 ,9.5153248,-1.8980811,0.8992356,-2.0283573,0.1283778,0.5375493,-3.0504 649,2.9307221,-0.6239834,0.6656883,-0.7236171,-0.4581063,-2.3031772,0. 1914638,-0.2654036,1.5818813,-1.2869879,-0.8365606,-0.8400436,-1.54379 89,0.436744,0.5594934,-0.0342017,-0.1639538,-0.5746266,0.6386027,-8.06 90278,0.0171687,0.159915,-0.2996526,1.2038552,0.0162249,-0.0921016,1.0 539548,-1.3817271,-0.3945452,9.0097452,3.0603957,-0.9093822,2.3146059, -0.2427397,2.8416718,4.4210263,0.0090483,-5.4304418,-0.2589859,-1.3066 596,2.4207492,9.6648634,0.5291354,0.0111558,5.5549964,2.2499561,-4.233 5777,-2.755468,-1.2477177,-0.0105042,2.1625627,0.1902732,-1.4673724,-1 .623458,-0.4924282,-0.4956274,0.0962918,2.1965971,-1.29419,0.0928327,- 0.0285612,0.3720494,-1.9242538,-1.4030716,7.5790017,0.534612,1.7697882 ,0.442694,-0.1593074,0.1275253,-0.4229944,0.7021659,-0.0642632,6.41062 68,0.1282524,1.2497783,0.3713391,-1.0169351,0.2154148,0.3743349,-0.400 3518,1.7277893,1.2045662,-9.007828,-3.058457,0.9095691,-2.3130737,0.24 43261,-2.8436218,-4.4214102,-0.0095611,5.4305669,0.2598573,1.3086541,- 2.4204881,-9.6604654,-0.5259836,-0.0086466,-5.5581369,-2.2510493,4.228 7514,2.759266,1.2474502,0.0102761,-2.1616805,-0.1895522,1.4668023,1.62 43179,0.4931807,0.4962437,-0.0958293,-2.1962046,1.2935622,-0.0946459,0 .0284083,-0.3720153,1.9259229,1.4033316,-7.575113,-0.5364909,-1.769682 5,-0.4420052,0.1595169,-0.1276376,0.4236238,-0.7015275,0.064852,-6.410 722,-0.1283533,-1.2483444,-0.3708428,1.0139302,-0.2155384,-0.3737873,0 .4013876,-1.7275534,-1.2033636,11.5525205,5.2535297,1.0345102,-0.22327 89,-0.1154432,-0.5837437,6.297112,2.3050988,-3.6756997,-1.1329855,-0.7 687947,0.9776685,1.112408,-0.1858307,-0.4850268,6.6970873,3.6954145,-3 .6480291,-9.5095302,-5.747505,-1.1506497,-0.5417748,0.3241055,0.736908 9,-8.504105,-1.8805447,2.2317219,1.7121125,0.4323307,-0.6544331,-1.923 0758,0.5368471,0.2992082,-7.542298,-3.6606177,3.6312725,0.8442902,1.54 37219,-0.4350231,-0.5553916,0.0331639,0.1628847,0.5766423,-0.6351734,8 .0686143,-0.0156698,-0.1479508,0.2981554,-1.2013185,-0.0154511,0.10028 05,-1.0550209,1.3813116,0.3993588,-9.5182672,1.8971406,-0.9003846,2.02 5529,-0.1289848,-0.5353908,3.0494387,-2.9316921,0.6238994,-0.6665307,0 .7198254,0.458343,2.3018072,-0.1937622,0.2612954,-1.5797802,1.287877,0 .8383837,-2.0760478,-1.5606377,-0.2121495,0.6688137,-0.0448968,-0.0805 13,-0.9407445,-2.0272599,-7.5377479,0.1180949,0.3795272,-0.326799,0.80 19512,-0.0256472,0.0149229,0.2840891,-1.5793035,-0.3196296|HyperPolar= 0.0124257,-0.0034541,0.0022096,-0.003034,-0.016836,-0.0189861,0.010037 8,0.0075337,0.0045287,0.0214139|PG=C01 [X(C6H10)]|NImag=0||0.86825414, 0.11403196,0.78805475,-0.20742861,-0.03489220,0.20835360,-0.48489730,- 0.22112631,0.11924625,0.79955164,-0.21924100,-0.27976311,0.06363665,0. 17539469,0.78167145,0.11893932,0.06438911,-0.10705195,-0.16849217,-0.0 5158204,0.24679897,-0.06926014,0.00297359,0.00583043,0.00371273,-0.035 65161,0.00194958,0.06407708,-0.00565077,-0.36674677,0.00242572,0.00322 144,-0.01833547,-0.00094813,0.00668446,0.39371942,0.00572095,-0.000432 01,-0.05029473,0.00192055,0.01033871,0.00916916,-0.00972271,-0.0027029 5,0.03316588,-0.28523201,0.11636602,0.06783702,-0.02290873,0.01947855, 0.00860225,0.00364159,-0.00213106,0.00027749,0.30531337,0.12543329,-0. 13838091,-0.03566417,-0.02250661,0.01357847,0.00635363,0.02898107,-0.0 1169618,-0.00824019,-0.12947624,0.13589932,0.06765433,-0.03306534,-0.0 6734198,0.00925553,-0.00554304,0.00522709,0.00021625,0.00064821,0.0045 5188,-0.07849659,0.03681200,0.05302891,0.00391391,-0.03647369,0.002086 32,-0.06837287,0.01023829,0.00359978,-0.00290148,-0.00247939,0.0048751 3,0.00024287,0.00015892,-0.00299212,0.06941441,0.00340451,-0.01739825, -0.00089685,0.00364110,-0.36017796,0.00066277,-0.00251841,0.00014036,0 .00078906,-0.00056218,0.00156177,0.00009216,-0.00479449,0.38648277,0.0 0201998,0.01079862,0.00994098,0.00395330,-0.00152170,-0.05487048,0.004 91547,0.00070120,0.01261883,-0.00300288,-0.00010833,-0.00926629,-0.010 38249,-0.00000182,0.03593074,-0.03065949,0.01568355,0.01209471,-0.1764 3003,0.03705172,0.02879615,0.00094347,0.00138912,-0.00304579,0.0001098 0,-0.00163954,0.00356645,0.00044429,-0.00244796,0.00106463,0.49226326, -0.02000276,0.01426393,0.00583327,0.04649842,-0.13183161,-0.01425936,- 0.00161671,0.00117562,0.00083536,-0.00415294,-0.00214899,0.00097638,0. 03259115,-0.01225810,-0.00962372,0.02038074,0.65972150,0.01162252,-0.0 0444380,0.00737829,0.02770402,-0.01084052,-0.10043778,-0.00344338,-0.0 0050229,-0.00978969,0.00473725,0.00047482,0.01475583,0.00083794,0.0001 6170,0.00440514,-0.06380801,-0.03382762,0.56586749,-0.00316581,0.00398 111,0.00015858,-0.01553136,-0.01457034,0.03341091,0.00060722,0.0000971 2,0.00151083,-0.00168441,-0.00036006,-0.00223219,0.00096360,0.00038112 ,-0.00096183,-0.08078358,-0.02875858,0.07975280,0.09639008,0.00180092, -0.00120952,0.00002164,0.00523861,0.00756072,-0.01742576,0.00014077,0. 00028904,-0.00010244,0.00054188,0.00038766,0.00082771,-0.00077928,0.00 043726,0.00032285,-0.02809848,-0.09642363,0.08579886,0.03143896,0.0980 0009,0.00046475,-0.00144845,-0.00022817,0.00319576,0.00332801,-0.00494 122,-0.00010426,-0.00000589,-0.00010757,0.00026824,0.00022066,0.000088 67,0.00029387,-0.00074143,0.00027765,0.07697070,0.08572996,-0.27348032 ,-0.08288661,-0.09391801,0.30181776,0.00176115,0.00086182,-0.00081269, 0.00040446,0.03957798,0.00261112,-0.00032940,-0.00106852,0.00028466,0. 00044200,-0.00023654,-0.00023415,-0.00519319,0.00221889,0.00206721,-0. 06085191,-0.03035868,-0.00015796,-0.00164187,-0.01187775,-0.00126679,0 .07213990,-0.00115679,0.00192162,0.00049649,-0.00171662,-0.01861114,-0 .00012753,0.00074744,0.00116303,-0.00042248,-0.00004403,0.00048218,0.0 0013449,0.00226898,0.00037392,-0.00097022,-0.02691732,-0.33318598,-0.0 1568411,-0.00115569,-0.01298538,-0.00036258,0.02947853,0.36511943,-0.0 0053997,-0.00023493,-0.00032323,-0.00098546,-0.00988978,-0.00115432,0. 00028719,0.00030167,0.00025151,-0.00017095,0.00012897,-0.00003997,0.00 160770,-0.00072795,0.00101976,0.00029300,-0.01450268,-0.06042413,0.003 03665,0.03533877,0.00371285,0.00296982,0.01884497,0.06161170,-0.000013 89,0.00309678,0.00006251,-0.03605683,-0.00887780,-0.02442185,-0.000427 29,-0.00009780,-0.00129074,0.00023545,-0.00025707,0.00264937,0.0019991 3,-0.00017661,0.00042217,-0.11068177,-0.00977166,-0.03414044,0.0051141 3,0.00143255,0.00545426,-0.00520440,-0.00076068,-0.00466457,0.49232165 ,0.00196828,-0.00181590,-0.00119300,0.01123520,0.00648426,0.01429463,0 .00012762,0.00028474,0.00029465,0.00008276,0.00043720,-0.00126429,0.00 053937,-0.00019148,0.00017205,-0.00975096,-0.10035292,-0.01449689,0.00 981513,0.00318849,0.00970564,-0.02858399,-0.00734929,-0.02867170,0.020 37977,0.65972351,0.00336591,-0.00116710,-0.00199327,0.00389132,0.00416 565,0.00850962,0.00012199,0.00015273,0.00087630,0.00026497,0.00020926, -0.00133749,0.00054976,0.00000754,-0.00000587,-0.03413652,-0.01450476, -0.12442893,-0.02862551,-0.00937345,-0.02700938,-0.00267998,-0.0006305 3,-0.00288615,-0.06375931,-0.03377099,0.56581432,0.00009309,-0.0005039 6,0.00057543,0.00239035,0.00088473,-0.00062464,-0.00004352,-0.00008382 ,-0.00011408,0.00000172,-0.00001765,-0.00004492,-0.00006852,0.00003635 ,-0.00010750,0.00510760,0.00981434,-0.02862389,-0.00376510,-0.00135204 ,-0.00410006,0.00112563,0.00016811,0.00124782,-0.08077985,-0.02877066, 0.07976584,0.09639722,0.00021045,0.00001455,-0.00010652,0.00046700,-0. 00021228,0.00046216,-0.00001074,-0.00004993,0.00002920,0.00002831,-0.0 0004310,-0.00007646,-0.00001535,-0.00008747,0.00010987,0.00143111,0.00 318858,-0.00937513,-0.00135284,0.00053859,-0.00174646,0.00083391,0.000 59451,-0.00016262,-0.02809814,-0.09642107,0.08579409,0.03144881,0.0979 9915,-0.00064058,-0.00019844,0.00081858,0.00202610,0.00025102,0.001119 23,-0.00004324,-0.00008752,-0.00001896,-0.00012508,-0.00008417,-0.0001 7357,-0.00014616,0.00002890,-0.00018362,0.00545215,0.00970731,-0.02701 551,-0.00410060,-0.00174677,-0.00243688,0.00064320,-0.00067316,0.00074 729,0.07696925,0.08573869,-0.27345881,-0.08289062,-0.09392098,0.301798 40,-0.00018564,0.00031338,0.00015021,0.00134623,-0.00155546,0.00063138 ,0.00011951,0.00019665,-0.00010191,-0.00008189,0.00005288,0.00000645,- 0.00053157,0.00067299,-0.00010359,-0.00520375,-0.02858399,-0.00267974, 0.00112531,0.00083396,0.00064318,-0.00331857,-0.00052597,-0.00400767,- 0.06085691,-0.03034435,-0.00016886,-0.00164097,-0.01187837,-0.00126739 ,0.07214067,-0.00027868,0.00042677,0.00014155,0.00050909,0.00017444,0. 00027609,0.00012862,0.00005019,-0.00014570,-0.00005723,-0.00000520,0.0 0009756,-0.00068885,0.00057454,0.00004362,-0.00076037,-0.00734635,-0.0 0062960,0.00016794,0.00059423,-0.00067313,-0.00052540,0.00125570,-0.00 101905,-0.02690113,-0.33318321,-0.01569624,-0.00115549,-0.01298918,-0. 00036291,0.02946443,0.36511652,-0.00013369,0.00010990,0.00001103,0.001 40316,-0.00006027,0.00074575,0.00005674,0.00008959,-0.00011233,-0.0000 1808,0.00003812,-0.00001157,-0.00038344,0.00041649,0.00018156,-0.00466 000,-0.02866900,-0.00288412,0.00124772,-0.00016251,0.00074626,-0.00400 703,-0.00101949,-0.00333062,0.00028105,-0.01451105,-0.06042096,0.00303 594,0.03533763,0.00371295,0.00297247,0.01886055,0.06161285,-0.00019320 ,0.00048813,0.00017084,-0.00279782,-0.00144838,-0.00346000,-0.00010987 ,-0.00005229,-0.00023540,-0.00002692,-0.00009045,0.00037830,-0.0000800 9,0.00024889,0.00002570,-0.03604292,0.01123413,0.00389749,0.00238890,0 .00046762,0.00202252,0.00134652,0.00050961,0.00140374,-0.17646966,0.04 649425,0.02768958,-0.01554515,0.00523799,0.00320406,0.00040825,-0.0017 2026,-0.00097572,0.80005365,-0.00088747,0.00090367,0.00029271,-0.00145 016,-0.00176947,-0.00291971,-0.00004430,-0.00002603,-0.00031564,-0.000 12638,-0.00011603,0.00054418,-0.00022170,0.00046904,0.00011658,-0.0088 8217,0.00648003,0.00415937,0.00088356,-0.00021047,0.00025090,-0.001558 04,0.00017313,-0.00006015,0.03705038,-0.13183195,-0.01085872,-0.014569 62,0.00756645,0.00332104,0.03957878,-0.01861046,-0.00989679,0.17572117 ,0.78167320,-0.00130951,0.00080327,0.00082529,-0.00345856,-0.00292238, -0.00424317,-0.00008741,-0.00009730,-0.00041989,-0.00021755,-0.0001716 9,0.00071500,0.00007232,0.00029061,0.00001110,-0.02443672,0.01429547,0 .00850835,-0.00061849,0.00046179,0.00112066,0.00062981,0.00027606,0.00 074508,0.02877890,-0.01429401,-0.10042925,0.03340835,-0.01741959,-0.00 493760,0.00261920,-0.00013810,-0.00115952,-0.16772600,-0.05041294,0.24 631032,-0.00034081,0.00031645,0.00007319,-0.00019424,-0.00088848,-0.00 130940,-0.00000002,-0.00000706,-0.00009539,-0.00005802,-0.00003627,0.0 0021441,-0.00001612,0.00009565,0.00007221,-0.00002220,0.00197250,0.003 36425,0.00009296,0.00021012,-0.00064080,-0.00018602,-0.00027838,-0.000 13348,-0.03068034,-0.02001042,0.01155958,-0.00315755,0.00179655,0.0004 6048,0.00176260,-0.00115714,-0.00054391,-0.48532334,-0.21940735,0.1182 4134,0.86874118,0.00031641,-0.00029641,-0.00005864,0.00048869,0.000904 91,0.00080302,0.00002253,0.00001095,0.00007144,0.00005578,0.00003824,- 0.00017289,-0.00008728,-0.00002406,-0.00005817,0.00309804,-0.00181881, -0.00116555,-0.00050427,0.00001372,-0.00019862,0.00031353,0.00042766,0 .00010911,0.01568596,0.01426342,-0.00442364,0.00397854,-0.00120710,-0. 00144609,0.00086262,0.00192143,-0.00023219,-0.22129438,-0.27978134,0.0 6384202,0.11436785,0.78808296,0.00007338,-0.00005870,0.00005811,0.0001 7146,0.00029372,0.00082412,0.00001409,-0.00000521,0.00004196,-0.000037 08,0.00000283,-0.00014791,-0.00002101,-0.00003464,-0.00004648,0.000071 19,-0.00119587,-0.00199149,0.00057416,-0.00010543,0.00081658,0.0001498 0,0.00014160,0.00001108,0.01209262,0.00582409,0.00740352,0.00015702,0. 00002175,-0.00022755,-0.00080698,0.00049499,-0.00032482,0.11854640,0.0 6309604,-0.10661217,-0.20663490,-0.03377152,0.20784927,-0.00001579,-0. 00008730,-0.00002124,-0.00007898,-0.00022165,0.00007277,-0.00004171,-0 .00002123,0.00002350,0.00001933,-0.00000184,0.00000484,0.00020815,-0.0 0023331,-0.00002554,0.00200203,0.00054187,0.00054925,-0.00006866,-0.00 001553,-0.00014708,-0.00053202,-0.00068904,-0.00038284,0.00044962,0.03 259257,0.00087978,0.00096105,-0.00077961,0.00029430,-0.00519500,0.0022 6993,0.00160928,-0.06837395,0.01010151,0.00360441,0.00389548,-0.036497 00,0.00201986,0.06943527,0.00009520,-0.00002377,-0.00003445,0.00024840 ,0.00046943,0.00029015,0.00003078,0.00001729,0.00001822,0.00000248,0.0 0001212,-0.00005500,-0.00023350,0.00006803,-0.00000992,-0.00018065,-0. 00018831,0.00000890,0.00003729,-0.00008814,0.00003011,0.00067416,0.000 57565,0.00041697,-0.00245353,-0.01226150,0.00013347,0.00038375,0.00043 427,-0.00074127,0.00221778,0.00037478,-0.00073092,0.00350554,-0.360161 85,0.00013185,0.00339239,-0.01740103,-0.00094135,-0.00463732,0.3864710 7,0.00007234,-0.00005856,-0.00004649,0.00002620,0.00011774,0.00001025, 0.00000452,0.00001694,0.00002115,0.00003874,0.00001231,-0.00000658,-0. 00002587,-0.00000986,-0.00002758,0.00042043,0.00017420,-0.00000180,-0. 00010743,0.00011018,-0.00018429,-0.00010207,0.00004445,0.00018271,0.00 104641,-0.00962506,0.00439532,-0.00096105,0.00032547,0.00027459,0.0020 6414,-0.00096564,0.00102105,0.00395122,-0.00205727,-0.05486888,0.00202 563,0.01071655,0.00996049,-0.01035459,0.00060925,0.03591147,-0.0000582 6,0.00005605,-0.00003704,-0.00002776,-0.00012732,-0.00021862,0.0000063 9,-0.00000387,0.00000167,-0.00002053,-0.00000178,0.00004067,0.00001922 ,0.00000277,0.00003875,0.00023088,0.00008486,0.00026741,0.00000171,0.0 0002837,-0.00012509,-0.00008173,-0.00005723,-0.00001799,0.00009986,-0. 00416030,0.00471634,-0.00168184,0.00054054,0.00026810,0.00044279,-0.00 004511,-0.00017094,-0.02292746,0.01948538,0.00861201,-0.28524327,0.116 34848,0.06781117,0.00024828,-0.00055623,-0.00299543,0.30533895,-0.0000 3662,0.00003851,0.00000306,-0.00009119,-0.00011708,-0.00017270,-0.0000 0216,-0.00000008,-0.00001185,-0.00000182,-0.00000654,0.00002784,-0.000 00186,0.00001228,0.00001223,-0.00026207,0.00044011,0.00021111,-0.00001 740,-0.00004279,-0.00008356,0.00005302,-0.00000544,0.00003839,-0.00164 582,-0.00214905,0.00044497,-0.00035501,0.00038534,0.00022002,-0.000236 64,0.00048217,0.00012838,-0.02251229,0.01357790,0.00634325,0.12542020, -0.13837702,-0.03569508,0.00016420,0.00156204,-0.00008911,-0.12945599, 0.13589510,0.00021420,-0.00017274,-0.00014809,0.00037786,0.00054432,0. 00071379,0.00001352,0.00001666,0.00007921,0.00004048,0.00002765,-0.000 12121,0.00000495,-0.00005495,-0.00000650,0.00264775,-0.00126331,-0.001 33668,-0.00004529,-0.00007670,-0.00017416,0.00000664,0.00009787,-0.000 01142,0.00355124,0.00094944,0.01477065,-0.00223794,0.00082943,0.000089 14,-0.00023233,0.00013152,-0.00004049,0.00919022,-0.00551671,0.0052439 9,0.06765044,-0.03310886,-0.06733293,-0.00298216,0.00011271,-0.0092717 8,-0.07846104,0.03686320,0.05300644,0.00000006,0.00002243,0.00001408,- 0.00010950,-0.00004392,-0.00008657,0.00000544,0.00000703,-0.00000876,0 .00000638,-0.00000212,0.00001340,-0.00004175,0.00003071,0.00000441,-0. 00042568,0.00012732,0.00012047,-0.00004313,-0.00001069,-0.00004258,0.0 0011945,0.00012909,0.00005702,0.00095108,-0.00161429,-0.00343488,0.000 60585,0.00014038,-0.00010396,-0.00033107,0.00074966,0.00028645,0.00369 307,-0.03567358,0.00188792,-0.06927029,0.00284449,0.00581884,-0.002913 11,-0.00252653,0.00489682,0.00365276,0.02898144,0.00026146,0.06410043, -0.00000692,0.00001084,-0.00000527,-0.00005175,-0.00002558,-0.00009631 ,0.00000705,0.00000382,-0.00000340,-0.00000389,-0.00000002,0.00001648, -0.00002133,0.00001733,0.00001686,-0.00009476,0.00028493,0.00015075,-0 .00008305,-0.00004988,-0.00008715,0.00019708,0.00005039,0.00009001,0.0 0139479,0.00117473,-0.00048228,0.00009364,0.00028868,-0.00000566,-0.00 106870,0.00116364,0.00030155,0.00321072,-0.01833582,-0.00098830,-0.005 78661,-0.36675752,0.00193279,-0.00248624,0.00013990,0.00067841,-0.0021 3860,-0.01169546,0.00062046,0.00683858,0.39373004,-0.00009532,0.000071 36,0.00004203,-0.00023530,-0.00031609,-0.00041908,-0.00000878,-0.00000 342,-0.00003271,0.00000178,-0.00001171,0.00007919,0.00002333,0.0000182 7,0.00002108,-0.00129011,0.00029437,0.00087534,-0.00011368,0.00002926, -0.00001844,-0.00010161,-0.00014583,-0.00011213,-0.00303086,0.00084781 ,-0.00979962,0.00151429,-0.00010183,-0.00010769,0.00028146,-0.00041550 ,0.00025298,0.00191707,0.01025713,0.00919069,0.00569635,-0.00090598,-0 .05028180,0.00485546,0.00076127,0.01263036,0.00027003,-0.00824015,0.00 454003,-0.00968412,-0.00213896,0.03313979||-0.00000571,0.00000543,-0.0 0000771,-0.00000204,-0.00000745,-0.00001014,0.00000123,-0.00000016,0.0 0000368,0.00000003,-0.00000134,0.00000082,0.00000243,0.00000040,0.0000 0742,-0.00000660,0.00000897,0.00001040,-0.00000086,0.00000043,-0.00000 417,0.00000578,0.00000348,0.00000532,0.00000109,-0.00000235,-0.0000018 0,-0.00000423,-0.00000179,0.00000418,-0.00000437,-0.00000553,-0.000001 34,0.00000687,0.00000244,-0.00001079,0.00000337,-0.00000833,-0.0000123 3,0.00000113,0.00000160,0.00000756,0.00000138,0.00000230,0.00000427,0. 00000049,0.00000192,0.00000465|||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 14:22:09 2014.