Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1856. 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 09-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.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; ---------- e)fcqCheck ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07333 1.20434 -0.17618 C 1.38986 -0.00382 0.41413 C 1.06649 -1.20812 -0.18075 C -1.07247 -1.20445 -0.17601 C -1.38986 0.0039 0.41412 C -1.06734 1.20802 -0.18091 H 1.2788 2.12 0.346 H 1.569 -0.00628 1.47556 H -1.56903 0.00661 1.47554 H -1.09184 1.28006 -1.25244 H -1.27087 2.12734 0.33553 H 1.10169 1.2823 -1.24718 H 1.27167 -2.1276 0.33479 H 1.09092 -1.27955 -1.25237 H -1.10076 -1.28185 -1.2471 H -1.27959 -2.12026 0.3453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073325 1.204340 -0.176179 2 6 0 1.389858 -0.003817 0.414128 3 6 0 1.066492 -1.208116 -0.180748 4 6 0 -1.072469 -1.204453 -0.176011 5 6 0 -1.389861 0.003901 0.414117 6 6 0 -1.067342 1.208016 -0.180913 7 1 0 1.278802 2.120004 0.346000 8 1 0 1.569003 -0.006281 1.475559 9 1 0 -1.569032 0.006606 1.475542 10 1 0 -1.091838 1.280060 -1.252442 11 1 0 -1.270874 2.127341 0.335532 12 1 0 1.101687 1.282297 -1.247176 13 1 0 1.271673 -2.127601 0.334787 14 1 0 1.090916 -1.279552 -1.252368 15 1 0 -1.100765 -1.281849 -1.247098 16 1 0 -1.279588 -2.120256 0.345305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381412 0.000000 3 C 2.412470 1.381586 0.000000 4 C 3.225944 2.802293 2.138969 0.000000 5 C 2.802997 2.779730 2.802948 1.381705 0.000000 6 C 2.140675 2.803648 3.223498 2.412479 1.381294 7 H 1.073933 2.127813 3.376229 4.105239 3.406507 8 H 2.107021 1.076445 2.107196 3.337765 3.143507 9 H 3.338383 3.143523 3.341382 2.107336 1.076445 10 H 2.419092 3.253400 3.463803 2.707745 2.120099 11 H 2.570808 3.409913 4.105496 3.376668 2.128222 12 H 1.074205 2.120628 2.709365 3.472502 3.256071 13 H 3.376723 2.128549 1.073932 2.570627 3.410771 14 H 2.707067 2.119924 1.074276 2.417524 3.252488 15 H 3.471983 3.255187 2.416514 1.074253 2.120463 16 H 4.106225 3.407344 2.571541 1.073947 2.128130 6 7 8 9 10 6 C 0.000000 7 H 2.571721 0.000000 8 H 3.341965 2.425120 0.000000 9 H 2.106876 3.721891 3.138061 0.000000 10 H 1.074228 2.980009 4.022031 3.048164 0.000000 11 H 1.073917 2.549708 3.730537 2.426116 1.808757 12 H 2.418081 1.808683 3.048294 4.021607 2.193532 13 H 4.106492 4.247625 2.426883 3.731724 4.440454 14 H 3.463248 3.761258 3.048175 4.021320 3.363930 15 H 2.708744 4.446673 4.020894 3.048305 2.561930 16 H 3.376292 4.952288 3.723014 2.425851 3.761674 11 12 13 14 15 11 H 0.000000 12 H 2.974577 0.000000 13 H 4.956720 3.762832 0.000000 14 H 4.439189 2.561876 1.808569 0.000000 15 H 3.762476 3.380182 2.974243 2.191688 0.000000 16 H 4.247616 4.447901 2.551294 2.979703 1.808494 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 1.073325 -1.204340 0.176179 2 6 0 1.389858 0.003817 -0.414128 3 6 0 1.066492 1.208116 0.180748 4 6 0 -1.072469 1.204453 0.176011 5 6 0 -1.389861 -0.003901 -0.414117 6 6 0 -1.067342 -1.208016 0.180913 7 1 0 1.278802 -2.120004 -0.346000 8 1 0 1.569003 0.006281 -1.475558 9 1 0 -1.569032 -0.006606 -1.475542 10 1 0 -1.091838 -1.280060 1.252442 11 1 0 -1.270874 -2.127341 -0.335532 12 1 0 1.101687 -1.282297 1.247176 13 1 0 1.271673 2.127601 -0.334787 14 1 0 1.090916 1.279552 1.252368 15 1 0 -1.100765 1.281849 1.247098 16 1 0 -1.279588 2.120256 -0.345305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353962 3.7585232 2.3803985 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 228.8318996120 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= 7.50D-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=4724547. 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) = -231.602800603 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0017 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=4700475. 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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-09 2.46D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-11 2.73D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.88D-12 9.15D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-13 1.69D-07. InvSVY: IOpt=1 It= 1 EMax= 2.41D-16 Solved reduced A of dimension 31 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= 1.63D+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=4700843. 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= 4.62D-02 9.30D-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= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-12 4.63D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03905 -0.94465 -0.87846 Alpha occ. eigenvalues -- -0.77583 -0.72503 -0.66473 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56346 -0.54059 -0.52311 -0.50434 -0.48502 Alpha occ. eigenvalues -- -0.47676 -0.31344 -0.29205 Alpha virt. eigenvalues -- 0.14561 0.17074 0.26434 0.28746 0.30575 Alpha virt. eigenvalues -- 0.31833 0.34062 0.35698 0.37651 0.38692 Alpha virt. eigenvalues -- 0.38931 0.42537 0.43032 0.48111 0.53546 Alpha virt. eigenvalues -- 0.59319 0.63291 0.84118 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96908 0.98629 1.00487 1.01015 1.07034 Alpha virt. eigenvalues -- 1.08298 1.09463 1.12971 1.16198 1.18657 Alpha virt. eigenvalues -- 1.25674 1.25812 1.31744 1.32579 1.32656 Alpha virt. eigenvalues -- 1.36838 1.37302 1.37363 1.40839 1.41334 Alpha virt. eigenvalues -- 1.43866 1.46706 1.47402 1.61235 1.78567 Alpha virt. eigenvalues -- 1.84891 1.86672 1.97377 2.11131 2.63393 Alpha virt. eigenvalues -- 2.69618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342226 0.439687 -0.105946 -0.020051 -0.032962 0.080620 2 C 0.439687 5.282057 0.438746 -0.033059 -0.085999 -0.032939 3 C -0.105946 0.438746 5.342262 0.081751 -0.033037 -0.020058 4 C -0.020051 -0.033059 0.081751 5.342466 0.438775 -0.105943 5 C -0.032962 -0.085999 -0.033037 0.438775 5.282057 0.439657 6 C 0.080620 -0.032939 -0.020058 -0.105943 0.439657 5.342020 7 H 0.392450 -0.044311 0.003254 0.000121 0.000422 -0.009467 8 H -0.043367 0.407766 -0.043380 0.000460 -0.000302 0.000480 9 H 0.000465 -0.000302 0.000475 -0.043353 0.407766 -0.043395 10 H -0.016227 -0.000083 0.000334 0.000924 -0.054307 0.395263 11 H -0.009522 0.000420 0.000121 0.003248 -0.044220 0.392430 12 H 0.395233 -0.054183 0.000907 0.000324 -0.000084 -0.016216 13 H 0.003247 -0.044152 0.392403 -0.009583 0.000419 0.000122 14 H 0.000933 -0.054356 0.395218 -0.016361 -0.000074 0.000339 15 H 0.000330 -0.000075 -0.016350 0.395188 -0.054230 0.000916 16 H 0.000121 0.000421 -0.009527 0.392424 -0.044245 0.003253 7 8 9 10 11 12 1 C 0.392450 -0.043367 0.000465 -0.016227 -0.009522 0.395233 2 C -0.044311 0.407766 -0.000302 -0.000083 0.000420 -0.054183 3 C 0.003254 -0.043380 0.000475 0.000334 0.000121 0.000907 4 C 0.000121 0.000460 -0.043353 0.000924 0.003248 0.000324 5 C 0.000422 -0.000302 0.407766 -0.054307 -0.044220 -0.000084 6 C -0.009467 0.000480 -0.043395 0.395263 0.392430 -0.016216 7 H 0.468469 -0.002370 -0.000006 0.000229 -0.000081 -0.023484 8 H -0.002370 0.469481 0.000041 -0.000006 -0.000007 0.002362 9 H -0.000006 0.000041 0.469481 0.002369 -0.002359 -0.000006 10 H 0.000229 -0.000006 0.002369 0.477316 -0.023466 -0.001573 11 H -0.000081 -0.000007 -0.002359 -0.023466 0.468305 0.000221 12 H -0.023484 0.002362 -0.000006 -0.001573 0.000221 0.477104 13 H -0.000059 -0.002355 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002371 -0.000006 -0.000070 -0.000004 0.001739 15 H -0.000004 -0.000006 0.002365 0.001739 -0.000029 -0.000069 16 H -0.000001 -0.000006 -0.002367 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000933 0.000330 0.000121 2 C -0.044152 -0.054356 -0.000075 0.000421 3 C 0.392403 0.395218 -0.016350 -0.009527 4 C -0.009583 -0.016361 0.395188 0.392424 5 C 0.000419 -0.000074 -0.054230 -0.044245 6 C 0.000122 0.000339 0.000916 0.003253 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002355 0.002371 -0.000006 -0.000006 9 H -0.000007 -0.000006 0.002365 -0.002367 10 H -0.000004 -0.000070 0.001739 -0.000028 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001739 -0.000069 -0.000004 13 H 0.468332 -0.023467 0.000225 -0.000081 14 H -0.023467 0.477525 -0.001584 0.000233 15 H 0.000225 -0.001584 0.477310 -0.023485 16 H -0.000081 0.000233 -0.023485 0.468498 Mulliken charges: 1 1 C -0.427237 2 C -0.219636 3 C -0.427173 4 C -0.427330 5 C -0.219637 6 C -0.427082 7 H 0.214866 8 H 0.208839 9 H 0.208839 10 H 0.217592 11 H 0.215004 12 H 0.217757 13 H 0.214991 14 H 0.217594 15 H 0.217761 16 H 0.214853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010797 3 C 0.005412 4 C 0.005283 5 C -0.010798 6 C 0.005514 APT charges: 1 1 C 0.063522 2 C -0.168618 3 C 0.064887 4 C 0.064041 5 C -0.168616 6 C 0.064367 7 H 0.004875 8 H 0.022982 9 H 0.022981 10 H 0.003770 11 H 0.005128 12 H 0.003981 13 H 0.004836 14 H 0.003538 15 H 0.003748 16 H 0.004579 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072377 2 C -0.145636 3 C 0.073260 4 C 0.072368 5 C -0.145635 6 C 0.073265 Electronic spatial extent (au): = 587.7810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.1579 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8208 YY= -35.7188 ZZ= -36.1388 XY= -0.0149 XZ= 0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9280 YY= 3.1740 ZZ= 2.7540 XY= -0.0149 XZ= 0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0074 ZZZ= 1.4145 XYY= 0.0002 XXY= 0.0146 XXZ= -2.2612 XZZ= -0.0001 YZZ= -0.0077 YYZ= -1.4189 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1611 YYYY= -307.7479 ZZZZ= -89.1465 XXXY= -0.1064 XXXZ= 0.0006 YYYX= 0.0186 YYYZ= 0.0026 ZZZX= 0.0000 ZZZY= -0.0040 XXYY= -116.5185 XXZZ= -75.9625 YYZZ= -68.2178 XXYZ= -0.0101 YYXZ= 0.0001 ZZXY= -0.0404 N-N= 2.288318996120D+02 E-N=-9.960094971849D+02 KE= 2.312128469465D+02 Exact polarizability: 63.749 -0.041 74.232 0.000 -0.020 50.333 Approx polarizability: 59.549 -0.048 74.148 0.000 -0.031 47.592 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 --- -840.3106 -3.9293 -0.0007 -0.0007 -0.0005 6.8092 Low frequencies --- 7.5626 155.2626 382.1990 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2362358 1.1508972 0.3257024 Diagonal vibrational hyperpolarizability: 0.0050755 0.2029671 -0.5642312 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 -- -840.3106 155.2617 382.1990 Red. masses -- 8.4334 2.2246 5.4037 Frc consts -- 3.5086 0.0316 0.4651 IR Inten -- 1.6010 0.0000 0.0602 Raman Activ -- 27.0472 0.1934 42.1160 Depolar (P) -- 0.7498 0.7500 0.1867 Depolar (U) -- 0.8570 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.3502 442.2523 459.5281 Red. masses -- 4.5459 2.1416 2.1534 Frc consts -- 0.4186 0.2468 0.2679 IR Inten -- 0.0008 12.2300 0.0041 Raman Activ -- 21.0997 18.1379 1.7765 Depolar (P) -- 0.7500 0.7500 0.1213 Depolar (U) -- 0.8571 0.8571 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 -0.01 -0.09 -0.07 -0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.20 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.01 0.09 0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.13 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.01 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.21 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 12 1 -0.22 0.16 -0.04 -0.24 -0.07 -0.09 -0.18 -0.20 -0.06 13 1 0.23 0.16 0.03 -0.04 0.00 -0.09 0.03 -0.02 -0.13 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 15 1 0.21 -0.16 -0.04 -0.24 -0.06 0.09 0.18 0.21 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 7 8 9 A A A Frequencies -- 459.9292 494.3524 858.6774 Red. masses -- 1.7178 1.8147 1.4363 Frc consts -- 0.2141 0.2613 0.6240 IR Inten -- 2.7322 0.0419 0.1652 Raman Activ -- 0.6774 8.2127 5.1539 Depolar (P) -- 0.7497 0.1990 0.7304 Depolar (U) -- 0.8569 0.3320 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.05 0.09 0.02 0.00 0.03 0.02 2 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.01 0.09 -0.03 -0.05 -0.08 0.02 0.00 -0.04 0.01 4 6 0.02 -0.09 0.03 0.05 -0.09 0.02 0.00 -0.04 0.01 5 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.02 0.09 0.03 0.05 0.08 0.02 0.00 0.03 0.02 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.37 0.03 -0.13 8 1 -0.13 0.00 0.10 0.32 0.00 -0.04 -0.23 0.00 -0.07 9 1 -0.14 0.00 -0.10 -0.32 0.00 -0.04 0.23 0.00 -0.07 10 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.23 -0.08 0.01 11 1 -0.03 -0.04 0.27 -0.01 -0.03 0.25 0.36 0.03 -0.13 12 1 0.09 -0.36 -0.05 -0.12 0.32 0.04 0.23 -0.08 0.01 13 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.39 -0.03 -0.12 14 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.19 0.07 0.00 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.19 0.07 0.00 16 1 -0.03 0.04 0.27 -0.01 0.03 0.25 0.39 -0.03 -0.12 10 11 12 A A A Frequencies -- 865.0443 872.4367 886.4414 Red. masses -- 1.2632 1.4570 1.0872 Frc consts -- 0.5569 0.6534 0.5034 IR Inten -- 15.4118 71.5411 7.8781 Raman Activ -- 1.1079 6.2342 0.6716 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.02 0.00 3 6 0.04 0.03 0.03 -0.02 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.04 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 -0.01 -0.06 0.00 0.13 0.00 0.00 0.00 -0.02 0.00 6 6 0.04 0.03 -0.03 -0.02 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.27 -0.06 0.05 -0.40 -0.02 -0.04 -0.37 0.07 -0.19 8 1 0.01 -0.06 0.00 -0.39 -0.01 -0.09 0.00 -0.09 0.00 9 1 0.03 -0.06 -0.01 -0.38 -0.01 0.09 0.00 -0.09 0.00 10 1 0.36 0.12 -0.03 0.15 0.02 -0.02 -0.18 -0.18 0.02 11 1 0.32 -0.06 0.04 -0.36 0.01 0.04 0.38 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.10 -0.01 0.02 0.17 -0.18 0.01 13 1 0.28 -0.06 -0.05 -0.36 0.01 -0.04 0.38 0.07 0.20 14 1 0.38 0.13 0.03 0.14 0.02 0.02 -0.18 -0.18 -0.02 15 1 -0.39 0.13 0.03 0.10 -0.01 -0.01 0.17 -0.18 -0.01 16 1 -0.24 -0.06 -0.06 -0.40 -0.02 0.04 -0.37 0.07 0.19 13 14 15 A A A Frequencies -- 981.3041 1085.1973 1106.0051 Red. masses -- 1.2297 1.0422 1.8284 Frc consts -- 0.6977 0.7231 1.3177 IR Inten -- 0.0002 0.0003 2.6120 Raman Activ -- 0.7597 3.8126 7.1259 Depolar (P) -- 0.7495 0.7500 0.0489 Depolar (U) -- 0.8568 0.8571 0.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.16 0.14 0.18 -0.21 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.15 -0.18 -0.21 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.16 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2815 1131.1667 1160.6996 Red. masses -- 1.0767 1.9140 1.2579 Frc consts -- 0.7947 1.4429 0.9985 IR Inten -- 0.2093 26.3695 0.1513 Raman Activ -- 0.0004 0.1118 19.2437 Depolar (P) -- 0.2774 0.7500 0.3196 Depolar (U) -- 0.4344 0.8571 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.16 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.18 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.16 0.05 -0.31 0.26 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.09 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.16 0.05 -0.31 -0.26 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.18 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.09 0.01 -0.24 0.03 -0.01 16 1 0.19 0.16 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6473 1187.9696 1198.1375 Red. masses -- 1.2202 1.2201 1.2365 Frc consts -- 0.9718 1.0145 1.0458 IR Inten -- 31.7100 0.0000 0.0146 Raman Activ -- 3.0005 5.4842 6.9294 Depolar (P) -- 0.7500 0.1477 0.7500 Depolar (U) -- 0.8571 0.2573 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.37 -0.02 0.00 11 1 -0.35 0.07 0.02 0.04 -0.06 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.02 0.37 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.04 0.06 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.35 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.02 -0.35 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.06 0.02 -0.33 -0.05 0.03 22 23 24 A A A Frequencies -- 1218.4132 1396.1944 1403.0022 Red. masses -- 1.2713 1.4491 2.0904 Frc consts -- 1.1120 1.6643 2.4243 IR Inten -- 20.3553 3.4933 2.0987 Raman Activ -- 3.2194 7.0379 2.6238 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.03 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.03 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.16 0.07 -0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 -0.02 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 -0.02 0.18 10 1 -0.44 0.06 0.01 0.22 -0.18 0.05 -0.07 0.42 -0.07 11 1 -0.13 -0.05 0.09 0.12 -0.09 0.06 0.15 -0.07 0.04 12 1 -0.44 -0.06 -0.01 -0.23 -0.21 0.05 -0.05 -0.40 0.06 13 1 -0.14 -0.05 -0.10 0.12 -0.09 -0.06 0.15 -0.07 -0.03 14 1 -0.46 0.06 -0.01 0.23 -0.18 -0.05 -0.07 0.42 0.07 15 1 -0.46 -0.06 0.01 -0.23 -0.21 -0.05 -0.05 -0.41 -0.06 16 1 -0.14 0.05 0.10 -0.11 -0.08 -0.06 0.16 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5793 1423.2345 1582.9628 Red. masses -- 1.8738 1.3476 1.3358 Frc consts -- 2.2185 1.6083 1.9721 IR Inten -- 0.1044 0.0002 10.4199 Raman Activ -- 9.9358 8.8448 0.0176 Depolar (P) -- 0.0505 0.7486 0.7364 Depolar (U) -- 0.0962 0.8562 0.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.09 -0.02 -0.04 0.05 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.09 0.02 0.04 0.05 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.01 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.05 0.01 -0.05 0.07 -0.08 -0.19 0.24 8 1 -0.01 -0.03 0.17 0.00 0.62 0.01 0.00 -0.49 0.00 9 1 0.01 0.02 0.17 0.00 -0.62 0.01 0.00 -0.49 0.00 10 1 -0.20 0.38 -0.06 -0.03 0.21 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.02 0.05 -0.06 0.09 -0.19 0.24 12 1 0.20 0.40 -0.06 -0.02 -0.18 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.02 -0.05 -0.06 0.09 -0.19 -0.24 14 1 0.20 -0.38 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.40 -0.06 0.02 0.18 0.05 0.01 -0.15 0.03 16 1 0.11 0.08 0.05 -0.01 0.05 0.07 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7244 1671.4095 1686.9011 Red. masses -- 1.1984 1.2692 1.4972 Frc consts -- 1.8070 2.0890 2.5103 IR Inten -- 0.0002 0.5772 0.2762 Raman Activ -- 9.3385 3.5369 23.0960 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.06 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.01 0.08 0.03 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.03 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.06 -0.02 7 1 -0.03 -0.20 0.30 0.03 0.16 -0.33 0.06 -0.05 0.21 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 0.04 0.26 0.03 -0.04 -0.32 -0.06 -0.08 -0.28 -0.04 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.33 -0.06 -0.05 0.21 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.08 -0.27 -0.04 13 1 0.03 -0.19 -0.31 0.03 -0.16 -0.33 -0.06 -0.10 -0.33 14 1 -0.05 -0.26 0.03 -0.04 -0.32 0.06 -0.10 -0.39 0.06 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.10 -0.39 0.06 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.10 -0.32 31 32 33 A A A Frequencies -- 1687.1357 1747.3254 3301.5732 Red. masses -- 1.2461 2.8523 1.0722 Frc consts -- 2.0897 5.1308 6.8861 IR Inten -- 8.2289 0.0000 0.7254 Raman Activ -- 10.8679 22.2365 21.4430 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 0.02 0.01 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.05 3 6 -0.01 0.05 0.03 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.05 0.03 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.01 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.05 6 6 0.00 -0.07 0.04 0.02 -0.12 0.04 0.00 0.02 0.00 7 1 0.00 0.17 -0.37 0.01 0.00 0.20 -0.04 0.19 0.12 8 1 0.00 -0.04 -0.04 0.00 0.38 0.00 0.10 0.00 -0.55 9 1 0.00 -0.04 -0.04 0.00 -0.38 0.00 0.10 0.00 0.55 10 1 0.08 0.37 0.07 0.01 0.30 0.07 0.00 -0.01 0.15 11 1 0.00 0.16 -0.37 0.01 0.00 -0.20 -0.04 -0.19 -0.11 12 1 -0.08 0.37 0.07 0.02 -0.30 -0.08 0.00 0.01 -0.15 13 1 0.02 -0.14 -0.29 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.05 -0.27 0.05 -0.01 -0.30 0.07 0.00 -0.01 -0.20 15 1 0.05 -0.27 0.05 -0.02 0.30 -0.08 0.00 0.01 0.20 16 1 -0.02 -0.14 -0.29 -0.01 0.00 0.20 -0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8779 3306.7028 3308.7954 Red. masses -- 1.0591 1.0819 1.0740 Frc consts -- 6.8070 6.9698 6.9278 IR Inten -- 0.0545 27.3061 30.6999 Raman Activ -- 26.9090 78.5199 1.6950 Depolar (P) -- 0.7499 0.6903 0.7500 Depolar (U) -- 0.8571 0.8168 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.06 0.27 0.16 0.03 -0.15 -0.09 -0.04 0.18 0.11 8 1 0.01 0.00 -0.05 -0.11 0.00 0.64 -0.07 0.00 0.39 9 1 0.01 0.00 0.04 0.11 0.00 0.65 -0.07 0.00 -0.38 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.37 11 1 -0.05 -0.27 -0.16 -0.03 -0.15 -0.09 -0.04 -0.19 -0.11 12 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 0.02 -0.36 13 1 0.05 0.25 -0.15 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.34 16 1 0.05 -0.25 0.15 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5119 3324.5982 3379.7965 Red. masses -- 1.0557 1.0641 1.1151 Frc consts -- 6.8456 6.9297 7.5046 IR Inten -- 30.9825 1.2179 0.0043 Raman Activ -- 0.4541 360.7091 23.3473 Depolar (P) -- 0.4035 0.0781 0.7499 Depolar (U) -- 0.5750 0.1449 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 0.03 0.04 7 1 -0.06 0.28 0.17 0.06 -0.27 -0.16 -0.07 0.32 0.18 8 1 0.00 0.00 0.00 0.04 0.00 -0.21 0.00 0.00 -0.01 9 1 0.00 0.00 -0.01 -0.04 0.00 -0.21 0.00 0.00 0.01 10 1 0.00 0.02 -0.35 0.00 -0.02 0.37 0.00 0.02 -0.29 11 1 0.06 0.28 0.17 -0.06 -0.27 -0.16 -0.07 -0.32 -0.18 12 1 0.00 0.02 -0.36 0.00 -0.02 0.37 0.00 -0.03 0.29 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 0.07 0.35 -0.20 14 1 0.00 0.02 0.37 0.00 0.02 0.35 0.00 -0.03 -0.31 15 1 0.00 0.02 0.37 0.00 0.02 0.35 -0.01 0.03 0.32 16 1 -0.06 0.29 -0.18 -0.05 0.26 -0.15 0.07 -0.35 0.20 40 41 42 A A A Frequencies -- 3383.8794 3396.8659 3403.6741 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5603 12.6455 39.9208 Raman Activ -- 35.9956 92.1528 97.7788 Depolar (P) -- 0.7500 0.7498 0.6056 Depolar (U) -- 0.8571 0.8570 0.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.00 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.34 -0.19 -0.07 0.30 0.17 0.07 -0.31 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.31 0.00 -0.03 0.33 0.00 0.03 -0.35 11 1 0.07 0.34 0.19 0.07 0.31 0.17 -0.06 -0.31 -0.17 12 1 0.00 0.03 -0.32 0.00 -0.03 0.33 0.00 0.03 -0.35 13 1 0.06 0.31 -0.17 0.07 0.32 -0.18 0.06 0.29 -0.16 14 1 0.00 -0.02 -0.29 0.00 -0.03 -0.35 0.00 -0.03 -0.33 15 1 0.00 0.03 0.29 0.00 -0.03 -0.35 0.00 -0.03 -0.33 16 1 0.06 -0.31 0.17 -0.07 0.32 -0.18 -0.06 0.29 -0.16 ------------------- - 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 -- 397.92360 480.17296 758.16767 X 1.00000 -0.00107 0.00000 Y 0.00107 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18038 0.11424 Rotational constants (GHZ): 4.53540 3.75852 2.38040 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.5 (Joules/Mol) 95.30103 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.39 549.90 568.82 636.30 661.16 (Kelvin) 661.73 711.26 1235.44 1244.60 1255.24 1275.39 1411.88 1561.35 1591.29 1610.39 1627.49 1669.99 1672.79 1709.22 1723.85 1753.02 2008.81 2018.60 2039.58 2047.71 2277.53 2301.64 2404.78 2427.07 2427.41 2514.01 4750.22 4752.10 4757.60 4760.61 4773.15 4783.35 4862.77 4868.64 4887.33 4897.12 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.557 74.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.596 8.937 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.767 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257918D-56 -56.588518 -130.299878 Total V=0 0.185156D+14 13.267538 30.549634 Vib (Bot) 0.647675D-69 -69.188643 -159.312738 Vib (Bot) 1 0.130397D+01 0.115267 0.265411 Vib (Bot) 2 0.472338D+00 -0.325747 -0.750060 Vib (Bot) 3 0.452361D+00 -0.344515 -0.793275 Vib (Bot) 4 0.390186D+00 -0.408728 -0.941130 Vib (Bot) 5 0.370281D+00 -0.431469 -0.993494 Vib (Bot) 6 0.369835D+00 -0.431992 -0.994698 Vib (Bot) 7 0.334124D+00 -0.476092 -1.096243 Vib (V=0) 0.464957D+01 0.667412 1.536774 Vib (V=0) 1 0.189654D+01 0.277962 0.640032 Vib (V=0) 2 0.118783D+01 0.074752 0.172124 Vib (V=0) 3 0.117426D+01 0.069765 0.160640 Vib (V=0) 4 0.113423D+01 0.054700 0.125952 Vib (V=0) 5 0.112218D+01 0.050062 0.115273 Vib (V=0) 6 0.112191D+01 0.049960 0.115037 Vib (V=0) 7 0.110136D+01 0.041931 0.096550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136247D+06 5.134328 11.822227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140886 -0.000045358 0.000250751 2 6 0.000146351 0.000177157 -0.000196521 3 6 -0.000174361 -0.000093106 0.000053393 4 6 0.000194117 -0.000096428 0.000064626 5 6 -0.000145984 0.000145139 -0.000196353 6 6 -0.000162281 -0.000046567 0.000237660 7 1 0.000118178 0.000025125 -0.000072040 8 1 -0.000159469 -0.000010557 -0.000057103 9 1 0.000160554 -0.000010708 -0.000056889 10 1 0.000068586 -0.000012884 -0.000004179 11 1 -0.000094205 0.000001505 -0.000027288 12 1 -0.000088875 -0.000062421 -0.000005524 13 1 0.000035303 0.000013059 0.000016237 14 1 0.000032696 -0.000011987 0.000011890 15 1 -0.000011924 0.000038957 0.000010990 16 1 -0.000059570 -0.000010925 -0.000029651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250751 RMS 0.000106909 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 --- -0.29504 0.00200 0.01296 0.01327 0.01570 Eigenvalues --- 0.01644 0.02294 0.02724 0.03243 0.03724 Eigenvalues --- 0.04339 0.04492 0.04590 0.05867 0.06305 Eigenvalues --- 0.08687 0.08963 0.09425 0.10098 0.10700 Eigenvalues --- 0.12070 0.17013 0.17221 0.18884 0.19084 Eigenvalues --- 0.19177 0.25786 0.26409 0.32068 0.34737 Eigenvalues --- 0.46093 0.54448 0.68650 0.70913 0.88234 Eigenvalues --- 1.02242 1.02862 1.04594 1.12869 1.25059 Eigenvalues --- 1.26041 1.39701 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: X3 X4 X6 X1 Y2 1 0.48052 -0.48042 0.48006 -0.47997 -0.13603 Y5 Y4 Y1 Y3 Y6 1 -0.13603 0.06910 0.06876 0.06715 0.06680 Angle between quadratic step and forces= 77.72 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000039 -0.000004 0.000004 0.000001 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.02829 0.00014 0.00000 0.00024 0.00022 2.02852 Y1 2.27587 -0.00005 0.00000 -0.00090 -0.00085 2.27503 Z1 -0.33293 0.00025 0.00000 -0.00393 -0.00394 -0.33687 X2 2.62645 0.00015 0.00000 -0.00012 -0.00012 2.62633 Y2 -0.00721 0.00018 0.00000 0.00156 0.00162 -0.00559 Z2 0.78259 -0.00020 0.00000 -0.00046 -0.00047 0.78212 X3 2.01538 -0.00017 0.00000 0.00007 0.00009 2.01547 Y3 -2.28301 -0.00009 0.00000 -0.00150 -0.00145 -2.28446 Z3 -0.34156 0.00005 0.00000 0.00436 0.00436 -0.33721 X4 -2.02667 0.00019 0.00000 0.00077 0.00079 -2.02588 Y4 -2.27609 -0.00010 0.00000 0.00084 0.00086 -2.27522 Z4 -0.33261 0.00006 0.00000 -0.00460 -0.00460 -0.33721 X5 -2.62646 -0.00015 0.00000 0.00012 0.00012 -2.62633 Y5 0.00737 0.00015 0.00000 -0.00099 -0.00097 0.00640 Z5 0.78257 -0.00020 0.00000 -0.00044 -0.00044 0.78213 X6 -2.01698 -0.00016 0.00000 -0.00110 -0.00112 -2.01810 Y6 2.28282 -0.00005 0.00000 0.00142 0.00144 2.28426 Z6 -0.34188 0.00024 0.00000 0.00502 0.00501 -0.33686 X7 2.41659 0.00012 0.00000 0.00441 0.00437 2.42096 Y7 4.00623 0.00003 0.00000 0.00180 0.00186 4.00809 Z7 0.65385 -0.00007 0.00000 -0.01043 -0.01044 0.64341 X8 2.96499 -0.00016 0.00000 -0.00367 -0.00367 2.96131 Y8 -0.01187 -0.00001 0.00000 0.00502 0.00508 -0.00679 Z8 2.78840 -0.00006 0.00000 0.00000 -0.00001 2.78840 X9 -2.96504 0.00016 0.00000 0.00371 0.00371 -2.96133 Y9 0.01248 -0.00001 0.00000 -0.00577 -0.00575 0.00673 Z9 2.78837 -0.00006 0.00000 0.00004 0.00004 2.78841 X10 -2.06327 0.00007 0.00000 -0.00239 -0.00241 -2.06568 Y10 2.41896 -0.00001 0.00000 0.00664 0.00666 2.42563 Z10 -2.36677 0.00000 0.00000 0.00537 0.00537 -2.36141 X11 -2.40160 -0.00009 0.00000 -0.00099 -0.00102 -2.40263 Y11 4.02009 0.00000 0.00000 -0.00102 -0.00100 4.01909 Z11 0.63406 -0.00003 0.00000 0.00934 0.00934 0.64340 X12 2.08189 -0.00009 0.00000 -0.00512 -0.00514 2.07675 Y12 2.42319 -0.00006 0.00000 -0.00707 -0.00702 2.41617 Z12 -2.35682 -0.00001 0.00000 -0.00459 -0.00460 -2.36142 X13 2.40311 0.00004 0.00000 -0.00056 -0.00053 2.40258 Y13 -4.02058 0.00001 0.00000 0.00156 0.00162 -4.01896 Z13 0.63266 0.00002 0.00000 0.01022 0.01022 0.64287 X14 2.06153 0.00003 0.00000 0.00447 0.00449 2.06602 Y14 -2.41800 -0.00001 0.00000 -0.00740 -0.00735 -2.42535 Z14 -2.36663 0.00001 0.00000 0.00490 0.00489 -2.36174 X15 -2.08014 -0.00001 0.00000 0.00306 0.00308 -2.07707 Y15 -2.42234 0.00004 0.00000 0.00646 0.00648 -2.41587 Z15 -2.35667 0.00001 0.00000 -0.00506 -0.00506 -2.36174 X16 -2.41807 -0.00006 0.00000 -0.00289 -0.00286 -2.42093 Y16 -4.00670 -0.00001 0.00000 -0.00127 -0.00125 -4.00795 Z16 0.65253 -0.00003 0.00000 -0.00968 -0.00968 0.64285 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.010438 0.001800 NO RMS Displacement 0.004474 0.001200 NO Predicted change in Energy=-2.997399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C6H10|WD812|09-Nov-2014| 0||# freq hf/3-21g geom=connectivity||e)fcqCheck||0,1|C,1.07332535,1.2 0433989,-0.17617925|C,1.38985784,-0.00381676,0.41412827|C,1.06649157,- 1.20811588,-0.18074833|C,-1.07246942,-1.20445276,-0.17601098|C,-1.3898 6099,0.00390116,0.41411676|C,-1.06734157,1.2080162,-0.18091323|H,1.278 802,2.12000376,0.34600048|H,1.56900273,-0.00628114,1.4755585|H,-1.5690 3209,0.00660561,1.47554225|H,-1.09183764,1.2800603,-1.25244226|H,-1.27 087438,2.12734069,0.33553199|H,1.1016866,1.28229654,-1.24717588|H,1.27 167318,-2.12760083,0.33478717|H,1.09091581,-1.27955174,-1.25236809|H,- 1.10076461,-1.28184876,-1.24709836|H,-1.27958818,-2.12025551,0.3453047 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Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 18:31:22 2014.