Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4916. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\Frequency\anti2_freq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54392 -0.16961 -0.52718 C -0.54407 0.17064 0.52726 H 0.64887 -1.24672 -0.60197 H 0.21032 0.19747 -1.49283 H -0.21018 -0.19563 1.49311 H -0.64977 1.24773 0.60134 C -1.87011 -0.45399 0.16944 C -2.95649 0.21832 -0.14682 H -1.88985 -1.53076 0.16678 H -3.8729 -0.276 -0.40752 H -2.97563 1.29277 -0.15529 C 1.87033 0.45391 -0.16893 C 2.95646 -0.21929 0.14632 H 1.89071 1.53068 -0.16525 H 3.87319 0.27431 0.40727 H 2.97502 -1.29376 0.15379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543918 -0.169613 -0.527177 2 6 0 -0.544071 0.170643 0.527264 3 1 0 0.648870 -1.246723 -0.601970 4 1 0 0.210318 0.197473 -1.492827 5 1 0 -0.210184 -0.195626 1.493108 6 1 0 -0.649769 1.247726 0.601337 7 6 0 -1.870106 -0.453987 0.169440 8 6 0 -2.956491 0.218321 -0.146823 9 1 0 -1.889847 -1.530761 0.166780 10 1 0 -3.872901 -0.275997 -0.407517 11 1 0 -2.975629 1.292773 -0.155290 12 6 0 1.870330 0.453909 -0.168933 13 6 0 2.956459 -0.219288 0.146324 14 1 0 1.890706 1.530675 -0.165249 15 1 0 3.873189 0.274305 0.407266 16 1 0 2.975023 -1.293757 0.153790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552849 0.000000 3 H 1.084793 2.169609 0.000000 4 H 1.085597 2.156523 1.752614 0.000000 5 H 2.156594 1.085582 2.496424 3.040914 0.000000 6 H 2.169627 1.084789 3.058870 2.495657 1.752642 7 C 2.528568 1.508830 2.751135 2.741477 2.138735 8 C 3.542319 2.505282 3.918181 3.441052 3.225357 9 H 2.873589 2.199054 2.667722 3.186186 2.522499 10 H 4.419720 3.486318 4.628880 4.251441 4.127267 11 H 3.829371 2.763608 4.448096 3.624768 3.546863 12 C 1.508803 2.528688 2.138138 2.138713 2.740951 13 C 2.505279 3.542721 2.634489 3.225182 3.441223 14 H 2.199047 2.873569 3.073568 2.522617 3.184965 15 H 3.486301 4.420105 3.705174 4.127091 4.251332 16 H 2.763637 3.829879 2.446298 3.546647 3.625632 6 7 8 9 10 6 H 0.000000 7 C 2.138126 0.000000 8 C 2.634461 1.316151 0.000000 9 H 3.073536 1.076958 2.072526 0.000000 10 H 3.705145 2.091829 1.073368 2.415937 0.000000 11 H 2.446250 2.092559 1.074656 3.042202 1.824762 12 C 2.752156 3.863888 4.832617 4.265038 5.794341 13 C 3.919700 4.832323 5.936364 5.020663 6.852015 14 H 2.668656 4.265514 5.021746 4.875983 6.044992 15 H 4.630590 5.794170 6.852348 6.043896 7.808240 16 H 4.449556 4.917391 6.128589 4.870657 6.945859 11 12 13 14 15 11 H 0.000000 12 C 4.918048 0.000000 13 C 6.129190 1.316152 0.000000 14 H 4.872157 1.076965 2.072505 0.000000 15 H 6.946946 2.091819 1.073368 2.415880 0.000000 16 H 6.495839 2.092566 1.074655 3.042194 1.824766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543918 0.169613 -0.527177 2 6 0 0.544071 -0.170643 0.527264 3 1 0 -0.648870 1.246723 -0.601970 4 1 0 -0.210318 -0.197473 -1.492827 5 1 0 0.210184 0.195626 1.493108 6 1 0 0.649769 -1.247726 0.601337 7 6 0 1.870106 0.453987 0.169440 8 6 0 2.956491 -0.218321 -0.146823 9 1 0 1.889847 1.530761 0.166780 10 1 0 3.872901 0.275997 -0.407517 11 1 0 2.975629 -1.292773 -0.155290 12 6 0 -1.870330 -0.453909 -0.168933 13 6 0 -2.956459 0.219288 0.146324 14 1 0 -1.890706 -1.530675 -0.165249 15 1 0 -3.873189 -0.274305 0.407266 16 1 0 -2.975023 1.293757 0.153790 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9090494 1.3637700 1.3465374 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 213.0940686469 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= 9.19D-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) = -231.692535252 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= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.01D-09 2.86D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-10 4.98D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.54D-12 4.14D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-13 8.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.88D-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= 4.38D-02 5.01D-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= 1.54D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 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 -- -11.15787 -1.09911 -1.05403 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75260 -0.65914 -0.63806 -0.61331 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49668 -0.48254 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28203 0.28621 0.30479 Alpha virt. eigenvalues -- 0.32313 0.33424 0.34210 0.37388 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39232 0.43785 0.51323 0.53021 Alpha virt. eigenvalues -- 0.60385 0.60432 0.85538 0.90357 0.92874 Alpha virt. eigenvalues -- 0.94070 0.98692 1.00000 1.01560 1.01847 Alpha virt. eigenvalues -- 1.09460 1.10511 1.11893 1.12369 1.12460 Alpha virt. eigenvalues -- 1.19321 1.21504 1.27300 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36844 1.39494 1.39596 1.42244 Alpha virt. eigenvalues -- 1.43028 1.46177 1.62119 1.66282 1.72140 Alpha virt. eigenvalues -- 1.76265 1.81093 1.98567 2.16357 2.22782 Alpha virt. eigenvalues -- 2.52952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462985 0.234577 0.391659 0.382654 -0.049129 -0.043505 2 C 0.234577 5.462968 -0.043513 -0.049132 0.382660 0.391649 3 H 0.391659 -0.043513 0.499281 -0.022582 -0.001042 0.002814 4 H 0.382654 -0.049132 -0.022582 0.501008 0.003368 -0.001051 5 H -0.049129 0.382660 -0.001042 0.003368 0.500982 -0.022581 6 H -0.043505 0.391649 0.002814 -0.001051 -0.022581 0.499290 7 C -0.082179 0.273831 -0.000109 0.000962 -0.045512 -0.049621 8 C 0.000765 -0.080076 0.000183 0.000916 0.000948 0.001783 9 H -0.000140 -0.040153 0.001406 0.000208 -0.000553 0.002211 10 H -0.000070 0.002628 0.000000 -0.000010 -0.000059 0.000055 11 H 0.000056 -0.001947 0.000003 0.000061 0.000057 0.002262 12 C 0.273792 -0.082153 -0.049625 -0.045519 0.000959 -0.000100 13 C -0.080062 0.000762 0.001784 0.000946 0.000916 0.000182 14 H -0.040153 -0.000139 0.002211 -0.000552 0.000209 0.001403 15 H 0.002628 -0.000070 0.000055 -0.000059 -0.000010 0.000000 16 H -0.001946 0.000056 0.002261 0.000057 0.000061 0.000003 7 8 9 10 11 12 1 C -0.082179 0.000765 -0.000140 -0.000070 0.000056 0.273792 2 C 0.273831 -0.080076 -0.040153 0.002628 -0.001947 -0.082153 3 H -0.000109 0.000183 0.001406 0.000000 0.000003 -0.049625 4 H 0.000962 0.000916 0.000208 -0.000010 0.000061 -0.045519 5 H -0.045512 0.000948 -0.000553 -0.000059 0.000057 0.000959 6 H -0.049621 0.001783 0.002211 0.000055 0.002262 -0.000100 7 C 5.268826 0.544566 0.398243 -0.051155 -0.054801 0.004459 8 C 0.544566 5.195564 -0.040995 0.396019 0.399799 -0.000055 9 H 0.398243 -0.040995 0.459328 -0.002116 0.002310 -0.000032 10 H -0.051155 0.396019 -0.002116 0.466145 -0.021660 0.000001 11 H -0.054801 0.399799 0.002310 -0.021660 0.469515 -0.000001 12 C 0.004459 -0.000055 -0.000032 0.000001 -0.000001 5.268827 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544583 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398243 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051159 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054801 13 14 15 16 1 C -0.080062 -0.040153 0.002628 -0.001946 2 C 0.000762 -0.000139 -0.000070 0.000056 3 H 0.001784 0.002211 0.000055 0.002261 4 H 0.000946 -0.000552 -0.000059 0.000057 5 H 0.000916 0.000209 -0.000010 0.000061 6 H 0.000182 0.001403 0.000000 0.000003 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544583 0.398243 -0.051159 -0.054801 13 C 5.195545 -0.040997 0.396021 0.399798 14 H -0.040997 0.459337 -0.002117 0.002310 15 H 0.396021 -0.002117 0.466148 -0.021660 16 H 0.399798 0.002310 -0.021660 0.469513 Mulliken charges: 1 1 C -0.451932 2 C -0.451948 3 H 0.215212 4 H 0.228724 5 H 0.228725 6 H 0.215206 7 C -0.207423 8 C -0.419419 9 H 0.220283 10 H 0.210223 11 H 0.204347 12 C -0.207418 13 C -0.419424 14 H 0.220276 15 H 0.210222 16 H 0.204347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007996 2 C -0.008017 7 C 0.012860 8 C -0.004849 12 C 0.012858 13 C -0.004856 APT charges: 1 1 C 0.081295 2 C 0.081298 3 H -0.020742 4 H -0.018796 5 H -0.018764 6 H -0.020765 7 C 0.024164 8 C -0.143444 9 H 0.011278 10 H 0.029279 11 H 0.036956 12 C 0.024203 13 C -0.143461 14 H 0.011266 15 H 0.029275 16 H 0.036958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041758 2 C 0.041768 7 C 0.035442 8 C -0.077209 12 C 0.035469 13 C -0.077228 Electronic spatial extent (au): = 910.3133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8992 YY= -36.1952 ZZ= -42.0929 XY= -0.0360 XZ= -1.6268 YZ= 0.2410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1632 YY= 2.8672 ZZ= -3.0305 XY= -0.0360 XZ= -1.6268 YZ= 0.2410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0014 ZZZ= 0.0011 XYY= 0.0005 XXY= 0.0027 XXZ= -0.0032 XZZ= 0.0011 YZZ= -0.0015 YYZ= -0.0006 XYZ= 0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2131 YYYY= -93.2249 ZZZZ= -87.8007 XXXY= 3.9350 XXXZ= -36.2047 YYYX= -1.7140 YYYZ= 0.1355 ZZZX= -1.0219 ZZZY= 1.3288 XXYY= -183.2104 XXZZ= -217.9135 YYZZ= -33.4066 XXYZ= -1.2165 YYXZ= -0.6223 ZZXY= -0.2032 N-N= 2.130940686469D+02 E-N=-9.643630751843D+02 KE= 2.312829159011D+02 Exact polarizability: 85.803 -10.672 54.904 -11.169 2.528 32.642 Approx polarizability: 61.369 -9.969 50.805 -9.479 3.064 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 --- -1.9268 -1.1090 0.0003 0.0008 0.0008 5.6320 Low frequencies --- 71.3572 85.7660 116.2654 Diagonal vibrational polarizability: 1.3851546 0.6880221 4.7873980 Diagonal vibrational hyperpolarizability: 0.0174529 -0.0331993 0.0294401 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 -- 71.3572 85.7660 116.2654 Red. masses -- 2.6563 2.7308 2.4551 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0093 0.0634 0.0000 Raman Activ -- 0.0000 0.0000 12.3552 Depolar (P) -- 0.7446 0.7408 0.7424 Depolar (U) -- 0.8536 0.8511 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 0.09 0.10 2 6 0.04 -0.03 0.12 0.00 0.18 0.07 0.06 -0.09 -0.10 3 1 0.06 -0.03 0.09 -0.11 0.18 0.16 -0.07 0.10 0.28 4 1 0.04 -0.05 0.13 0.06 0.30 0.04 -0.18 0.25 -0.01 5 1 0.04 -0.05 0.13 0.06 0.30 0.04 0.18 -0.25 0.01 6 1 0.06 -0.03 0.09 -0.11 0.18 0.16 0.07 -0.10 -0.28 7 6 0.02 0.00 0.10 0.06 0.00 -0.04 0.03 -0.04 -0.12 8 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 0.13 0.02 0.10 9 1 0.06 0.00 0.33 0.20 -0.01 -0.13 -0.06 -0.04 -0.29 10 1 -0.07 0.05 -0.24 0.01 -0.33 -0.12 0.11 0.07 0.11 11 1 -0.10 0.03 -0.45 -0.20 -0.18 0.06 0.24 0.02 0.27 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 -- 248.9039 376.5485 444.6280 Red. masses -- 1.7817 2.5316 1.9628 Frc consts -- 0.0650 0.2115 0.2286 IR Inten -- 0.4321 0.0000 0.0000 Raman Activ -- 0.0000 11.2665 6.8876 Depolar (P) -- 0.7326 0.4787 0.5545 Depolar (U) -- 0.8457 0.6475 0.7134 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.14 -0.06 -0.08 0.00 -0.07 -0.03 0.08 2 6 0.03 -0.04 0.14 0.06 0.08 0.00 0.07 0.03 -0.08 3 1 0.04 -0.03 0.20 -0.04 -0.09 -0.17 -0.23 -0.04 0.24 4 1 0.10 0.05 0.13 -0.10 -0.22 0.04 -0.09 0.18 -0.01 5 1 0.10 0.05 0.13 0.10 0.22 -0.04 0.09 -0.18 0.01 6 1 0.04 -0.03 0.20 0.04 0.09 0.17 0.23 0.04 -0.24 7 6 -0.04 -0.02 -0.10 0.17 0.00 0.04 0.03 0.15 -0.02 8 6 0.01 0.04 -0.03 0.17 0.00 -0.02 -0.07 -0.05 0.04 9 1 -0.17 -0.01 -0.41 0.29 0.00 0.28 0.14 0.14 0.10 10 1 -0.09 0.10 -0.27 0.21 0.02 0.17 0.09 -0.29 0.15 11 1 0.16 0.04 0.27 0.12 0.00 -0.28 -0.37 -0.06 -0.02 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 -0.01 -0.17 -0.09 0.29 -0.15 16 1 0.16 0.04 0.27 -0.12 0.00 0.28 0.37 0.05 0.02 7 8 9 A A A Frequencies -- 505.5382 682.3195 744.8126 Red. masses -- 1.9493 1.5743 1.4534 Frc consts -- 0.2935 0.4318 0.4750 IR Inten -- 2.7383 0.0000 32.9263 Raman Activ -- 0.0000 23.8564 0.0000 Depolar (P) -- 0.5346 0.5541 0.7325 Depolar (U) -- 0.6967 0.7131 0.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.01 -0.03 0.02 -0.06 0.03 -0.03 0.05 2 6 0.10 -0.06 -0.01 0.03 -0.02 0.06 0.03 -0.03 0.05 3 1 0.29 -0.06 -0.20 -0.10 0.02 0.10 0.07 -0.01 0.21 4 1 0.05 -0.28 0.06 0.09 0.18 -0.08 0.16 0.14 0.03 5 1 0.05 -0.28 0.06 -0.09 -0.18 0.08 0.16 0.14 0.03 6 1 0.29 -0.06 -0.20 0.10 -0.02 -0.10 0.07 -0.01 0.21 7 6 0.00 0.13 0.00 0.09 0.04 0.10 -0.04 0.02 -0.12 8 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 9 1 -0.02 0.13 -0.10 0.03 0.04 -0.21 0.01 0.01 0.18 10 1 -0.01 -0.26 -0.10 -0.07 -0.08 -0.50 0.14 -0.04 0.48 11 1 -0.32 -0.03 0.18 0.05 -0.01 0.31 -0.15 0.01 -0.27 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 -0.01 -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 -- 854.6095 975.5617 1027.9339 Red. masses -- 1.2446 2.9010 1.7798 Frc consts -- 0.5356 1.6267 1.1080 IR Inten -- 5.0368 0.3709 0.0000 Raman Activ -- 0.0000 0.0000 9.7146 Depolar (P) -- 0.5115 0.7446 0.2247 Depolar (U) -- 0.6768 0.8536 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.06 0.19 0.10 -0.05 0.06 0.11 -0.08 2 6 0.05 -0.05 -0.06 0.19 0.10 -0.05 -0.06 -0.11 0.08 3 1 0.04 -0.01 0.45 0.13 0.09 -0.13 0.22 0.12 -0.16 4 1 -0.15 0.38 -0.28 0.25 0.06 -0.02 0.08 -0.04 -0.02 5 1 -0.15 0.38 -0.28 0.25 0.06 -0.02 -0.08 0.04 0.02 6 1 0.04 -0.01 0.45 0.13 0.09 -0.13 -0.22 -0.12 0.16 7 6 0.00 0.01 0.04 -0.10 -0.11 0.03 0.03 0.05 -0.05 8 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 0.06 0.04 -0.03 9 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 -0.18 0.05 0.03 10 1 -0.03 -0.05 -0.12 -0.31 0.36 0.07 0.30 -0.34 0.10 11 1 -0.09 0.01 0.07 0.25 0.00 -0.05 -0.34 0.03 0.05 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 -- 1050.4795 1095.1773 1112.1304 Red. masses -- 2.8409 1.6663 1.2409 Frc consts -- 1.8470 1.1776 0.9043 IR Inten -- 0.0000 0.0000 152.9889 Raman Activ -- 14.2883 9.4702 0.0000 Depolar (P) -- 0.5902 0.2232 0.4643 Depolar (U) -- 0.7423 0.3650 0.6341 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.08 0.09 0.01 0.01 0.16 0.00 0.00 0.00 2 6 -0.25 0.08 -0.09 -0.01 -0.01 -0.16 0.00 0.00 0.00 3 1 0.16 -0.07 0.31 0.21 0.01 -0.12 0.02 0.00 0.00 4 1 0.42 0.19 0.05 -0.12 -0.26 0.21 0.00 -0.01 0.01 5 1 -0.41 -0.19 -0.05 0.12 0.26 -0.21 0.00 -0.01 0.01 6 1 -0.16 0.07 -0.31 -0.21 -0.01 0.12 0.02 0.00 0.00 7 6 0.04 0.04 -0.02 0.01 -0.01 0.04 0.00 0.00 -0.01 8 6 0.05 -0.02 -0.02 0.02 0.03 0.05 0.03 0.00 0.10 9 1 0.21 0.05 -0.11 -0.16 -0.01 0.08 -0.05 0.00 -0.22 10 1 0.06 0.00 0.01 -0.04 -0.12 -0.44 -0.10 0.01 -0.31 11 1 0.12 -0.02 -0.03 -0.20 0.02 -0.06 -0.15 0.00 -0.56 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 -0.21 15 1 -0.06 0.00 -0.01 0.04 0.12 0.44 -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 -- 1113.7175 1160.2960 1175.1102 Red. masses -- 1.2597 1.1753 1.3867 Frc consts -- 0.9206 0.9323 1.1282 IR Inten -- 0.0000 1.9425 0.0008 Raman Activ -- 4.6418 0.0000 18.2156 Depolar (P) -- 0.5565 0.5382 0.6272 Depolar (U) -- 0.7150 0.6998 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 -0.01 0.01 0.01 0.00 -0.05 2 6 0.00 0.00 -0.05 -0.02 -0.01 0.01 -0.01 0.00 0.05 3 1 0.07 0.00 -0.02 0.16 0.01 0.06 -0.02 0.01 0.06 4 1 -0.04 -0.09 0.07 -0.19 -0.05 -0.04 0.02 0.06 -0.07 5 1 0.04 0.09 -0.07 -0.19 -0.05 -0.04 -0.03 -0.06 0.07 6 1 -0.07 0.00 0.02 0.16 0.01 0.06 0.02 -0.01 -0.05 7 6 0.00 -0.01 0.02 0.03 0.03 0.05 -0.03 0.01 -0.10 8 6 -0.03 0.01 -0.09 -0.03 -0.03 -0.04 0.02 -0.01 0.05 9 1 0.02 -0.01 0.28 0.07 0.03 -0.48 0.20 0.01 0.55 10 1 0.07 -0.03 0.18 0.00 0.13 0.35 -0.10 0.01 -0.35 11 1 0.12 0.01 0.58 0.15 -0.02 -0.15 0.05 0.00 0.08 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 0.13 0.35 0.10 -0.01 0.34 16 1 -0.12 -0.01 -0.58 0.15 -0.02 -0.15 -0.05 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.3459 1305.6153 1377.5003 Red. masses -- 1.2545 1.9289 1.3245 Frc consts -- 1.0246 1.9373 1.4808 IR Inten -- 9.6679 0.0000 1.7954 Raman Activ -- 0.0018 4.8315 0.0000 Depolar (P) -- 0.5996 0.7365 0.7499 Depolar (U) -- 0.7497 0.8483 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.01 0.14 0.02 -0.02 -0.06 -0.03 2 6 0.03 0.02 -0.01 -0.01 -0.14 -0.02 -0.02 -0.06 -0.03 3 1 -0.24 -0.01 -0.09 0.16 0.13 -0.27 -0.40 -0.09 0.02 4 1 0.16 0.02 0.03 0.02 -0.16 0.13 0.48 0.12 0.08 5 1 0.16 0.02 0.03 -0.02 0.16 -0.13 0.48 0.12 0.08 6 1 -0.24 -0.01 -0.10 -0.16 -0.13 0.27 -0.40 -0.09 0.02 7 6 -0.01 -0.05 0.06 0.06 0.11 -0.02 0.05 0.06 0.02 8 6 0.02 0.05 -0.03 -0.06 -0.05 0.02 -0.04 -0.02 0.01 9 1 -0.38 -0.04 -0.24 0.30 0.11 -0.08 0.08 0.06 -0.08 10 1 0.20 -0.20 0.15 -0.21 0.26 0.05 -0.13 0.15 0.02 11 1 -0.28 0.03 -0.01 0.27 -0.04 -0.07 0.10 -0.01 -0.01 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 -0.38 -0.04 -0.25 -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 -- 1429.8404 1443.5508 1469.6771 Red. masses -- 1.2820 1.1096 1.2536 Frc consts -- 1.5443 1.3623 1.5953 IR Inten -- 0.3825 0.0000 1.1952 Raman Activ -- 0.0001 75.2072 0.0001 Depolar (P) -- 0.5610 0.5868 0.2903 Depolar (U) -- 0.7187 0.7396 0.4500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.05 0.02 -0.02 -0.03 -0.02 0.01 -0.01 2 6 -0.08 0.01 -0.05 -0.02 0.02 0.03 -0.02 0.01 -0.01 3 1 0.47 0.07 0.14 0.37 0.02 0.17 0.17 0.04 0.03 4 1 0.42 0.03 0.12 -0.43 0.01 -0.20 0.09 0.02 0.03 5 1 0.42 0.03 0.12 0.43 -0.01 0.20 0.09 0.02 0.03 6 1 0.47 0.07 0.14 -0.37 -0.02 -0.17 0.17 0.04 0.02 7 6 -0.02 -0.04 0.04 0.02 -0.01 0.01 0.00 0.06 0.01 8 6 0.01 0.03 -0.01 -0.03 0.03 0.01 0.03 -0.08 -0.01 9 1 0.14 -0.04 -0.07 0.26 -0.02 -0.10 -0.56 0.08 0.15 10 1 0.05 -0.08 -0.05 -0.05 0.06 0.01 0.01 -0.03 -0.01 11 1 -0.07 0.02 0.05 -0.14 0.04 0.04 0.30 -0.08 -0.08 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 -- 1471.2706 1497.7731 1613.8054 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6151 1.7265 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3355 9.9261 42.4313 Depolar (P) -- 0.2650 0.5647 0.4638 Depolar (U) -- 0.4190 0.7218 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.11 -0.03 -0.02 -0.02 0.01 -0.01 2 6 0.02 -0.03 -0.02 0.11 0.03 0.02 0.02 -0.01 0.01 3 1 -0.18 0.01 -0.11 0.48 0.04 0.23 0.06 0.02 0.14 4 1 0.24 -0.01 0.12 0.41 -0.01 0.16 -0.05 -0.14 0.04 5 1 -0.24 0.01 -0.12 -0.41 0.01 -0.16 0.05 0.14 -0.04 6 1 0.18 -0.01 0.11 -0.48 -0.04 -0.23 -0.06 -0.02 -0.14 7 6 -0.02 -0.07 0.00 0.01 0.00 -0.02 -0.08 0.02 0.03 8 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 9 1 0.52 -0.08 -0.14 -0.04 0.00 0.00 0.18 0.02 -0.06 10 1 0.03 -0.03 -0.01 -0.03 0.06 0.03 0.22 -0.42 -0.07 11 1 -0.26 0.07 0.07 -0.05 0.00 -0.02 0.40 0.01 -0.12 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 0.07 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 -- 1617.2422 1647.1398 1656.2739 Red. masses -- 1.1807 1.0889 1.0989 Frc consts -- 1.8195 1.7406 1.7761 IR Inten -- 2.6984 0.0000 12.6766 Raman Activ -- 0.0001 22.3594 0.0000 Depolar (P) -- 0.5283 0.7448 0.7499 Depolar (U) -- 0.6913 0.8537 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.03 0.03 -0.04 -0.02 -0.04 0.05 2 6 -0.02 0.01 -0.01 -0.03 -0.03 0.04 -0.02 -0.04 0.05 3 1 0.08 0.02 0.09 -0.21 0.03 0.44 0.17 -0.04 -0.46 4 1 -0.03 -0.10 0.04 -0.02 -0.46 0.15 0.01 0.47 -0.15 5 1 -0.03 -0.10 0.04 0.02 0.46 -0.15 0.01 0.47 -0.15 6 1 0.08 0.02 0.09 0.21 -0.03 -0.44 0.17 -0.04 -0.46 7 6 0.08 -0.02 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.20 -0.02 0.06 -0.04 0.00 0.00 -0.02 0.00 -0.01 10 1 -0.22 0.43 0.07 -0.05 0.10 0.02 -0.03 0.07 0.01 11 1 -0.41 -0.02 0.12 -0.10 -0.01 0.02 -0.07 0.00 0.01 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 -- 1855.6017 1858.1214 3198.5247 Red. masses -- 4.0015 4.0489 1.0574 Frc consts -- 8.1178 8.2363 6.3735 IR Inten -- 0.0000 16.8664 0.0021 Raman Activ -- 55.9706 0.0000 141.9708 Depolar (P) -- 0.1644 0.5147 0.1442 Depolar (U) -- 0.2824 0.6796 0.2521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.04 0.01 0.01 0.01 0.02 -0.04 2 6 0.03 -0.01 -0.01 -0.04 0.01 0.01 -0.01 -0.02 0.04 3 1 0.10 0.01 -0.02 0.12 0.02 -0.01 0.04 -0.42 0.01 4 1 -0.11 -0.04 -0.01 -0.08 -0.04 0.01 -0.18 0.21 0.50 5 1 0.11 0.04 0.01 -0.08 -0.04 0.01 0.18 -0.20 -0.49 6 1 -0.10 -0.01 0.02 0.12 0.02 0.00 -0.04 0.41 -0.01 7 6 -0.24 0.10 0.07 0.24 -0.10 -0.07 0.00 0.00 0.00 8 6 0.21 -0.12 -0.06 -0.21 0.12 0.06 0.00 0.00 0.00 9 1 0.24 0.13 -0.07 -0.25 -0.13 0.07 0.00 0.01 0.00 10 1 0.02 0.34 -0.01 -0.02 -0.33 0.01 0.00 0.00 0.00 11 1 -0.32 -0.17 0.09 0.32 0.17 -0.09 0.00 -0.01 0.00 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 -0.33 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 -- 3205.8336 3228.6507 3252.8745 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4064 6.7719 6.8874 IR Inten -- 48.2075 0.0002 24.1059 Raman Activ -- 0.0059 111.2440 0.0006 Depolar (P) -- 0.1166 0.7444 0.7170 Depolar (U) -- 0.2088 0.8535 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 0.06 0.03 0.02 -0.06 -0.03 2 6 0.01 0.02 -0.04 0.01 -0.06 -0.03 0.02 -0.06 -0.03 3 1 0.05 -0.45 0.02 0.05 -0.56 0.04 -0.05 0.52 -0.04 4 1 -0.16 0.19 0.47 0.13 -0.13 -0.37 -0.14 0.15 0.40 5 1 -0.17 0.19 0.47 -0.13 0.13 0.37 -0.14 0.15 0.40 6 1 0.05 -0.46 0.02 -0.05 0.56 -0.04 -0.05 0.52 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -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 0.00 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 -- 3302.7617 3304.0224 3315.7235 Red. masses -- 1.0709 1.0698 1.0840 Frc consts -- 6.8826 6.8806 7.0219 IR Inten -- 0.0122 41.5898 9.6507 Raman Activ -- 48.6866 0.0145 51.4294 Depolar (P) -- 0.6538 0.5277 0.1508 Depolar (U) -- 0.7907 0.6908 0.2621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.05 0.00 -0.01 0.11 -0.01 0.00 0.05 0.00 4 1 0.01 -0.01 -0.03 -0.02 0.02 0.06 -0.02 0.02 0.05 5 1 -0.01 0.01 0.03 -0.02 0.02 0.06 -0.01 0.01 0.02 6 1 0.00 0.04 0.00 -0.01 0.11 -0.01 -0.01 0.04 0.00 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 8 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.01 0.00 9 1 0.01 0.53 0.00 0.01 0.52 0.00 0.00 0.21 0.00 10 1 -0.29 -0.16 0.08 -0.31 -0.17 0.09 0.09 0.05 -0.03 11 1 0.00 0.28 0.00 0.00 0.31 0.00 0.00 -0.20 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 -0.55 0.00 0.01 0.50 0.00 0.01 0.58 0.00 15 1 0.30 0.17 -0.08 -0.30 -0.17 0.08 0.32 0.18 -0.09 16 1 0.00 -0.29 0.00 0.00 0.30 0.00 0.01 -0.64 0.00 40 41 42 A A A Frequencies -- 3315.7584 3385.4781 3385.5278 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0177 7.5221 7.5223 IR Inten -- 2.4578 0.0218 45.2084 Raman Activ -- 202.1162 153.7030 0.0742 Depolar (P) -- 0.1512 0.5933 0.5953 Depolar (U) -- 0.2627 0.7447 0.7463 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 0.00 0.00 3 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 -0.02 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 -0.04 0.04 0.01 -0.04 -0.06 0.01 0.04 0.05 -0.01 9 1 0.01 0.58 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 10 1 0.32 0.18 -0.09 0.48 0.25 -0.14 -0.46 -0.24 0.13 11 1 0.01 -0.64 0.00 -0.02 0.44 0.01 0.01 -0.42 -0.01 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 -0.12 0.00 0.00 -0.12 0.00 15 1 -0.11 -0.06 0.03 -0.46 -0.24 0.13 -0.48 -0.25 0.14 16 1 0.00 0.22 0.00 0.01 -0.42 0.00 0.02 -0.44 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 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 -- 113.441171323.347181340.28301 X 0.99998 -0.00412 -0.00570 Y 0.00385 0.99891 -0.04658 Z 0.00589 0.04655 0.99890 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76351 0.06545 0.06462 Rotational constants (GHZ): 15.90905 1.36377 1.34654 Zero-point vibrational energy 401688.5 (Joules/Mol) 96.00585 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.67 123.40 167.28 358.12 541.77 (Kelvin) 639.72 727.36 981.70 1071.62 1229.59 1403.61 1478.97 1511.40 1575.71 1600.11 1602.39 1669.41 1690.72 1693.94 1878.49 1981.91 2057.22 2076.95 2114.53 2116.83 2154.96 2321.90 2326.85 2369.86 2383.01 2669.79 2673.42 4601.96 4612.47 4645.30 4680.15 4751.93 4753.75 4770.58 4770.63 4870.94 4871.01 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= 0.121622 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532567 Sum of electronic and thermal Enthalpies= -231.531623 Sum of electronic and thermal Free Energies= -231.570913 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.384 82.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.604 17.422 16.764 Vibration 1 0.598 1.968 4.116 Vibration 2 0.601 1.959 3.754 Vibration 3 0.608 1.936 3.162 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 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114231D-55 -55.942217 -128.811716 Total V=0 0.269448D+15 14.430474 33.227395 Vib (Bot) 0.243399D-68 -68.613682 -157.988840 Vib (Bot) 1 0.288975D+01 0.460861 1.061171 Vib (Bot) 2 0.239901D+01 0.380031 0.875055 Vib (Bot) 3 0.175918D+01 0.245310 0.564847 Vib (Bot) 4 0.784531D+00 -0.105390 -0.242669 Vib (Bot) 5 0.481321D+00 -0.317565 -0.731221 Vib (Bot) 6 0.387364D+00 -0.411881 -0.948392 Vib (Bot) 7 0.323504D+00 -0.490121 -1.128544 Vib (V=0) 0.574130D+02 1.759010 4.050271 Vib (V=0) 1 0.343269D+01 0.535635 1.233344 Vib (V=0) 2 0.295056D+01 0.469904 1.081994 Vib (V=0) 3 0.232885D+01 0.367142 0.845377 Vib (V=0) 4 0.143032D+01 0.155432 0.357896 Vib (V=0) 5 0.119402D+01 0.077013 0.177329 Vib (V=0) 6 0.113250D+01 0.054036 0.124424 Vib (V=0) 7 0.109553D+01 0.039624 0.091237 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160571D+06 5.205667 11.986491 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040457 -0.000046624 -0.000045794 2 6 0.000022289 0.000039829 0.000034985 3 1 0.000017889 0.000020097 0.000008749 4 1 0.000011183 -0.000003261 0.000020332 5 1 -0.000007290 -0.000004362 -0.000015987 6 1 -0.000006673 -0.000017701 -0.000001240 7 6 -0.000035243 -0.000025591 0.000002045 8 6 0.000020048 -0.000001866 -0.000000206 9 1 0.000009730 0.000014302 0.000007875 10 1 -0.000010034 0.000012088 -0.000010652 11 1 -0.000009294 -0.000003454 0.000006137 12 6 0.000047108 0.000042901 -0.000013424 13 6 -0.000027463 0.000001033 0.000014089 14 1 -0.000013375 -0.000017350 -0.000005284 15 1 0.000010993 -0.000013375 0.000009472 16 1 0.000010590 0.000003333 -0.000011096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047108 RMS 0.000020793 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 0.01331 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05655 0.06001 0.07432 0.07454 0.07906 Eigenvalues --- 0.09023 0.09845 0.10809 0.11187 0.13842 Eigenvalues --- 0.16246 0.16814 0.18340 0.20648 0.21201 Eigenvalues --- 0.24759 0.26928 0.28981 0.35448 0.47936 Eigenvalues --- 0.55989 0.63162 0.64840 0.75791 0.81829 Eigenvalues --- 0.89477 0.90956 0.93977 1.05873 1.07847 Eigenvalues --- 1.70236 1.70256 Angle between quadratic step and forces= 83.80 degrees. Linear search not attempted -- first point. TrRot= -0.000012 0.000005 -0.000030 0.000004 0.000006 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02786 -0.00004 0.00000 -0.00003 -0.00004 1.02781 Y1 -0.32052 -0.00005 0.00000 -0.00082 -0.00080 -0.32133 Z1 -0.99622 -0.00005 0.00000 -0.00040 -0.00044 -0.99666 X2 -1.02815 0.00002 0.00000 0.00030 0.00029 -1.02786 Y2 0.32247 0.00004 0.00000 -0.00112 -0.00112 0.32135 Z2 0.99638 0.00003 0.00000 0.00019 0.00016 0.99655 X3 1.22619 0.00002 0.00000 0.00094 0.00094 1.22713 Y3 -2.35597 0.00002 0.00000 -0.00070 -0.00068 -2.35665 Z3 -1.13756 0.00001 0.00000 0.00008 0.00004 -1.13752 X4 0.39744 0.00001 0.00000 -0.00063 -0.00066 0.39678 Y4 0.37317 0.00000 0.00000 -0.00133 -0.00132 0.37185 Z4 -2.82103 0.00002 0.00000 -0.00030 -0.00033 -2.82137 X5 -0.39719 -0.00001 0.00000 0.00035 0.00036 -0.39683 Y5 -0.36968 0.00000 0.00000 -0.00215 -0.00215 -0.37183 Z5 2.82157 -0.00002 0.00000 -0.00028 -0.00031 2.82126 X6 -1.22789 -0.00001 0.00000 0.00074 0.00071 -1.22717 Y6 2.35786 -0.00002 0.00000 -0.00119 -0.00120 2.35666 Z6 1.13636 0.00000 0.00000 0.00107 0.00104 1.13741 X7 -3.53399 -0.00004 0.00000 -0.00020 -0.00021 -3.53419 Y7 -0.85791 -0.00003 0.00000 -0.00017 -0.00019 -0.85810 Z7 0.32020 0.00000 0.00000 -0.00007 -0.00008 0.32012 X8 -5.58696 0.00002 0.00000 0.00037 0.00035 -5.58661 Y8 0.41257 0.00000 0.00000 0.00089 0.00084 0.41341 Z8 -0.27746 0.00000 0.00000 0.00022 0.00023 -0.27723 X9 -3.57129 0.00001 0.00000 -0.00080 -0.00079 -3.57208 Y9 -2.89272 0.00001 0.00000 -0.00011 -0.00014 -2.89286 Z9 0.31517 0.00001 0.00000 -0.00067 -0.00068 0.31449 X10 -7.31872 -0.00001 0.00000 -0.00007 -0.00008 -7.31880 Y10 -0.52156 0.00001 0.00000 0.00200 0.00194 -0.51962 Z10 -0.77010 -0.00001 0.00000 -0.00042 -0.00041 -0.77050 X11 -5.62312 -0.00001 0.00000 0.00115 0.00112 -5.62200 Y11 2.44299 0.00000 0.00000 0.00090 0.00086 2.44385 Z11 -0.29346 0.00001 0.00000 0.00114 0.00115 -0.29231 X12 3.53441 0.00005 0.00000 -0.00024 -0.00026 3.53415 Y12 0.85776 0.00004 0.00000 0.00032 0.00036 0.85812 Z12 -0.31924 -0.00001 0.00000 -0.00094 -0.00099 -0.32023 X13 5.58690 -0.00003 0.00000 -0.00033 -0.00033 5.58657 Y13 -0.41439 0.00000 0.00000 0.00095 0.00100 -0.41339 Z13 0.27651 0.00001 0.00000 0.00067 0.00060 0.27712 X14 3.57292 -0.00001 0.00000 -0.00084 -0.00088 3.57204 Y14 2.89256 -0.00002 0.00000 0.00028 0.00032 2.89287 Z14 -0.31228 -0.00001 0.00000 -0.00227 -0.00233 -0.31460 X15 7.31927 0.00001 0.00000 -0.00049 -0.00051 7.31876 Y15 0.51836 -0.00001 0.00000 0.00120 0.00127 0.51963 Z15 0.76962 0.00001 0.00000 0.00085 0.00077 0.77039 X16 5.62198 0.00001 0.00000 -0.00003 -0.00002 5.62196 Y16 -2.44485 0.00000 0.00000 0.00096 0.00102 -2.44383 Z16 0.29062 -0.00001 0.00000 0.00164 0.00157 0.29220 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002326 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.798699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|IR511|02-Dec-2013| 0||# freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.543 918,-0.169613,-0.527177|C,-0.544071,0.170643,0.527264|H,0.64887,-1.246 723,-0.60197|H,0.210318,0.197473,-1.492827|H,-0.210184,-0.195626,1.493 108|H,-0.649769,1.247726,0.601337|C,-1.870106,-0.453987,0.16944|C,-2.9 56491,0.218321,-0.146823|H,-1.889847,-1.530761,0.16678|H,-3.872901,-0. 275997,-0.407517|H,-2.975629,1.292773,-0.15529|C,1.87033,0.453909,-0.1 68933|C,2.956459,-0.219288,0.146324|H,1.890706,1.530675,-0.165249|H,3. 873189,0.274305,0.407266|H,2.975023,-1.293757,0.15379||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6925353|RMSD=4.102e-009|RMSF=2.079e-005|Ze 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:34:06 2013.