Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5636. 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 06-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\anti4frequency .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 -2.53716 -0.72646 -0.00386 C 2.81308 -0.25708 -0.39644 C 1.83416 0.11034 0.40276 C 0.40375 -0.35781 0.28364 C -0.53125 0.8166 -0.07627 C -1.99833 0.46141 -0.18187 H 2.656 -0.94834 -1.20407 H 3.81255 0.11535 -0.27617 H -1.95962 -1.59535 0.24522 H -3.59532 -0.87742 -0.10255 H 0.32996 -1.12756 -0.47581 H 0.0838 -0.78813 1.2279 H -0.41942 1.60084 0.66912 H -0.20511 1.24221 -1.0213 H -2.63833 1.29067 -0.4315 H 2.02997 0.80573 1.20145 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 -2.537163 -0.726460 -0.003862 2 6 0 2.813079 -0.257084 -0.396438 3 6 0 1.834161 0.110344 0.402757 4 6 0 0.403754 -0.357810 0.283637 5 6 0 -0.531246 0.816599 -0.076269 6 6 0 -1.998331 0.461409 -0.181873 7 1 0 2.655999 -0.948339 -1.204073 8 1 0 3.812553 0.115348 -0.276174 9 1 0 -1.959623 -1.595354 0.245219 10 1 0 -3.595318 -0.877416 -0.102546 11 1 0 0.329955 -1.127559 -0.475807 12 1 0 0.083803 -0.788130 1.227901 13 1 0 -0.419420 1.600840 0.669121 14 1 0 -0.205109 1.242209 -1.021303 15 1 0 -2.638326 1.290673 -0.431501 16 1 0 2.029966 0.805730 1.201448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.385120 0.000000 3 C 4.469234 1.316053 0.000000 4 C 2.977843 2.505493 1.509775 0.000000 5 C 2.531793 3.527012 2.514640 1.543695 0.000000 6 C 1.316458 4.869490 3.892690 2.580277 1.513159 7 H 5.334667 1.074608 2.092398 2.763080 3.813854 8 H 6.411060 1.073367 2.091652 3.486714 4.404578 9 H 1.072647 4.998137 4.162574 2.668060 2.821548 10 H 1.073414 6.445055 5.541682 4.051136 3.501273 11 H 2.933254 2.632476 2.137034 1.083843 2.163573 12 H 2.896637 3.220161 2.133511 1.085900 2.157383 13 H 3.217774 3.877673 2.714987 2.159288 1.087725 14 H 3.217036 3.427506 2.732707 2.152590 1.086553 15 H 2.064445 5.666974 4.700245 3.533153 2.188772 16 H 4.965788 2.072699 1.076944 2.200175 2.862252 6 7 8 9 10 6 C 0.000000 7 H 4.969413 0.000000 8 H 5.821943 1.824841 0.000000 9 H 2.100995 4.880885 6.042877 0.000000 10 H 2.085453 6.348020 7.476114 1.819855 0.000000 11 H 2.834102 2.443966 3.703128 2.445583 3.950907 12 H 2.807863 3.543495 4.120933 2.406837 3.913310 13 H 2.124960 4.411958 4.583652 3.573174 4.101652 14 H 2.128365 3.608025 4.238707 3.568496 4.102492 15 H 1.076841 5.799993 6.558914 3.041010 2.392625 16 H 4.273091 3.042237 2.416115 4.753567 6.014749 11 12 13 14 15 11 H 0.000000 12 H 1.754544 0.000000 13 H 3.052308 2.504525 0.000000 14 H 2.489912 3.043791 1.741287 0.000000 15 H 3.828903 3.805919 2.496220 2.504149 0.000000 16 H 3.072593 2.515679 2.629651 3.182247 4.969370 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 -2.537163 -0.726460 -0.003862 2 6 0 2.813079 -0.257084 -0.396438 3 6 0 1.834161 0.110344 0.402757 4 6 0 0.403754 -0.357810 0.283637 5 6 0 -0.531246 0.816599 -0.076269 6 6 0 -1.998331 0.461409 -0.181873 7 1 0 2.655999 -0.948339 -1.204073 8 1 0 3.812553 0.115348 -0.276174 9 1 0 -1.959623 -1.595354 0.245219 10 1 0 -3.595318 -0.877416 -0.102546 11 1 0 0.329955 -1.127559 -0.475807 12 1 0 0.083803 -0.788130 1.227901 13 1 0 -0.419420 1.600840 0.669121 14 1 0 -0.205109 1.242209 -1.021303 15 1 0 -2.638326 1.290673 -0.431501 16 1 0 2.029966 0.805730 1.201448 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480662 1.5419444 1.4521386 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 215.3687164320 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= 8.08D-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=4722622. 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) = -231.690970545 A.U. after 12 cycles NFock= 12 Conv=0.30D-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=4697975. 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= 1.71D+01 1.82D+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= 9.16D-01 1.59D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.53D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.64D-03 1.56D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-04 2.99D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-05 5.57D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.00D-07 9.27D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-09 1.56D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-11 1.74D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.66D-13 2.14D-07. InvSVY: IOpt=1 It= 1 EMax= 5.66D-16 Solved reduced A of dimension 30 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= 1.79D+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=4698343. 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= 4.46D-02 6.09D-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= 1.61D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 7.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.49D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.48 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 -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19465 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42084 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99315 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11735 1.12616 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33210 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44922 1.49761 1.62174 1.63101 1.67518 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08580 2.22873 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208904 0.000000 -0.000019 -0.005000 -0.070844 0.546099 2 C 0.000000 5.195995 0.545348 -0.080881 0.000863 -0.000027 3 C -0.000019 0.545348 5.262769 0.281977 -0.087214 0.003910 4 C -0.005000 -0.080881 0.281977 5.442610 0.243080 -0.065714 5 C -0.070844 0.000863 -0.087214 0.243080 5.454834 0.270232 6 C 0.546099 -0.000027 0.003910 -0.065714 0.270232 5.243182 7 H 0.000000 0.399758 -0.054686 -0.001941 0.000070 -0.000002 8 H 0.000000 0.395945 -0.051236 0.002644 -0.000070 0.000001 9 H 0.398955 -0.000001 0.000034 0.000925 -0.002890 -0.051095 10 H 0.397240 0.000000 0.000000 0.000052 0.002538 -0.051177 11 H 0.000923 0.001749 -0.048445 0.391872 -0.042660 -0.000166 12 H 0.000795 0.001046 -0.046805 0.385750 -0.049091 0.000399 13 H 0.001085 0.000221 -0.000281 -0.044984 0.384064 -0.048967 14 H 0.000891 0.000936 0.000279 -0.043927 0.381403 -0.046846 15 H -0.044311 0.000000 -0.000037 0.002252 -0.041555 0.403689 16 H 0.000000 -0.041041 0.398014 -0.040232 -0.000212 -0.000039 7 8 9 10 11 12 1 C 0.000000 0.000000 0.398955 0.397240 0.000923 0.000795 2 C 0.399758 0.395945 -0.000001 0.000000 0.001749 0.001046 3 C -0.054686 -0.051236 0.000034 0.000000 -0.048445 -0.046805 4 C -0.001941 0.002644 0.000925 0.000052 0.391872 0.385750 5 C 0.000070 -0.000070 -0.002890 0.002538 -0.042660 -0.049091 6 C -0.000002 0.000001 -0.051095 -0.051177 -0.000166 0.000399 7 H 0.468377 -0.021589 0.000000 0.000000 0.002215 0.000060 8 H -0.021589 0.466397 0.000000 0.000000 0.000056 -0.000061 9 H 0.000000 0.000000 0.464364 -0.022202 0.000386 0.000507 10 H 0.000000 0.000000 -0.022202 0.465267 -0.000016 -0.000017 11 H 0.002215 0.000056 0.000386 -0.000016 0.492997 -0.024286 12 H 0.000060 -0.000061 0.000507 -0.000017 -0.024286 0.505950 13 H 0.000004 0.000000 0.000055 -0.000052 0.003087 -0.001965 14 H 0.000070 -0.000011 0.000057 -0.000050 -0.002019 0.003379 15 H 0.000000 0.000000 0.002226 -0.002687 -0.000008 -0.000012 16 H 0.002308 -0.002104 0.000000 0.000000 0.002180 -0.000628 13 14 15 16 1 C 0.001085 0.000891 -0.044311 0.000000 2 C 0.000221 0.000936 0.000000 -0.041041 3 C -0.000281 0.000279 -0.000037 0.398014 4 C -0.044984 -0.043927 0.002252 -0.040232 5 C 0.384064 0.381403 -0.041555 -0.000212 6 C -0.048967 -0.046846 0.403689 -0.000039 7 H 0.000004 0.000070 0.000000 0.002308 8 H 0.000000 -0.000011 0.000000 -0.002104 9 H 0.000055 0.000057 0.002226 0.000000 10 H -0.000052 -0.000050 -0.002687 0.000000 11 H 0.003087 -0.002019 -0.000008 0.002180 12 H -0.001965 0.003379 -0.000012 -0.000628 13 H 0.515681 -0.027958 -0.000779 0.001523 14 H -0.027958 0.503683 -0.000703 0.000202 15 H -0.000779 -0.000703 0.461668 0.000000 16 H 0.001523 0.000202 0.000000 0.459704 Mulliken charges: 1 1 C -0.434719 2 C -0.419911 3 C -0.203607 4 C -0.468484 5 C -0.442546 6 C -0.203479 7 H 0.205358 8 H 0.210029 9 H 0.208679 10 H 0.211103 11 H 0.222135 12 H 0.224980 13 H 0.219267 14 H 0.230613 15 H 0.220257 16 H 0.220325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014937 2 C -0.004524 3 C 0.016718 4 C -0.021369 5 C 0.007334 6 C 0.016778 APT charges: 1 1 C -0.158702 2 C -0.142180 3 C 0.045680 4 C 0.053128 5 C 0.082095 6 C 0.049077 7 H 0.037176 8 H 0.029400 9 H 0.045825 10 H 0.029000 11 H -0.015351 12 H -0.016067 13 H -0.023079 14 H -0.018164 15 H -0.008470 16 H 0.010633 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.083877 2 C -0.075604 3 C 0.056312 4 C 0.021710 5 C 0.040851 6 C 0.040607 Electronic spatial extent (au): = 851.0126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2913 Z= 0.0434 Tot= 0.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1406 ZZ= -40.2054 XY= 0.2815 XZ= 0.0023 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7793 ZZ= -1.2854 XY= 0.2815 XZ= 0.0023 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6027 YYY= 0.0931 ZZZ= 0.7309 XYY= -4.5056 XXY= 2.5102 XXZ= -3.7592 XZZ= 4.2688 YZZ= 0.6312 YYZ= -0.0362 XYZ= 5.0318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0138 YYYY= -142.4387 ZZZZ= -81.5496 XXXY= 13.3032 XXXZ= -0.6694 YYYX= 0.3566 YYYZ= 1.4726 ZZZX= -1.0854 ZZZY= 1.8001 XXYY= -182.6098 XXZZ= -185.1289 YYZZ= -35.7229 XXYZ= 5.6792 YYXZ= -0.7713 ZZXY= -1.9130 N-N= 2.153687164320D+02 E-N=-9.689047299809D+02 KE= 2.312796852399D+02 Exact polarizability: 74.918 4.643 54.132 -7.104 3.149 40.376 Approx polarizability: 53.932 3.918 49.663 -6.229 3.081 37.593 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 --- -0.4805 0.0003 0.0005 0.0008 1.4636 1.9645 Low frequencies --- 86.2529 98.5543 153.8156 Diagonal vibrational polarizability: 1.0325322 1.9592225 3.8850233 Diagonal vibrational hyperpolarizability: -9.0255608 4.0726763 -19.0632879 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 -- 86.2529 98.5542 153.8156 Red. masses -- 2.4082 2.7244 1.6131 Frc consts -- 0.0106 0.0156 0.0225 IR Inten -- 0.0276 0.0512 0.0676 Raman Activ -- 15.3307 3.3175 4.7933 Depolar (P) -- 0.7499 0.7328 0.7498 Depolar (U) -- 0.8571 0.8458 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.13 -0.04 0.01 0.12 0.01 0.00 0.07 2 6 -0.02 0.19 -0.04 0.15 -0.02 0.18 0.01 -0.04 -0.01 3 6 -0.01 -0.11 0.11 -0.02 0.01 -0.05 0.01 0.00 -0.03 4 6 0.00 -0.11 -0.02 0.00 -0.02 -0.26 0.00 0.03 -0.04 5 6 0.06 -0.08 -0.08 -0.04 0.00 -0.07 -0.03 0.05 0.14 6 6 0.04 0.01 -0.09 -0.05 0.01 0.08 0.01 -0.04 -0.14 7 1 0.00 0.44 -0.25 0.32 -0.05 0.17 0.00 -0.04 0.00 8 1 -0.03 0.21 0.05 0.12 0.00 0.37 0.02 -0.08 0.01 9 1 -0.14 0.09 0.32 -0.02 0.00 0.02 -0.02 0.09 0.46 10 1 -0.07 0.15 0.12 -0.06 0.03 0.25 0.04 -0.07 -0.13 11 1 0.04 -0.09 -0.05 0.08 0.12 -0.41 -0.03 0.13 -0.15 12 1 -0.08 -0.12 -0.06 -0.03 -0.22 -0.36 0.04 -0.11 -0.09 13 1 0.09 -0.05 -0.12 0.04 -0.06 -0.02 -0.18 -0.12 0.34 14 1 0.10 -0.14 -0.10 -0.14 0.08 -0.07 0.05 0.30 0.28 15 1 0.11 0.01 -0.27 -0.07 0.03 0.18 0.04 -0.13 -0.52 16 1 -0.03 -0.34 0.31 -0.19 0.05 -0.04 0.01 0.00 -0.03 4 5 6 A A A Frequencies -- 216.4777 346.4275 469.3916 Red. masses -- 2.4418 2.5575 2.1108 Frc consts -- 0.0674 0.1808 0.2740 IR Inten -- 0.1283 0.4940 0.9525 Raman Activ -- 2.8985 4.6547 2.5969 Depolar (P) -- 0.6707 0.4548 0.2966 Depolar (U) -- 0.8029 0.6253 0.4575 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.08 0.05 0.19 0.04 0.02 0.04 0.00 -0.01 2 6 -0.09 -0.05 0.00 -0.11 0.04 0.03 0.17 0.04 -0.01 3 6 -0.03 -0.10 0.09 -0.18 0.03 -0.07 -0.01 -0.14 -0.13 4 6 -0.07 0.10 -0.06 -0.09 -0.15 -0.01 -0.09 -0.02 0.09 5 6 -0.02 0.14 -0.08 0.07 -0.04 0.03 -0.06 0.05 0.02 6 6 0.01 0.01 0.01 0.09 0.07 0.00 -0.08 0.05 -0.01 7 1 -0.21 0.20 -0.19 0.07 -0.24 0.24 0.51 0.10 -0.12 8 1 -0.03 -0.26 0.10 -0.20 0.34 -0.08 0.07 0.23 0.28 9 1 0.36 0.01 0.00 0.27 0.10 0.02 0.14 0.09 0.06 10 1 0.23 -0.25 0.14 0.20 -0.07 0.04 0.07 -0.15 -0.06 11 1 -0.08 0.15 -0.11 -0.08 -0.12 -0.04 -0.33 -0.18 0.28 12 1 -0.19 0.08 -0.12 -0.08 -0.15 -0.01 0.01 0.26 0.25 13 1 -0.01 0.16 -0.11 0.16 -0.11 0.09 -0.03 0.08 -0.02 14 1 -0.06 0.09 -0.12 0.16 -0.02 0.07 -0.04 -0.02 -0.01 15 1 -0.13 -0.08 0.06 0.08 0.06 -0.01 -0.11 0.01 -0.07 16 1 0.06 -0.35 0.29 -0.35 0.32 -0.28 -0.03 -0.17 -0.09 7 8 9 A A A Frequencies -- 604.3870 622.5454 708.9622 Red. masses -- 2.5195 1.1986 1.5284 Frc consts -- 0.5423 0.2737 0.4526 IR Inten -- 1.2265 14.6903 12.6163 Raman Activ -- 2.1875 15.6828 12.6658 Depolar (P) -- 0.5966 0.7454 0.5499 Depolar (U) -- 0.7474 0.8541 0.7096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 0.01 0.00 -0.03 0.03 0.03 0.00 2 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.01 0.03 3 6 -0.10 -0.05 -0.07 0.00 0.01 0.00 -0.07 0.12 -0.11 4 6 -0.07 0.10 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.01 5 6 0.11 0.10 0.00 -0.01 -0.01 0.02 0.00 -0.11 0.02 6 6 0.21 -0.15 0.07 -0.02 0.03 0.12 0.04 0.01 0.00 7 1 0.16 0.02 -0.02 -0.03 0.01 0.00 -0.11 0.34 -0.26 8 1 -0.07 0.11 0.17 0.01 -0.04 0.01 0.11 -0.53 0.47 9 1 -0.48 -0.31 0.05 -0.03 0.09 0.38 0.04 0.03 -0.01 10 1 -0.12 0.39 -0.17 0.08 -0.14 -0.61 0.03 0.03 0.01 11 1 -0.26 0.06 0.04 0.02 0.07 -0.09 -0.01 -0.14 0.15 12 1 -0.12 0.23 0.02 0.04 -0.11 -0.05 0.21 0.13 0.13 13 1 0.05 0.13 -0.02 0.23 0.20 -0.24 0.02 -0.13 0.05 14 1 0.02 0.10 -0.04 -0.17 -0.31 -0.17 0.02 -0.06 0.05 15 1 0.20 -0.17 0.02 0.04 -0.06 -0.31 0.09 0.05 0.01 16 1 -0.13 -0.04 -0.07 0.00 0.00 0.01 -0.01 -0.22 0.17 10 11 12 A A A Frequencies -- 867.4683 953.4058 1010.0075 Red. masses -- 1.2664 3.3019 2.2823 Frc consts -- 0.5615 1.7683 1.3717 IR Inten -- 0.3786 3.3590 2.5469 Raman Activ -- 1.7587 5.1135 9.5782 Depolar (P) -- 0.6599 0.2449 0.1887 Depolar (U) -- 0.7951 0.3934 0.3176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.13 -0.10 0.00 0.00 -0.04 0.01 2 6 -0.01 0.01 0.01 -0.08 0.00 0.02 0.11 0.04 -0.01 3 6 0.01 -0.01 0.04 -0.09 -0.01 -0.06 0.08 0.12 0.01 4 6 0.04 -0.02 -0.08 0.16 -0.05 0.03 -0.18 -0.18 0.01 5 6 0.02 0.00 -0.08 0.26 0.17 0.03 0.05 0.12 -0.01 6 6 -0.03 0.02 0.07 -0.18 0.01 -0.04 -0.02 0.00 -0.01 7 1 -0.12 -0.02 0.06 0.05 0.06 -0.06 -0.37 0.06 0.06 8 1 0.00 0.02 -0.13 -0.10 -0.05 0.29 0.33 -0.47 -0.24 9 1 0.00 0.04 0.14 0.11 0.04 -0.02 -0.16 -0.15 0.01 10 1 0.03 -0.09 -0.26 -0.10 -0.42 0.15 -0.02 0.11 0.00 11 1 0.02 -0.38 0.29 0.07 0.01 -0.01 -0.25 -0.13 -0.02 12 1 -0.05 0.46 0.11 0.23 -0.05 0.05 -0.20 -0.13 0.02 13 1 0.07 -0.32 0.26 0.36 0.20 -0.02 0.18 0.08 0.01 14 1 -0.09 0.43 0.08 0.38 -0.01 -0.01 0.18 0.01 -0.01 15 1 -0.02 -0.01 -0.06 -0.25 -0.03 -0.01 -0.19 -0.13 0.00 16 1 -0.08 0.02 0.03 -0.13 -0.06 -0.02 -0.08 0.08 0.09 13 14 15 A A A Frequencies -- 1062.6693 1097.5731 1112.2076 Red. masses -- 2.5092 1.3323 1.2428 Frc consts -- 1.6695 0.9456 0.9058 IR Inten -- 1.8799 29.3647 91.1989 Raman Activ -- 9.8580 0.5232 0.8111 Depolar (P) -- 0.6829 0.1643 0.7433 Depolar (U) -- 0.8116 0.2822 0.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 0.00 0.01 0.10 0.00 -0.01 -0.04 2 6 -0.04 0.00 0.02 -0.03 0.00 -0.05 -0.03 0.10 -0.09 3 6 -0.04 -0.02 -0.02 0.01 0.03 0.00 0.00 -0.01 0.01 4 6 0.19 -0.16 0.03 -0.03 -0.02 0.08 0.00 0.01 0.00 5 6 -0.18 0.16 -0.03 0.01 0.01 -0.09 0.00 -0.01 -0.01 6 6 0.04 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 7 1 -0.03 0.02 0.00 0.26 -0.05 -0.06 0.18 -0.60 0.47 8 1 -0.05 -0.03 0.10 -0.04 -0.07 0.33 0.09 -0.33 0.28 9 1 -0.27 -0.20 0.02 -0.01 -0.13 -0.39 -0.02 0.06 0.23 10 1 0.02 0.48 -0.02 0.06 -0.03 -0.50 -0.01 0.02 0.13 11 1 0.19 -0.21 0.08 0.25 0.10 -0.08 0.00 0.01 -0.01 12 1 0.34 -0.13 0.10 -0.21 -0.21 -0.07 -0.02 0.02 0.00 13 1 -0.19 0.23 -0.09 -0.08 -0.16 0.11 -0.01 -0.02 0.01 14 1 -0.23 0.10 -0.08 0.13 0.20 0.05 -0.01 0.01 0.00 15 1 -0.22 -0.19 0.02 -0.06 -0.06 -0.09 0.00 0.02 0.08 16 1 -0.12 -0.06 0.02 0.25 0.05 -0.08 0.07 -0.23 0.18 16 17 18 A A A Frequencies -- 1117.4789 1164.7716 1171.2046 Red. masses -- 1.2621 1.1543 1.2492 Frc consts -- 0.9286 0.9227 1.0096 IR Inten -- 28.0454 3.1257 2.1133 Raman Activ -- 2.0866 2.0677 6.8469 Depolar (P) -- 0.6376 0.7210 0.7031 Depolar (U) -- 0.7787 0.8379 0.8256 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.10 0.01 -0.01 -0.05 0.02 -0.02 -0.03 2 6 -0.01 -0.04 -0.01 -0.02 0.02 -0.03 0.00 -0.06 0.03 3 6 0.01 0.03 0.01 0.02 -0.04 0.04 -0.01 0.09 -0.05 4 6 -0.03 -0.02 0.05 0.00 0.00 -0.01 -0.02 -0.01 0.01 5 6 0.01 0.00 -0.06 0.00 0.00 0.01 0.01 0.00 -0.02 6 6 -0.01 0.01 0.03 -0.01 0.01 0.07 -0.02 0.02 0.06 7 1 0.15 0.19 -0.23 0.04 0.07 -0.08 0.12 -0.11 0.06 8 1 -0.07 0.07 0.16 0.04 -0.19 0.22 -0.13 0.38 -0.21 9 1 -0.13 0.09 0.66 0.03 -0.04 -0.20 -0.05 -0.08 -0.08 10 1 -0.03 0.10 0.21 -0.05 0.08 0.44 -0.03 0.12 0.24 11 1 0.18 0.06 -0.05 0.06 -0.04 0.03 0.07 0.01 -0.01 12 1 -0.16 -0.15 -0.06 -0.09 0.03 -0.02 -0.03 -0.03 0.00 13 1 -0.03 -0.13 0.08 0.10 -0.01 0.01 0.11 -0.08 0.05 14 1 0.09 0.14 0.04 -0.13 0.02 -0.02 0.03 0.04 0.01 15 1 -0.09 0.02 0.27 0.09 -0.13 -0.63 -0.03 -0.12 -0.40 16 1 0.19 0.15 -0.15 -0.02 0.32 -0.26 0.25 -0.49 0.39 19 20 21 A A A Frequencies -- 1227.0263 1259.8900 1374.6316 Red. masses -- 1.5596 1.6660 1.2976 Frc consts -- 1.3835 1.5581 1.4446 IR Inten -- 0.8226 2.6148 0.9324 Raman Activ -- 1.9628 1.0921 4.4258 Depolar (P) -- 0.3996 0.3127 0.6890 Depolar (U) -- 0.5710 0.4764 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.03 0.05 -0.01 -0.01 0.01 0.00 0.01 2 6 -0.03 0.00 -0.02 0.05 0.04 0.03 0.06 0.02 0.01 3 6 0.03 -0.01 0.04 -0.06 -0.08 -0.05 -0.08 -0.03 -0.06 4 6 -0.02 0.06 -0.07 0.04 0.09 0.07 0.03 0.03 0.07 5 6 0.02 -0.06 0.08 0.03 -0.07 -0.09 0.00 -0.01 0.03 6 6 -0.09 0.05 -0.07 -0.06 0.04 0.07 -0.01 -0.01 -0.05 7 1 0.12 -0.03 -0.02 -0.29 0.01 0.11 -0.13 0.01 0.04 8 1 -0.07 0.06 0.11 0.15 -0.15 -0.23 0.14 -0.13 -0.18 9 1 -0.33 -0.30 -0.01 -0.15 -0.12 0.06 -0.02 -0.02 0.00 10 1 0.03 0.45 -0.11 0.02 0.22 -0.04 0.00 0.04 0.02 11 1 0.01 -0.08 0.07 -0.09 0.29 -0.12 0.51 0.04 0.02 12 1 0.04 0.18 0.00 0.21 -0.18 0.01 -0.48 0.01 -0.11 13 1 0.38 -0.06 0.01 -0.28 -0.17 0.07 0.38 -0.07 0.05 14 1 0.11 -0.23 0.03 0.38 0.08 0.11 -0.43 0.08 -0.08 15 1 -0.42 -0.16 0.10 -0.15 -0.10 -0.17 -0.02 0.02 0.07 16 1 0.11 0.10 -0.07 -0.37 -0.03 -0.02 -0.13 -0.10 0.00 22 23 24 A A A Frequencies -- 1437.0131 1452.7641 1471.8168 Red. masses -- 1.3402 1.1170 1.2395 Frc consts -- 1.6306 1.3889 1.5820 IR Inten -- 2.2305 0.1890 1.3850 Raman Activ -- 5.1542 39.7970 7.2689 Depolar (P) -- 0.4962 0.6532 0.5818 Depolar (U) -- 0.6633 0.7902 0.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.01 2 6 -0.01 -0.03 -0.02 0.02 -0.03 -0.05 0.00 -0.06 -0.07 3 6 0.02 0.05 0.00 -0.02 0.02 0.02 0.03 0.05 0.06 4 6 0.09 -0.05 0.02 0.00 0.01 -0.04 -0.02 0.02 0.04 5 6 0.07 -0.05 0.02 -0.02 0.01 0.04 0.00 -0.01 -0.02 6 6 -0.06 0.03 -0.01 0.01 0.00 0.03 0.02 -0.03 -0.01 7 1 0.08 0.02 -0.07 0.20 -0.03 -0.10 0.32 -0.04 -0.15 8 1 -0.04 0.02 0.09 0.04 -0.04 -0.07 -0.02 0.01 0.01 9 1 -0.10 -0.10 0.01 0.02 0.03 0.02 0.10 0.11 -0.02 10 1 0.02 0.11 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.01 11 1 -0.47 0.15 -0.12 0.45 -0.19 0.12 -0.11 0.12 -0.04 12 1 -0.54 0.19 -0.09 -0.28 0.17 -0.06 0.23 -0.13 0.06 13 1 -0.39 0.12 -0.08 -0.31 0.18 -0.08 0.28 -0.14 0.07 14 1 -0.28 0.07 -0.05 0.47 -0.23 0.10 -0.22 0.12 -0.05 15 1 0.06 0.12 -0.02 -0.01 -0.04 -0.03 -0.20 -0.19 0.04 16 1 -0.19 -0.01 0.10 -0.36 -0.01 0.14 -0.65 0.04 0.24 25 26 27 A A A Frequencies -- 1478.0414 1515.8168 1614.8219 Red. masses -- 1.2544 1.4322 1.1810 Frc consts -- 1.6146 1.9388 1.8145 IR Inten -- 0.8638 1.3156 1.1954 Raman Activ -- 20.8737 7.0791 26.7298 Depolar (P) -- 0.3465 0.3992 0.7050 Depolar (U) -- 0.5147 0.5706 0.8270 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.03 0.02 0.02 0.00 0.01 -0.01 0.00 2 6 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.01 0.01 0.02 3 6 0.00 0.01 0.03 0.00 -0.01 0.00 -0.08 0.01 0.04 4 6 -0.04 0.01 0.00 -0.10 0.01 -0.02 0.02 -0.03 -0.01 5 6 -0.01 0.02 -0.01 0.15 -0.02 0.03 0.01 0.02 -0.01 6 6 -0.05 0.06 -0.02 -0.04 -0.01 0.00 -0.05 -0.05 0.00 7 1 0.12 -0.02 -0.05 0.02 -0.01 0.01 0.47 0.04 -0.12 8 1 0.00 0.00 -0.02 0.02 -0.01 -0.05 0.18 -0.30 -0.43 9 1 -0.26 -0.30 0.03 0.04 0.04 0.00 0.27 0.17 -0.01 10 1 0.00 -0.02 0.00 0.01 0.13 -0.03 -0.03 0.37 -0.08 11 1 0.13 -0.04 0.04 0.35 -0.18 0.12 -0.06 0.13 -0.14 12 1 0.24 -0.11 0.05 0.33 -0.16 0.05 0.08 0.17 0.10 13 1 0.09 0.01 -0.01 -0.54 0.20 -0.10 0.01 -0.09 0.10 14 1 -0.04 0.09 0.00 -0.47 0.16 -0.10 0.01 -0.11 -0.06 15 1 0.58 0.55 -0.04 -0.13 -0.08 0.00 0.14 0.09 0.00 16 1 -0.20 0.01 0.07 0.05 -0.01 -0.01 0.23 0.03 -0.05 28 29 30 A A A Frequencies -- 1617.1721 1645.5538 1656.1693 Red. masses -- 1.1948 1.0710 1.0983 Frc consts -- 1.8410 1.7087 1.7749 IR Inten -- 2.4277 5.3098 5.9533 Raman Activ -- 14.0124 15.9069 1.8178 Depolar (P) -- 0.3430 0.7467 0.5747 Depolar (U) -- 0.5108 0.8550 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.00 -0.03 0.01 0.00 0.00 -0.02 0.01 0.00 4 6 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.04 0.07 -0.01 5 6 0.01 0.04 0.00 0.02 0.06 -0.01 0.01 0.03 -0.01 6 6 -0.06 -0.07 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 7 1 -0.35 -0.03 0.08 -0.04 0.00 0.01 0.10 0.00 -0.02 8 1 -0.13 0.22 0.33 -0.02 0.03 0.04 0.03 -0.06 -0.09 9 1 0.40 0.26 0.00 -0.17 -0.11 0.00 0.04 0.03 0.00 10 1 -0.05 0.54 -0.12 0.03 -0.19 0.04 0.00 0.05 -0.01 11 1 0.08 0.00 -0.01 0.08 0.09 -0.10 -0.29 -0.39 0.46 12 1 -0.05 0.00 0.00 0.04 0.12 0.07 -0.14 -0.56 -0.34 13 1 0.03 -0.09 0.11 -0.24 -0.39 0.47 -0.03 -0.11 0.13 14 1 0.06 -0.13 -0.06 -0.15 -0.56 -0.32 -0.01 -0.15 -0.08 15 1 0.21 0.13 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 16 1 -0.16 -0.02 0.03 -0.03 0.00 0.01 0.03 -0.01 0.01 31 32 33 A A A Frequencies -- 1857.4609 1858.2657 3184.2153 Red. masses -- 4.0074 3.8586 1.0606 Frc consts -- 8.1460 7.8505 6.3360 IR Inten -- 13.6876 7.5594 18.3633 Raman Activ -- 12.8244 26.9435 112.0755 Depolar (P) -- 0.3413 0.0736 0.1483 Depolar (U) -- 0.5090 0.1372 0.2582 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.14 -0.02 0.14 0.27 -0.04 0.00 0.00 0.00 2 6 0.24 -0.08 -0.19 -0.12 0.04 0.09 0.00 0.00 0.00 3 6 -0.28 0.07 0.18 0.14 -0.03 -0.09 0.00 0.00 0.00 4 6 0.04 -0.01 -0.02 -0.03 0.00 0.01 0.00 0.01 0.00 5 6 0.02 0.01 0.00 0.01 0.03 0.00 -0.02 -0.06 -0.01 6 6 -0.09 -0.14 0.02 -0.18 -0.28 0.04 0.00 0.00 0.00 7 1 -0.44 -0.16 -0.05 0.22 0.08 0.02 0.00 0.00 0.00 8 1 0.09 0.28 0.31 -0.05 -0.14 -0.15 0.00 0.00 0.00 9 1 -0.24 -0.04 -0.03 -0.47 -0.08 -0.04 -0.01 0.01 0.00 10 1 0.13 -0.16 0.05 0.25 -0.33 0.10 0.01 0.00 0.00 11 1 -0.13 0.00 0.00 0.08 0.01 -0.01 -0.01 -0.08 -0.08 12 1 0.14 0.02 0.03 -0.05 0.00 0.00 -0.03 -0.03 0.08 13 1 0.07 0.03 -0.03 0.17 0.04 -0.04 0.08 0.60 0.60 14 1 0.05 0.05 0.02 0.16 0.06 0.06 0.14 0.17 -0.43 15 1 0.17 0.03 0.01 0.35 0.06 0.03 0.03 -0.05 0.01 16 1 0.34 0.13 0.04 -0.17 -0.06 -0.02 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 3200.8184 3212.4525 3251.6284 Red. masses -- 1.0680 1.0894 1.1019 Frc consts -- 6.4468 6.6239 6.8642 IR Inten -- 14.6576 19.8455 20.3890 Raman Activ -- 95.1481 63.5798 19.8169 Depolar (P) -- 0.3485 0.7439 0.6524 Depolar (U) -- 0.5169 0.8531 0.7896 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.02 0.05 -0.04 -0.01 -0.03 -0.01 0.01 -0.03 -0.08 5 6 0.00 0.01 0.03 -0.02 0.00 0.08 0.00 0.00 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 9 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.25 -0.27 0.03 0.29 0.30 0.05 0.58 0.57 12 1 -0.25 -0.32 0.74 0.05 0.07 -0.17 -0.14 -0.20 0.41 13 1 -0.03 -0.20 -0.19 -0.05 -0.27 -0.24 0.02 0.13 0.12 14 1 0.08 0.10 -0.22 0.24 0.31 -0.69 -0.07 -0.09 0.20 15 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 16 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.11 -0.12 37 38 39 A A A Frequencies -- 3303.5774 3303.7846 3316.1738 Red. masses -- 1.0740 1.0765 1.0835 Frc consts -- 6.9057 6.9227 7.0206 IR Inten -- 14.7243 27.8529 5.6496 Raman Activ -- 32.7684 52.2665 126.6141 Depolar (P) -- 0.4891 0.6787 0.1578 Depolar (U) -- 0.6569 0.8086 0.2727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.01 0.02 -0.02 0.00 0.01 0.03 -0.03 -0.04 3 6 0.01 0.03 0.04 0.01 0.02 0.03 0.00 0.04 0.04 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 0.01 -0.04 0.05 -0.01 0.00 0.00 0.00 7 1 -0.05 -0.21 -0.25 -0.04 -0.16 -0.18 0.10 0.43 0.51 8 1 0.37 0.14 0.05 0.27 0.10 0.04 -0.37 -0.14 -0.05 9 1 -0.06 0.08 -0.02 0.08 -0.11 0.03 0.01 -0.01 0.00 10 1 0.21 0.03 0.02 -0.30 -0.04 -0.03 -0.02 0.00 0.00 11 1 -0.01 -0.07 -0.07 -0.01 -0.05 -0.05 0.00 -0.03 -0.03 12 1 0.02 0.03 -0.05 0.01 0.02 -0.03 0.02 0.02 -0.04 13 1 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.02 -0.01 14 1 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 15 1 -0.31 0.40 -0.12 0.44 -0.57 0.17 0.01 -0.01 0.00 16 1 -0.11 -0.40 -0.46 -0.08 -0.27 -0.31 -0.11 -0.39 -0.45 40 41 42 A A A Frequencies -- 3327.9396 3385.8503 3395.2806 Red. masses -- 1.0730 1.1140 1.1134 Frc consts -- 7.0019 7.5240 7.5623 IR Inten -- 8.1774 22.7242 23.3293 Raman Activ -- 155.1658 71.0507 57.7852 Depolar (P) -- 0.1240 0.5879 0.6637 Depolar (U) -- 0.2207 0.7405 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.01 0.00 0.00 0.00 -0.09 0.04 -0.02 2 6 0.00 0.00 0.00 -0.07 -0.05 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 0.00 0.01 0.01 0.08 0.39 0.46 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 0.72 0.26 0.08 -0.01 0.00 0.00 9 1 -0.36 0.52 -0.15 0.01 -0.01 0.00 0.39 -0.60 0.17 10 1 0.65 0.08 0.06 0.01 0.00 0.00 0.64 0.10 0.06 11 1 0.00 0.01 0.01 0.01 0.02 0.02 0.00 -0.01 -0.01 12 1 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.22 -0.29 0.09 0.00 0.00 0.00 0.07 -0.10 0.03 16 1 0.00 0.00 0.00 0.03 0.11 0.13 0.00 0.00 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 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 -- 156.280821170.432071242.81605 X 0.99999 0.00382 -0.00287 Y -0.00374 0.99958 0.02882 Z 0.00298 -0.02881 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55422 0.07400 0.06969 Rotational constants (GHZ): 11.54807 1.54194 1.45214 Zero-point vibrational energy 402015.6 (Joules/Mol) 96.08404 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.10 141.80 221.31 311.46 498.43 (Kelvin) 675.35 869.58 895.70 1020.04 1248.09 1371.74 1453.17 1528.94 1579.16 1600.22 1607.80 1675.84 1685.10 1765.42 1812.70 1977.79 2067.54 2090.20 2117.61 2126.57 2180.92 2323.37 2326.75 2367.58 2382.86 2672.47 2673.63 4581.37 4605.26 4622.00 4678.36 4753.11 4753.40 4771.23 4788.16 4871.48 4885.05 Zero-point correction= 0.153120 (Hartree/Particle) Thermal correction to Energy= 0.160008 Thermal correction to Enthalpy= 0.160952 Thermal correction to Gibbs Free Energy= 0.122059 Sum of electronic and zero-point Energies= -231.537851 Sum of electronic and thermal Energies= -231.530962 Sum of electronic and thermal Enthalpies= -231.530018 Sum of electronic and thermal Free Energies= -231.568912 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.407 23.348 81.859 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.922 Vibrational 98.629 17.387 15.808 Vibration 1 0.601 1.959 3.743 Vibration 2 0.604 1.950 3.483 Vibration 3 0.619 1.898 2.624 Vibration 4 0.645 1.816 1.988 Vibration 5 0.724 1.583 1.182 Vibration 6 0.826 1.318 0.739 Vibration 7 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.719575D-56 -56.142924 -129.273859 Total V=0 0.193680D+15 14.287084 32.897226 Vib (Bot) 0.144246D-68 -68.840897 -158.512023 Vib (Bot) 1 0.238527D+01 0.377538 0.869313 Vib (Bot) 2 0.208296D+01 0.318681 0.733791 Vib (Bot) 3 0.131679D+01 0.119517 0.275198 Vib (Bot) 4 0.915077D+00 -0.038542 -0.088747 Vib (Bot) 5 0.533808D+00 -0.272615 -0.627719 Vib (Bot) 6 0.359531D+00 -0.444264 -1.022956 Vib (Bot) 7 0.245944D+00 -0.609163 -1.402649 Vib (V=0) 0.388249D+02 1.589111 3.659063 Vib (V=0) 1 0.293711D+01 0.467921 1.077427 Vib (V=0) 2 0.264213D+01 0.421955 0.971586 Vib (V=0) 3 0.190852D+01 0.280698 0.646330 Vib (V=0) 4 0.154277D+01 0.188301 0.433579 Vib (V=0) 5 0.123140D+01 0.090400 0.208155 Vib (V=0) 6 0.111584D+01 0.047603 0.109610 Vib (V=0) 7 0.105722D+01 0.024163 0.055638 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.170677D+06 5.232176 12.047530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015222 0.000018908 0.000004461 2 6 -0.000009480 0.000011471 0.000004393 3 6 -0.000005809 0.000046969 -0.000024964 4 6 0.000007773 -0.000044008 0.000025354 5 6 0.000011576 -0.000011927 -0.000023179 6 6 -0.000006591 0.000013642 0.000037277 7 1 -0.000000325 -0.000000477 0.000000515 8 1 0.000006208 -0.000013456 0.000006157 9 1 -0.000001244 -0.000001584 -0.000000504 10 1 0.000002166 -0.000002404 -0.000011192 11 1 -0.000006729 -0.000001232 0.000000496 12 1 -0.000005404 -0.000002526 -0.000007864 13 1 -0.000019960 -0.000003768 0.000002422 14 1 0.000003363 0.000006173 -0.000010826 15 1 0.000001580 -0.000006246 -0.000005443 16 1 0.000007654 -0.000009535 0.000002897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046969 RMS 0.000014536 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 --- 0.00066 0.00103 0.00147 0.00432 0.01256 Eigenvalues --- 0.01675 0.02110 0.03344 0.03841 0.04295 Eigenvalues --- 0.05796 0.06091 0.06557 0.07461 0.07746 Eigenvalues --- 0.08766 0.09304 0.10959 0.12281 0.14164 Eigenvalues --- 0.14318 0.17355 0.17476 0.20757 0.22109 Eigenvalues --- 0.24507 0.27217 0.28481 0.35300 0.47805 Eigenvalues --- 0.53823 0.63711 0.69144 0.79878 0.83491 Eigenvalues --- 0.84490 0.89584 0.95106 1.05824 1.07202 Eigenvalues --- 1.69983 1.70404 Angle between quadratic step and forces= 58.45 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000024 0.000006 0.000002 0.000007 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.79454 0.00002 0.00000 0.00003 0.00003 -4.79452 Y1 -1.37281 0.00002 0.00000 0.00008 0.00008 -1.37273 Z1 -0.00730 0.00000 0.00000 0.00010 0.00014 -0.00716 X2 5.31595 -0.00001 0.00000 -0.00004 -0.00005 5.31590 Y2 -0.48582 0.00001 0.00000 0.00015 0.00020 -0.48562 Z2 -0.74916 0.00000 0.00000 -0.00003 -0.00006 -0.74922 X3 3.46606 -0.00001 0.00000 -0.00005 -0.00004 3.46602 Y3 0.20852 0.00005 0.00000 0.00018 0.00021 0.20873 Z3 0.76110 -0.00002 0.00000 -0.00006 -0.00008 0.76102 X4 0.76298 0.00001 0.00000 0.00002 0.00002 0.76300 Y4 -0.67616 -0.00004 0.00000 -0.00012 -0.00009 -0.67625 Z4 0.53600 0.00003 0.00000 0.00001 0.00001 0.53601 X5 -1.00391 0.00001 0.00000 0.00002 0.00001 -1.00390 Y5 1.54315 -0.00001 0.00000 -0.00011 -0.00009 1.54306 Z5 -0.14413 -0.00002 0.00000 -0.00012 -0.00011 -0.14424 X6 -3.77630 -0.00001 0.00000 -0.00001 -0.00002 -3.77632 Y6 0.87194 0.00001 0.00000 0.00008 0.00009 0.87202 Z6 -0.34369 0.00004 0.00000 0.00017 0.00020 -0.34349 X7 5.01911 0.00000 0.00000 -0.00012 -0.00013 5.01898 Y7 -1.79210 0.00000 0.00000 0.00029 0.00034 -1.79177 Z7 -2.27537 0.00000 0.00000 -0.00014 -0.00017 -2.27553 X8 7.20468 0.00001 0.00000 0.00011 0.00010 7.20478 Y8 0.21798 -0.00001 0.00000 -0.00033 -0.00028 0.21770 Z8 -0.52189 0.00001 0.00000 0.00025 0.00021 -0.52168 X9 -3.70315 0.00000 0.00000 0.00001 0.00002 -3.70313 Y9 -3.01478 0.00000 0.00000 0.00007 0.00008 -3.01470 Z9 0.46340 0.00000 0.00000 0.00010 0.00013 0.46353 X10 -6.79417 0.00000 0.00000 0.00007 0.00007 -6.79410 Y10 -1.65808 0.00000 0.00000 -0.00001 -0.00001 -1.65809 Z10 -0.19378 -0.00001 0.00000 -0.00022 -0.00017 -0.19395 X11 0.62352 -0.00001 0.00000 0.00003 0.00003 0.62355 Y11 -2.13078 0.00000 0.00000 -0.00014 -0.00012 -2.13089 Z11 -0.89914 0.00000 0.00000 0.00004 0.00004 -0.89911 X12 0.15836 -0.00001 0.00000 -0.00001 0.00001 0.15837 Y12 -1.48935 0.00000 0.00000 -0.00009 -0.00007 -1.48942 Z12 2.32040 -0.00001 0.00000 -0.00001 0.00000 2.32039 X13 -0.79259 -0.00002 0.00000 -0.00006 -0.00007 -0.79266 Y13 3.02515 0.00000 0.00000 -0.00005 -0.00003 3.02512 Z13 1.26446 0.00000 0.00000 -0.00017 -0.00016 1.26430 X14 -0.38760 0.00000 0.00000 -0.00004 -0.00006 -0.38766 Y14 2.34743 0.00001 0.00000 -0.00018 -0.00016 2.34727 Z14 -1.92998 -0.00001 0.00000 -0.00021 -0.00020 -1.93018 X15 -4.98571 0.00000 0.00000 0.00002 0.00001 -4.98571 Y15 2.43902 -0.00001 0.00000 0.00002 0.00003 2.43905 Z15 -0.81542 -0.00001 0.00000 -0.00004 0.00000 -0.81542 X16 3.83608 0.00001 0.00000 0.00007 0.00008 3.83616 Y16 1.52261 -0.00001 0.00000 -0.00021 -0.00018 1.52243 Z16 2.27041 0.00000 0.00000 0.00023 0.00021 2.27062 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.330535D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 17:35:08 2014.