Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6432. 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 29-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Conformations\ANTI2_vi brations.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------- 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=2,75=-5,140=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; ----------------- Anti 2_vibrations ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95606 -0.21907 0.14665 H 2.97482 -1.29355 0.15297 H 3.87266 0.27434 0.40836 C 1.87016 0.45428 -0.16917 H 1.89031 1.53103 -0.16491 C 0.54392 -0.16945 -0.52775 H 0.20985 0.19885 -1.49266 H 0.6493 -1.24639 -0.60367 C -0.54392 0.16945 0.52775 H -0.6493 1.24639 0.60367 H -0.20985 -0.19884 1.49267 C -1.87016 -0.45428 0.16917 H -1.89031 -1.53102 0.16491 C -2.95606 0.21906 -0.14664 H -2.97482 1.29354 -0.15297 H -3.87266 -0.27435 -0.40837 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 2.956059 -0.219068 0.146645 2 1 0 2.974820 -1.293546 0.152965 3 1 0 3.872663 0.274344 0.408360 4 6 0 1.870160 0.454283 -0.169166 5 1 0 1.890309 1.531025 -0.164909 6 6 0 0.543919 -0.169449 -0.527748 7 1 0 0.209853 0.198851 -1.492664 8 1 0 0.649302 -1.246389 -0.603666 9 6 0 -0.543919 0.169453 0.527749 10 1 0 -0.649302 1.246393 0.603665 11 1 0 -0.209852 -0.198844 1.492666 12 6 0 -1.870159 -0.454281 0.169165 13 1 0 -1.890309 -1.531023 0.164911 14 6 0 -2.956060 0.219063 -0.146644 15 1 0 -2.974824 1.293541 -0.152967 16 1 0 -3.872659 -0.274353 -0.408369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074660 0.000000 3 H 1.073365 1.824727 0.000000 4 C 1.316174 2.092594 2.091873 0.000000 5 H 2.072611 3.042270 2.416115 1.076939 0.000000 6 C 2.505132 2.763375 3.486228 1.508820 2.199098 7 H 3.225467 3.546884 4.127441 2.138577 2.522212 8 H 2.634290 2.445966 3.704981 2.138123 3.073538 9 C 3.542038 3.829145 4.419440 2.528754 2.873868 10 H 3.918555 4.448447 4.629383 2.751798 2.668585 11 H 3.440229 3.624266 4.250477 2.741297 3.186013 12 C 4.831999 4.917159 5.793800 3.863928 4.265462 13 H 5.020841 4.870936 6.044044 4.265463 4.876268 14 C 5.935582 6.128058 6.851463 4.832001 5.020844 15 H 6.128061 6.494989 6.945641 4.917162 4.870940 16 H 6.851459 6.945633 7.807569 5.793798 6.044044 6 7 8 9 10 6 C 0.000000 7 H 1.085499 0.000000 8 H 1.084744 1.752755 0.000000 9 C 1.553165 2.156642 2.169904 0.000000 10 H 2.169903 2.496014 3.059082 1.084744 0.000000 11 H 2.156643 3.040807 2.496018 1.085499 1.752755 12 C 2.528753 2.741297 2.751797 1.508820 2.138124 13 H 2.873870 3.186016 2.668586 2.199099 3.073539 14 C 3.542038 3.440230 3.918553 2.505133 2.634294 15 H 3.829145 3.624266 4.448445 2.763376 2.445970 16 H 4.419436 4.250473 4.629376 3.486229 3.704985 11 12 13 14 15 11 H 0.000000 12 C 2.138580 0.000000 13 H 2.522215 1.076939 0.000000 14 C 3.225468 1.316172 2.072605 0.000000 15 H 3.546885 2.092591 3.042266 1.074660 0.000000 16 H 4.127444 2.091871 2.416109 1.073365 1.824727 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 2.956059 -0.219068 0.146645 2 1 0 2.974820 -1.293546 0.152965 3 1 0 3.872663 0.274344 0.408360 4 6 0 1.870160 0.454283 -0.169166 5 1 0 1.890309 1.531025 -0.164909 6 6 0 0.543919 -0.169449 -0.527748 7 1 0 0.209853 0.198851 -1.492664 8 1 0 0.649302 -1.246389 -0.603666 9 6 0 -0.543919 0.169453 0.527749 10 1 0 -0.649302 1.246393 0.603665 11 1 0 -0.209852 -0.198844 1.492666 12 6 0 -1.870159 -0.454281 0.169165 13 1 0 -1.890309 -1.531023 0.164911 14 6 0 -2.956060 0.219063 -0.146644 15 1 0 -2.974824 1.293541 -0.152967 16 1 0 -3.872659 -0.274353 -0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8984435 1.3639987 1.3468005 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 213.0955798542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692535167 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= 6.11D-05 1.42D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.02D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-11 9.43D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.40D-12 5.18D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.13D-13 6.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.81D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 9.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-12 2.72D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05403 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63806 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92870 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11892 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98569 2.16370 2.22783 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195599 0.399803 0.396011 0.544540 -0.040977 -0.080131 2 H 0.399803 0.469523 -0.021665 -0.054799 0.002309 -0.001949 3 H 0.396011 -0.021665 0.466158 -0.051146 -0.002115 0.002629 4 C 0.544540 -0.054799 -0.051146 5.268920 0.398249 0.273797 5 H -0.040977 0.002309 -0.002115 0.398249 0.459279 -0.040139 6 C -0.080131 -0.001949 0.002629 0.273797 -0.040139 5.462853 7 H 0.000955 0.000058 -0.000059 -0.045537 -0.000554 0.382627 8 H 0.001782 0.002262 0.000055 -0.049618 0.002210 0.391661 9 C 0.000757 0.000056 -0.000070 -0.082155 -0.000138 0.234722 10 H 0.000182 0.000003 0.000000 -0.000101 0.001402 -0.043475 11 H 0.000921 0.000062 -0.000010 0.000962 0.000209 -0.049128 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082155 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000757 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000955 0.001782 0.000757 0.000182 0.000921 -0.000055 2 H 0.000058 0.002262 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045537 -0.049618 -0.082155 -0.000101 0.000962 0.004458 5 H -0.000554 0.002210 -0.000138 0.001402 0.000209 -0.000032 6 C 0.382627 0.391661 0.234722 -0.043475 -0.049128 -0.082155 7 H 0.501005 -0.022558 -0.049128 -0.001042 0.003368 0.000962 8 H -0.022558 0.499208 -0.043475 0.002810 -0.001042 -0.000101 9 C -0.049128 -0.043475 5.462852 0.391661 0.382627 0.273797 10 H -0.001042 0.002810 0.391661 0.499208 -0.022558 -0.049618 11 H 0.003368 -0.001042 0.382627 -0.022558 0.501004 -0.045537 12 C 0.000962 -0.000101 0.273797 -0.049618 -0.045537 5.268920 13 H 0.000209 0.001402 -0.040138 0.002210 -0.000554 0.398250 14 C 0.000921 0.000182 -0.080130 0.001782 0.000955 0.544540 15 H 0.000062 0.000003 -0.001949 0.002262 0.000058 -0.054800 16 H -0.000010 0.000000 0.002629 0.000055 -0.000059 -0.051147 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000757 0.000056 -0.000070 7 H 0.000209 0.000921 0.000062 -0.000010 8 H 0.001402 0.000182 0.000003 0.000000 9 C -0.040138 -0.080130 -0.001949 0.002629 10 H 0.002210 0.001782 0.002262 0.000055 11 H -0.000554 0.000955 0.000058 -0.000059 12 C 0.398250 0.544540 -0.054800 -0.051147 13 H 0.459279 -0.040978 0.002309 -0.002115 14 C -0.040978 5.195599 0.399803 0.396011 15 H 0.002309 0.399803 0.469523 -0.021665 16 H -0.002115 0.396011 -0.021665 0.466158 Mulliken charges: 1 1 C -0.419390 2 H 0.204340 3 H 0.210212 4 C -0.207482 5 H 0.220296 6 C -0.451917 7 H 0.228722 8 H 0.215219 9 C -0.451917 10 H 0.215219 11 H 0.228722 12 C -0.207481 13 H 0.220296 14 C -0.419390 15 H 0.204339 16 H 0.210212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004838 4 C 0.012814 6 C -0.007976 9 C -0.007976 12 C 0.012814 14 C -0.004838 APT charges: 1 1 C -0.143461 2 H 0.036945 3 H 0.029272 4 C 0.024175 5 H 0.011311 6 C 0.081227 7 H -0.018745 8 H -0.020723 9 C 0.081227 10 H -0.020724 11 H -0.018745 12 C 0.024175 13 H 0.011310 14 C -0.143461 15 H 0.036945 16 H 0.029272 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077243 4 C 0.035486 6 C 0.041758 9 C 0.041758 12 C 0.035485 14 C -0.077243 Electronic spatial extent (au): = 910.1951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9009 YY= -36.1926 ZZ= -42.0935 XY= -0.0384 XZ= 1.6264 YZ= -0.2348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1614 YY= 2.8697 ZZ= -3.0312 XY= -0.0384 XZ= 1.6264 YZ= -0.2348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0612 YYYY= -93.2269 ZZZZ= -87.8635 XXXY= 3.8773 XXXZ= 36.2299 YYYX= -1.7139 YYYZ= -0.1124 ZZZX= 1.0239 ZZZY= -1.3293 XXYY= -183.1781 XXZZ= -217.8666 YYZZ= -33.4109 XXYZ= 1.2663 YYXZ= 0.6125 ZZXY= -0.2016 N-N= 2.130955798542D+02 E-N=-9.643661394036D+02 KE= 2.312827422539D+02 Exact polarizability: 85.793 -10.686 54.911 11.174 -2.513 32.648 Approx polarizability: 61.360 -9.981 50.815 9.485 -3.053 29.393 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 --- -3.2299 -1.3438 -0.0003 0.0007 0.0007 7.1791 Low frequencies --- 71.6065 85.6639 116.4277 Diagonal vibrational polarizability: 1.3838931 0.6880731 4.7889841 Diagonal vibrational hyperpolarizability: 0.0017758 -0.0003330 -0.0002228 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 -- 71.6065 85.6639 116.4275 Red. masses -- 2.6572 2.7310 2.4552 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0636 0.0000 Raman Activ -- 0.0000 0.0000 12.3530 Depolar (P) -- 0.7455 0.7366 0.7423 Depolar (U) -- 0.8542 0.8483 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.21 0.05 0.18 -0.03 0.13 0.02 -0.10 2 1 -0.10 0.03 0.45 0.20 0.18 0.06 0.24 0.02 -0.27 3 1 -0.07 0.05 0.24 -0.01 0.33 -0.12 0.11 0.07 -0.11 4 6 0.02 0.00 -0.10 -0.06 0.00 -0.04 0.03 -0.04 0.12 5 1 0.06 0.00 -0.33 -0.20 0.01 -0.13 -0.06 -0.04 0.29 6 6 0.04 -0.03 -0.12 0.00 -0.18 0.07 0.06 -0.09 0.10 7 1 0.04 -0.05 -0.13 -0.06 -0.30 0.04 0.18 -0.25 -0.01 8 1 0.06 -0.03 -0.09 0.11 -0.18 0.16 0.07 -0.10 0.28 9 6 0.04 -0.03 -0.12 0.00 -0.18 0.07 -0.06 0.09 -0.10 10 1 0.06 -0.03 -0.09 0.11 -0.18 0.16 -0.07 0.10 -0.28 11 1 0.04 -0.05 -0.13 -0.06 -0.30 0.04 -0.18 0.25 0.01 12 6 0.02 0.00 -0.10 -0.06 0.00 -0.04 -0.03 0.04 -0.12 13 1 0.06 0.00 -0.33 -0.20 0.01 -0.13 0.06 0.04 -0.29 14 6 -0.05 0.03 0.21 0.05 0.18 -0.03 -0.13 -0.02 0.10 15 1 -0.10 0.03 0.45 0.20 0.18 0.06 -0.24 -0.02 0.27 16 1 -0.07 0.05 0.24 -0.01 0.33 -0.12 -0.11 -0.07 0.11 4 5 6 A A A Frequencies -- 248.9397 376.4722 444.7365 Red. masses -- 1.7810 2.5300 1.9619 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4337 0.0000 0.0000 Raman Activ -- 0.0000 11.2716 6.8873 Depolar (P) -- 0.7272 0.4791 0.5543 Depolar (U) -- 0.8420 0.6478 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.16 0.00 0.02 -0.07 -0.05 -0.04 2 1 0.16 0.04 -0.27 0.12 0.00 0.28 -0.37 -0.06 0.02 3 1 -0.09 0.10 0.27 0.21 0.02 -0.17 0.09 -0.29 -0.15 4 6 -0.04 -0.02 0.10 0.17 0.00 -0.04 0.03 0.15 0.02 5 1 -0.17 -0.01 0.41 0.29 0.00 -0.28 0.14 0.14 -0.10 6 6 0.03 -0.04 -0.14 0.06 0.08 0.00 0.07 0.03 0.08 7 1 0.10 0.05 -0.13 0.10 0.22 0.04 0.09 -0.18 -0.01 8 1 0.04 -0.03 -0.20 0.04 0.09 -0.17 0.23 0.04 0.24 9 6 0.03 -0.04 -0.14 -0.06 -0.08 0.00 -0.07 -0.03 -0.08 10 1 0.04 -0.03 -0.20 -0.04 -0.09 0.17 -0.23 -0.04 -0.24 11 1 0.10 0.05 -0.13 -0.10 -0.22 -0.04 -0.09 0.18 0.01 12 6 -0.04 -0.02 0.10 -0.17 0.00 0.04 -0.03 -0.15 -0.02 13 1 -0.17 -0.01 0.41 -0.29 0.00 0.28 -0.14 -0.14 0.10 14 6 0.01 0.04 0.03 -0.16 0.00 -0.02 0.07 0.05 0.04 15 1 0.16 0.04 -0.27 -0.12 0.00 -0.28 0.37 0.06 -0.02 16 1 -0.09 0.10 0.27 -0.21 -0.02 0.17 -0.09 0.29 0.15 7 8 9 A A A Frequencies -- 505.4769 682.2463 744.7797 Red. masses -- 1.9487 1.5752 1.4536 Frc consts -- 0.2934 0.4320 0.4750 IR Inten -- 2.7359 0.0000 32.9321 Raman Activ -- 0.0000 23.8404 0.0000 Depolar (P) -- 0.6010 0.5529 0.6620 Depolar (U) -- 0.7507 0.7121 0.7967 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 2 1 0.32 0.03 0.18 0.05 -0.01 -0.31 0.15 -0.01 -0.27 3 1 0.02 0.26 -0.10 -0.07 -0.08 0.50 -0.14 0.04 0.48 4 6 0.00 -0.13 0.00 0.09 0.04 -0.10 0.04 -0.02 -0.12 5 1 0.02 -0.13 -0.10 0.03 0.04 0.21 -0.01 -0.01 0.18 6 6 -0.10 0.06 -0.01 0.03 -0.02 -0.06 -0.03 0.03 0.05 7 1 -0.05 0.28 0.06 -0.09 -0.18 -0.08 -0.16 -0.14 0.03 8 1 -0.29 0.06 -0.20 0.10 -0.02 0.10 -0.07 0.01 0.21 9 6 -0.10 0.06 -0.01 -0.03 0.02 0.06 -0.03 0.03 0.05 10 1 -0.29 0.06 -0.20 -0.10 0.02 -0.10 -0.07 0.01 0.21 11 1 -0.05 0.28 0.06 0.09 0.18 0.08 -0.16 -0.14 0.03 12 6 0.00 -0.13 0.00 -0.09 -0.04 0.10 0.04 -0.02 -0.12 13 1 0.02 -0.13 -0.10 -0.03 -0.04 -0.21 -0.01 -0.01 0.18 14 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 0.32 0.03 0.18 -0.05 0.01 0.31 0.15 -0.01 -0.27 16 1 0.02 0.26 -0.10 0.07 0.08 -0.50 -0.14 0.04 0.48 10 11 12 A A A Frequencies -- 854.3997 975.5739 1027.9210 Red. masses -- 1.2445 2.9019 1.7786 Frc consts -- 0.5353 1.6272 1.1073 IR Inten -- 5.0256 0.3733 0.0000 Raman Activ -- 0.0000 0.0000 9.7859 Depolar (P) -- 0.7480 0.6369 0.2250 Depolar (U) -- 0.8558 0.7782 0.3673 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 0.06 0.04 0.03 2 1 0.09 -0.01 0.07 0.25 -0.01 0.05 -0.34 0.03 -0.05 3 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 0.30 -0.34 -0.10 4 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 0.03 0.05 0.05 5 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 -0.18 0.05 -0.03 6 6 -0.05 0.05 -0.06 0.19 0.10 0.05 -0.06 -0.11 -0.08 7 1 0.15 -0.38 -0.28 0.25 0.06 0.02 -0.08 0.04 -0.02 8 1 -0.04 0.01 0.45 0.13 0.09 0.13 -0.22 -0.12 -0.16 9 6 -0.05 0.05 -0.06 0.19 0.10 0.05 0.06 0.11 0.08 10 1 -0.04 0.01 0.45 0.13 0.09 0.13 0.22 0.12 0.16 11 1 0.15 -0.38 -0.28 0.25 0.06 0.02 0.08 -0.04 0.02 12 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 -0.03 -0.05 -0.05 13 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 0.18 -0.05 0.03 14 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 -0.06 -0.04 -0.03 15 1 0.09 -0.01 0.07 0.25 -0.01 0.05 0.34 -0.03 0.05 16 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 -0.30 0.34 0.10 13 14 15 A A A Frequencies -- 1049.9807 1094.9929 1112.1205 Red. masses -- 2.8600 1.6633 1.2408 Frc consts -- 1.8577 1.1750 0.9041 IR Inten -- 0.0000 0.0000 152.9927 Raman Activ -- 14.4122 9.4585 0.0000 Depolar (P) -- 0.5897 0.2226 0.5976 Depolar (U) -- 0.7419 0.3641 0.7481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 0.02 0.03 -0.05 0.03 0.00 -0.10 2 1 -0.11 0.02 -0.02 -0.20 0.02 0.05 -0.15 0.00 0.56 3 1 -0.06 0.00 0.01 -0.04 -0.12 0.43 -0.10 0.01 0.31 4 6 -0.04 -0.04 -0.02 0.01 -0.01 -0.04 0.00 0.00 0.01 5 1 -0.21 -0.05 -0.11 -0.16 -0.01 -0.08 -0.05 0.00 0.22 6 6 0.25 -0.08 -0.09 -0.01 -0.01 0.16 0.00 0.00 0.00 7 1 0.42 0.19 -0.05 0.12 0.26 0.21 0.00 -0.01 -0.01 8 1 0.16 -0.07 -0.31 -0.21 -0.01 -0.13 0.02 0.00 0.00 9 6 -0.25 0.08 0.09 0.01 0.01 -0.16 0.00 0.00 0.00 10 1 -0.16 0.07 0.31 0.21 0.01 0.13 0.02 0.00 0.00 11 1 -0.42 -0.19 0.05 -0.12 -0.26 -0.21 0.00 -0.01 -0.01 12 6 0.04 0.04 0.02 -0.01 0.01 0.04 0.00 0.00 0.01 13 1 0.21 0.05 0.11 0.16 0.01 0.08 -0.05 0.00 0.22 14 6 0.05 -0.02 0.02 -0.02 -0.03 0.05 0.03 0.00 -0.10 15 1 0.11 -0.02 0.02 0.20 -0.02 -0.05 -0.15 0.00 0.56 16 1 0.06 0.00 -0.01 0.04 0.12 -0.43 -0.10 0.01 0.31 16 17 18 A A A Frequencies -- 1113.6834 1160.2092 1175.0255 Red. masses -- 1.2587 1.1754 1.3865 Frc consts -- 0.9198 0.9322 1.1279 IR Inten -- 0.0000 1.9392 0.0000 Raman Activ -- 4.5725 0.0000 18.1937 Depolar (P) -- 0.5602 0.7442 0.6277 Depolar (U) -- 0.7181 0.8533 0.7713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.09 0.03 0.03 -0.04 -0.02 0.00 0.05 2 1 0.12 0.01 -0.58 -0.15 0.02 -0.15 -0.05 0.00 0.08 3 1 0.07 -0.03 -0.18 0.00 -0.13 0.35 0.10 -0.01 -0.34 4 6 0.00 -0.01 -0.02 -0.03 -0.03 0.05 0.03 -0.01 -0.10 5 1 0.02 -0.01 -0.28 -0.07 -0.03 -0.48 -0.20 -0.01 0.54 6 6 0.00 0.00 0.05 0.02 0.01 0.01 0.01 0.00 0.05 7 1 0.04 0.09 0.07 0.19 0.05 -0.04 0.02 0.06 0.07 8 1 -0.07 0.00 -0.02 -0.16 -0.01 0.06 -0.02 0.01 -0.05 9 6 0.00 0.00 -0.05 0.02 0.01 0.01 -0.01 0.00 -0.05 10 1 0.07 0.00 0.02 -0.16 -0.01 0.06 0.02 -0.01 0.05 11 1 -0.04 -0.09 -0.07 0.19 0.05 -0.04 -0.02 -0.06 -0.07 12 6 0.00 0.01 0.02 -0.03 -0.03 0.05 -0.03 0.01 0.10 13 1 -0.02 0.01 0.28 -0.07 -0.03 -0.48 0.20 0.01 -0.54 14 6 0.03 -0.01 -0.09 0.03 0.03 -0.04 0.02 0.00 -0.05 15 1 -0.12 -0.01 0.58 -0.15 0.02 -0.15 0.05 0.00 -0.08 16 1 -0.07 0.03 0.18 0.00 -0.13 0.35 -0.10 0.01 0.34 19 20 21 A A A Frequencies -- 1177.2457 1305.5614 1377.4019 Red. masses -- 1.2544 1.9287 1.3247 Frc consts -- 1.0242 1.9370 1.4808 IR Inten -- 9.6474 0.0000 1.8052 Raman Activ -- 0.0000 4.8394 0.0000 Depolar (P) -- 0.6150 0.7367 0.7439 Depolar (U) -- 0.7616 0.8484 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.03 -0.06 -0.05 -0.02 -0.04 -0.02 -0.01 2 1 0.28 -0.03 -0.01 0.27 -0.04 0.07 0.10 -0.01 0.01 3 1 -0.20 0.20 0.15 -0.21 0.26 -0.05 -0.13 0.15 -0.02 4 6 0.01 0.05 0.06 0.06 0.11 0.02 0.05 0.06 -0.02 5 1 0.38 0.04 -0.25 0.30 0.11 0.08 0.08 0.06 0.08 6 6 -0.03 -0.02 -0.01 -0.01 -0.14 0.02 -0.02 -0.06 0.03 7 1 -0.16 -0.02 0.03 -0.02 0.16 0.13 0.48 0.12 -0.08 8 1 0.24 0.01 -0.10 -0.16 -0.13 -0.27 -0.40 -0.09 -0.02 9 6 -0.03 -0.02 -0.01 0.01 0.14 -0.02 -0.02 -0.06 0.03 10 1 0.24 0.01 -0.09 0.16 0.13 0.27 -0.40 -0.09 -0.02 11 1 -0.16 -0.02 0.03 0.02 -0.16 -0.13 0.48 0.12 -0.08 12 6 0.01 0.05 0.06 -0.06 -0.11 -0.02 0.05 0.06 -0.02 13 1 0.38 0.04 -0.25 -0.30 -0.11 -0.08 0.08 0.06 0.08 14 6 -0.02 -0.05 -0.03 0.06 0.05 0.02 -0.04 -0.02 -0.01 15 1 0.28 -0.03 -0.01 -0.27 0.04 -0.07 0.10 -0.01 0.01 16 1 -0.20 0.20 0.15 0.21 -0.26 0.05 -0.13 0.15 -0.02 22 23 24 A A A Frequencies -- 1429.6171 1443.3436 1469.5577 Red. masses -- 1.2821 1.1094 1.2538 Frc consts -- 1.5438 1.3617 1.5954 IR Inten -- 0.3769 0.0000 1.1970 Raman Activ -- 0.0000 75.1188 0.0000 Depolar (P) -- 0.5842 0.5871 0.2490 Depolar (U) -- 0.7376 0.7398 0.3988 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.03 0.03 -0.01 0.03 -0.08 0.01 2 1 -0.07 0.02 -0.05 -0.14 0.04 -0.04 0.30 -0.08 0.08 3 1 0.05 -0.08 0.05 -0.05 0.06 -0.01 0.01 -0.03 0.01 4 6 -0.02 -0.04 -0.04 0.02 -0.01 -0.01 0.00 0.06 -0.01 5 1 0.14 -0.04 0.07 0.26 -0.02 0.10 -0.56 0.08 -0.15 6 6 -0.08 0.01 0.05 -0.02 0.02 -0.03 -0.02 0.01 0.01 7 1 0.42 0.03 -0.12 0.43 -0.01 -0.20 0.09 0.02 -0.03 8 1 0.47 0.07 -0.14 -0.37 -0.02 0.17 0.17 0.04 -0.02 9 6 -0.08 0.01 0.05 0.02 -0.02 0.03 -0.02 0.01 0.01 10 1 0.47 0.07 -0.14 0.37 0.02 -0.17 0.17 0.04 -0.02 11 1 0.42 0.03 -0.12 -0.43 0.01 0.20 0.09 0.02 -0.03 12 6 -0.02 -0.04 -0.04 -0.02 0.01 0.01 0.00 0.06 -0.01 13 1 0.14 -0.04 0.07 -0.26 0.02 -0.10 -0.56 0.08 -0.15 14 6 0.01 0.03 0.01 0.03 -0.03 0.01 0.03 -0.08 0.01 15 1 -0.07 0.02 -0.05 0.14 -0.04 0.04 0.30 -0.08 0.08 16 1 0.05 -0.08 0.05 0.05 -0.06 0.01 0.01 -0.03 0.01 25 26 27 A A A Frequencies -- 1471.1421 1497.4329 1613.7806 Red. masses -- 1.2667 1.3058 1.1759 Frc consts -- 1.6152 1.7251 1.8042 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4117 9.9803 42.5052 Depolar (P) -- 0.2656 0.5644 0.4638 Depolar (U) -- 0.4197 0.7216 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 2 1 -0.26 0.07 -0.07 0.05 0.00 -0.02 0.40 0.01 0.12 3 1 0.03 -0.03 0.01 0.03 -0.06 0.03 0.22 -0.42 0.07 4 6 -0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 0.02 -0.02 5 1 0.52 -0.08 0.14 0.04 0.00 0.00 0.18 0.02 0.06 6 6 0.02 -0.03 0.02 -0.11 -0.03 0.02 0.02 -0.01 -0.01 7 1 -0.24 0.01 0.12 0.41 -0.01 -0.16 0.05 0.14 0.04 8 1 0.18 -0.01 -0.11 0.48 0.04 -0.23 -0.06 -0.02 0.14 9 6 -0.02 0.03 -0.02 0.11 0.03 -0.02 -0.02 0.01 0.01 10 1 -0.18 0.01 0.11 -0.48 -0.04 0.23 0.06 0.02 -0.14 11 1 0.24 -0.01 -0.12 -0.41 0.01 0.16 -0.05 -0.14 -0.04 12 6 0.02 0.07 0.00 0.01 0.00 0.02 0.08 -0.02 0.02 13 1 -0.52 0.08 -0.14 -0.04 0.00 0.00 -0.18 -0.02 -0.06 14 6 0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 15 1 0.26 -0.07 0.07 -0.05 0.00 0.02 -0.40 -0.01 -0.12 16 1 -0.03 0.03 -0.01 -0.03 0.06 -0.03 -0.22 0.42 -0.07 28 29 30 A A A Frequencies -- 1617.2233 1647.0044 1656.1192 Red. masses -- 1.1808 1.0890 1.0989 Frc consts -- 1.8195 1.7405 1.7758 IR Inten -- 2.6970 0.0000 12.6638 Raman Activ -- 0.0000 22.3095 0.0000 Depolar (P) -- 0.4790 0.7447 0.7448 Depolar (U) -- 0.6477 0.8537 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.41 -0.02 -0.12 -0.10 -0.01 -0.02 -0.07 0.00 -0.01 3 1 -0.22 0.43 -0.06 -0.05 0.10 -0.02 -0.03 0.07 -0.01 4 6 0.08 -0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.02 -0.06 -0.04 0.00 0.00 -0.02 0.00 0.01 6 6 -0.02 0.01 0.01 -0.03 -0.03 -0.04 -0.02 -0.04 -0.05 7 1 -0.03 -0.10 -0.04 0.02 0.46 0.15 0.01 0.47 0.15 8 1 0.08 0.02 -0.09 0.21 -0.03 0.44 0.17 -0.04 0.46 9 6 -0.02 0.01 0.01 0.03 0.03 0.04 -0.02 -0.04 -0.05 10 1 0.08 0.02 -0.09 -0.21 0.03 -0.44 0.17 -0.04 0.46 11 1 -0.03 -0.10 -0.04 -0.02 -0.46 -0.15 0.01 0.47 0.15 12 6 0.08 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 0.01 14 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.41 -0.02 -0.12 0.10 0.01 0.02 -0.07 0.00 -0.01 16 1 -0.22 0.43 -0.06 0.05 -0.10 0.02 -0.03 0.07 -0.01 31 32 33 A A A Frequencies -- 1855.5089 1858.0214 3199.1888 Red. masses -- 3.9996 4.0471 1.0573 Frc consts -- 8.1132 8.2318 6.3756 IR Inten -- 0.0001 16.8757 0.0000 Raman Activ -- 55.9698 0.0002 141.4117 Depolar (P) -- 0.1643 0.1651 0.1430 Depolar (U) -- 0.2823 0.2834 0.2502 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.12 0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 2 1 -0.33 -0.17 -0.09 0.32 0.16 0.09 0.00 -0.01 0.00 3 1 0.02 0.34 0.01 -0.02 -0.33 -0.01 0.00 0.00 0.00 4 6 -0.24 0.10 -0.07 0.24 -0.10 0.07 0.00 0.00 0.00 5 1 0.24 0.13 0.07 -0.25 -0.13 -0.07 0.00 0.01 0.00 6 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.01 -0.02 -0.04 7 1 0.11 0.04 -0.01 -0.08 -0.04 -0.01 0.18 -0.20 0.49 8 1 -0.10 -0.01 -0.02 0.12 0.02 0.00 -0.04 0.42 0.01 9 6 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.02 0.04 10 1 0.10 0.01 0.02 0.12 0.02 0.00 0.04 -0.42 -0.01 11 1 -0.11 -0.04 0.01 -0.08 -0.04 -0.01 -0.18 0.20 -0.49 12 6 0.24 -0.10 0.07 0.24 -0.10 0.07 0.00 0.00 0.00 13 1 -0.24 -0.13 -0.07 -0.25 -0.13 -0.07 0.00 -0.01 0.00 14 6 -0.21 0.12 -0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 15 1 0.32 0.17 0.09 0.32 0.17 0.09 0.00 0.01 0.00 16 1 -0.02 -0.34 -0.01 -0.02 -0.34 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3206.4573 3229.3715 3253.5855 Red. masses -- 1.0579 1.1027 1.1048 Frc consts -- 6.4086 6.7757 6.8907 IR Inten -- 48.1562 0.0000 24.0019 Raman Activ -- 0.0000 111.5774 0.0000 Depolar (P) -- 0.5590 0.7454 0.1598 Depolar (U) -- 0.7171 0.8542 0.2756 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 6 6 -0.01 -0.02 -0.04 0.01 -0.06 0.03 0.02 -0.06 0.03 7 1 0.16 -0.19 0.47 -0.13 0.14 -0.37 -0.14 0.15 -0.40 8 1 -0.05 0.46 0.02 -0.05 0.56 0.04 -0.05 0.51 0.04 9 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.03 0.02 -0.06 0.03 10 1 -0.05 0.46 0.02 0.05 -0.56 -0.04 -0.05 0.51 0.04 11 1 0.16 -0.19 0.47 0.13 -0.13 0.37 -0.14 0.15 -0.40 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 37 38 39 A A A Frequencies -- 3302.9167 3304.1742 3315.8270 Red. masses -- 1.0706 1.0695 1.0847 Frc consts -- 6.8814 6.8793 7.0264 IR Inten -- 0.0000 41.5507 12.1310 Raman Activ -- 48.7491 0.0000 0.5334 Depolar (P) -- 0.6418 0.6457 0.1522 Depolar (U) -- 0.7818 0.7847 0.2642 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.03 0.01 2 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.45 0.00 3 1 -0.29 -0.16 -0.08 -0.31 -0.17 -0.09 -0.21 -0.12 -0.06 4 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 5 1 0.01 0.54 0.00 0.01 0.50 0.00 -0.01 -0.43 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.01 -0.03 -0.02 0.02 -0.06 0.02 -0.01 0.04 8 1 0.00 0.05 0.00 -0.01 0.11 0.01 0.01 -0.05 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.05 0.00 -0.01 0.11 0.01 0.01 -0.05 0.00 11 1 0.01 -0.01 0.03 -0.02 0.02 -0.06 0.02 -0.01 0.04 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 13 1 -0.01 -0.54 0.00 0.01 0.50 0.00 -0.01 -0.47 0.00 14 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.03 -0.03 0.01 15 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.49 0.00 16 1 0.29 0.16 0.08 -0.31 -0.17 -0.09 -0.24 -0.13 -0.07 40 41 42 A A A Frequencies -- 3315.8333 3385.4715 3385.5216 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0181 7.5220 7.5222 IR Inten -- 0.0256 0.0013 45.2830 Raman Activ -- 252.9076 153.8300 0.0044 Depolar (P) -- 0.1522 0.5926 0.5930 Depolar (U) -- 0.2642 0.7442 0.7445 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.04 -0.05 -0.01 0.04 0.06 0.01 2 1 -0.01 0.50 0.00 -0.01 0.42 0.00 0.02 -0.43 0.00 3 1 -0.25 -0.14 -0.07 0.47 0.24 0.13 -0.47 -0.25 -0.13 4 6 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.01 -0.45 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.41 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 14 6 -0.03 0.03 -0.01 0.04 0.06 0.01 0.04 0.05 0.01 15 1 0.00 -0.46 0.00 0.02 -0.43 0.00 0.01 -0.42 0.00 16 1 0.23 0.13 0.07 -0.47 -0.25 -0.13 -0.47 -0.24 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 113.516851323.125341340.02115 X 0.99998 -0.00414 0.00570 Y 0.00386 0.99886 0.04761 Z -0.00589 -0.04759 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76300 0.06546 0.06464 Rotational constants (GHZ): 15.89844 1.36400 1.34680 Zero-point vibrational energy 401691.4 (Joules/Mol) 96.00656 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.03 123.25 167.51 358.17 541.66 (Kelvin) 639.88 727.27 981.60 1071.57 1229.29 1403.63 1478.95 1510.69 1575.45 1600.09 1602.34 1669.28 1690.60 1693.79 1878.41 1981.77 2056.90 2076.65 2114.36 2116.64 2154.47 2321.87 2326.82 2369.67 2382.78 2669.66 2673.28 4602.91 4613.37 4646.34 4681.18 4752.15 4753.96 4770.73 4770.74 4870.93 4871.00 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121626 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570909 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.757 Vibration 1 0.598 1.968 4.109 Vibration 2 0.601 1.959 3.757 Vibration 3 0.608 1.936 3.159 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.113772D-55 -55.943963 -128.815735 Total V=0 0.268688D+15 14.429248 33.224572 Vib (Bot) 0.242386D-68 -68.615493 -157.993011 Vib (Bot) 1 0.287959D+01 0.459331 1.057649 Vib (Bot) 2 0.240191D+01 0.380556 0.876263 Vib (Bot) 3 0.175666D+01 0.244689 0.563417 Vib (Bot) 4 0.784405D+00 -0.105459 -0.242829 Vib (Bot) 5 0.481444D+00 -0.317454 -0.730966 Vib (Bot) 6 0.387235D+00 -0.412025 -0.948723 Vib (Bot) 7 0.323561D+00 -0.490044 -1.128368 Vib (V=0) 0.572424D+02 1.757718 4.047295 Vib (V=0) 1 0.342268D+01 0.534366 1.230424 Vib (V=0) 2 0.295340D+01 0.470322 1.082956 Vib (V=0) 3 0.232644D+01 0.366691 0.844338 Vib (V=0) 4 0.143021D+01 0.155400 0.357822 Vib (V=0) 5 0.119411D+01 0.077044 0.177401 Vib (V=0) 6 0.113242D+01 0.054006 0.124354 Vib (V=0) 7 0.109556D+01 0.039636 0.091266 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160595D+06 5.205733 11.986643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003873 0.000032614 -0.000081682 2 1 -0.000010185 0.000007565 0.000035414 3 1 0.000011330 -0.000005873 0.000011045 4 6 0.000038529 -0.000045319 0.000088511 5 1 -0.000005442 -0.000006694 -0.000003914 6 6 -0.000094457 0.000083259 0.000059623 7 1 -0.000022883 -0.000020258 -0.000043643 8 1 -0.000003368 0.000000727 -0.000006074 9 6 0.000094468 -0.000083294 -0.000059799 10 1 0.000003143 -0.000000586 0.000006058 11 1 0.000022643 0.000020051 0.000043453 12 6 -0.000036639 0.000042994 -0.000086625 13 1 0.000006181 0.000006562 0.000003665 14 6 -0.000005529 -0.000030139 0.000079599 15 1 0.000009822 -0.000007519 -0.000035271 16 1 -0.000011488 0.000005911 -0.000010361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094468 RMS 0.000042139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00050 0.00077 0.00124 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04132 Eigenvalues --- 0.05655 0.06000 0.07433 0.07455 0.07903 Eigenvalues --- 0.09021 0.09844 0.10807 0.11186 0.13839 Eigenvalues --- 0.16248 0.16813 0.18342 0.20644 0.21200 Eigenvalues --- 0.24759 0.26924 0.28981 0.35450 0.47919 Eigenvalues --- 0.55984 0.63131 0.64851 0.75767 0.81858 Eigenvalues --- 0.89486 0.90980 0.94009 1.05877 1.07859 Eigenvalues --- 1.70222 1.70242 Angle between quadratic step and forces= 66.12 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.58614 0.00000 0.00000 0.00043 0.00043 5.58657 Y1 -0.41398 0.00003 0.00000 0.00004 0.00004 -0.41394 Z1 0.27712 -0.00008 0.00000 -0.00042 -0.00043 0.27669 X2 5.62160 -0.00001 0.00000 0.00030 0.00030 5.62189 Y2 -2.44445 0.00001 0.00000 0.00005 0.00005 -2.44440 Z2 0.28906 0.00004 0.00000 0.00024 0.00023 0.28929 X3 7.31827 0.00001 0.00000 0.00052 0.00052 7.31880 Y3 0.51844 -0.00001 0.00000 -0.00002 -0.00002 0.51842 Z3 0.77169 0.00001 0.00000 -0.00056 -0.00057 0.77112 X4 3.53409 0.00004 0.00000 0.00011 0.00011 3.53420 Y4 0.85847 -0.00005 0.00000 -0.00010 -0.00010 0.85837 Z4 -0.31968 0.00009 0.00000 0.00057 0.00057 -0.31911 X5 3.57217 -0.00001 0.00000 0.00000 0.00000 3.57217 Y5 2.89322 -0.00001 0.00000 -0.00010 -0.00010 2.89312 Z5 -0.31163 0.00000 0.00000 0.00064 0.00064 -0.31100 X6 1.02786 -0.00009 0.00000 -0.00003 -0.00003 1.02783 Y6 -0.32021 0.00008 0.00000 0.00006 0.00006 -0.32016 Z6 -0.99730 0.00006 0.00000 0.00031 0.00031 -0.99699 X7 0.39656 -0.00002 0.00000 0.00027 0.00027 0.39683 Y7 0.37577 -0.00002 0.00000 -0.00050 -0.00050 0.37528 Z7 -2.82073 -0.00004 0.00000 -0.00013 -0.00013 -2.82085 X8 1.22700 0.00000 0.00000 0.00007 0.00007 1.22707 Y8 -2.35533 0.00000 0.00000 0.00003 0.00003 -2.35531 Z8 -1.14076 -0.00001 0.00000 0.00043 0.00043 -1.14034 X9 -1.02786 0.00009 0.00000 0.00003 0.00003 -1.02783 Y9 0.32022 -0.00008 0.00000 -0.00006 -0.00006 0.32016 Z9 0.99730 -0.00006 0.00000 -0.00031 -0.00031 0.99699 X10 -1.22700 0.00000 0.00000 -0.00007 -0.00007 -1.22707 Y10 2.35534 0.00000 0.00000 -0.00003 -0.00003 2.35531 Z10 1.14076 0.00001 0.00000 -0.00043 -0.00043 1.14034 X11 -0.39656 0.00002 0.00000 -0.00027 -0.00027 -0.39683 Y11 -0.37576 0.00002 0.00000 0.00048 0.00048 -0.37528 Z11 2.82073 0.00004 0.00000 0.00012 0.00012 2.82085 X12 -3.53409 -0.00004 0.00000 -0.00012 -0.00012 -3.53420 Y12 -0.85847 0.00004 0.00000 0.00009 0.00009 -0.85837 Z12 0.31968 -0.00009 0.00000 -0.00057 -0.00057 0.31911 X13 -3.57217 0.00001 0.00000 0.00000 0.00000 -3.57217 Y13 -2.89321 0.00001 0.00000 0.00010 0.00010 -2.89312 Z13 0.31164 0.00000 0.00000 -0.00065 -0.00064 0.31099 X14 -5.58614 -0.00001 0.00000 -0.00043 -0.00043 -5.58657 Y14 0.41397 -0.00003 0.00000 -0.00003 -0.00003 0.41394 Z14 -0.27712 0.00008 0.00000 0.00042 0.00042 -0.27669 X15 -5.62160 0.00001 0.00000 -0.00029 -0.00029 -5.62189 Y15 2.44444 -0.00001 0.00000 -0.00004 -0.00004 2.44440 Z15 -0.28907 -0.00004 0.00000 -0.00023 -0.00023 -0.28929 X16 -7.31826 -0.00001 0.00000 -0.00053 -0.00053 -7.31880 Y16 -0.51845 0.00001 0.00000 0.00004 0.00004 -0.51842 Z16 -0.77171 -0.00001 0.00000 0.00058 0.00059 -0.77112 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-1.322705D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RHF|3-21G|C6H10|AM5713|29-Jan-2016 |0||# freq hf/3-21g geom=connectivity integral=grid=ultrafine||Anti 2_ vibrations||0,1|C,2.956059,-0.219068,0.146645|H,2.97482,-1.293546,0.15 2965|H,3.872663,0.274344,0.40836|C,1.87016,0.454283,-0.169166|H,1.8903 09,1.531025,-0.164909|C,0.543919,-0.169449,-0.527748|H,0.209853,0.1988 51,-1.492664|H,0.649302,-1.246389,-0.603666|C,-0.543919,0.169453,0.527 749|H,-0.649302,1.246393,0.603665|H,-0.209852,-0.198844,1.492666|C,-1. 870159,-0.454281,0.169165|H,-1.890309,-1.531023,0.164911|C,-2.95606,0. 219063,-0.146644|H,-2.974824,1.293541,-0.152967|H,-3.872659,-0.274353, -0.408369||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925352|RMSD=4.1 08e-009|RMSF=4.214e-005|ZeroPoint=0.1529962|Thermal=0.1599693|Dipole=0 .000001,0.0000005,-0.0000032|DipoleDeriv=-0.1615505,0.070221,0.0910909 ,0.0211439,0.074984,0.0233623,0.0605951,0.0208728,-0.343817,0.0633976, 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