Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8400. 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 14-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Chair TS\CHAIR_TS_OPT_BERNY_freq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41252 0.00268 -0.27759 H -1.80444 0.00335 -1.27952 C -0.97958 -1.20437 0.2568 H -1.30489 -2.1232 -0.1989 H -0.82551 -1.27683 1.31746 C -0.9746 1.20804 0.25669 H -1.29654 2.12828 -0.1986 H -0.82033 1.27976 1.31738 C 1.41256 -0.00272 0.27757 H 1.80445 -0.00341 1.27951 C 0.97943 1.20442 -0.25672 H 1.30479 2.12327 0.19893 H 0.82558 1.27685 -1.31742 C 0.97474 -1.20805 -0.25674 H 1.29668 -2.12832 0.19847 H 0.82 -1.27971 -1.31736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412516 0.002678 -0.277588 2 1 0 -1.804444 0.003349 -1.279515 3 6 0 -0.979575 -1.204372 0.256802 4 1 0 -1.304889 -2.123201 -0.198900 5 1 0 -0.825508 -1.276828 1.317457 6 6 0 -0.974600 1.208041 0.256688 7 1 0 -1.296538 2.128282 -0.198602 8 1 0 -0.820334 1.279757 1.317381 9 6 0 1.412556 -0.002722 0.277567 10 1 0 1.804448 -0.003407 1.279508 11 6 0 0.979432 1.204419 -0.256719 12 1 0 1.304789 2.123267 0.198933 13 1 0 0.825575 1.276851 -1.317416 14 6 0 0.974740 -1.208049 -0.256742 15 1 0 1.296680 -2.128322 0.198473 16 1 0 0.819995 -1.279711 -1.317361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389237 2.121148 0.000000 4 H 2.130056 2.437109 1.075983 0.000000 5 H 2.127412 3.056376 1.074233 1.801525 0.000000 6 C 1.389288 2.121283 2.412418 3.378435 2.705926 7 H 2.130231 2.437556 3.378526 4.251491 3.757004 8 H 2.127331 3.056396 2.705750 3.756864 2.556590 9 C 2.879107 3.574022 2.677066 3.479649 2.777345 10 H 3.573995 4.424110 3.199848 4.043166 2.922278 11 C 2.676945 3.199788 3.147012 4.036647 3.448540 12 H 3.479614 4.043166 4.036688 5.000118 4.165322 13 H 2.777375 2.922370 3.448651 4.165370 4.023668 14 C 2.676805 3.199596 2.020665 2.457144 2.392431 15 H 3.479589 4.042949 2.457320 2.631747 2.545751 16 H 2.776645 2.921533 2.392095 2.545106 3.106438 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074249 1.801380 0.000000 9 C 2.676732 3.479527 2.777006 0.000000 10 H 3.199512 4.042898 2.921887 1.075856 0.000000 11 C 2.020357 2.457018 2.392201 1.389333 2.121200 12 H 2.456947 2.631532 2.545306 2.130170 2.437220 13 H 2.392314 2.545593 3.106635 2.127399 3.056349 14 C 3.146590 4.036482 3.448091 1.389238 2.121236 15 H 4.036511 5.000113 4.165178 2.130225 2.437566 16 H 3.447769 4.164823 4.022862 2.127352 3.056440 11 12 13 14 15 11 C 0.000000 12 H 1.075991 0.000000 13 H 1.074242 1.801494 0.000000 14 C 2.412473 3.378496 2.705921 0.000000 15 H 3.378610 4.251597 3.757002 1.075996 0.000000 16 H 2.705787 3.756918 2.556568 1.074241 1.801422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412516 0.002680 -0.277588 2 1 0 -1.804444 0.003351 -1.279515 3 6 0 -0.979577 -1.204371 0.256802 4 1 0 -1.304892 -2.123199 -0.198900 5 1 0 -0.825510 -1.276827 1.317457 6 6 0 -0.974598 1.208042 0.256688 7 1 0 -1.296535 2.128284 -0.198602 8 1 0 -0.820332 1.279758 1.317381 9 6 0 1.412556 -0.002724 0.277567 10 1 0 1.804448 -0.003410 1.279508 11 6 0 0.979434 1.204417 -0.256719 12 1 0 1.304792 2.123265 0.198933 13 1 0 0.825577 1.276850 -1.317416 14 6 0 0.974738 -1.208051 -0.256742 15 1 0 1.296677 -2.128324 0.198473 16 1 0 0.819993 -1.279712 -1.317361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904448 4.0335488 2.4714575 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 231.7548912973 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= 1.12D-02 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=4724635. 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) = -231.619322436 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.74D-08 6.70D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 8.50D-10 8.35D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.29D-10 3.02D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D-12 5.39D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.11D-14 8.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 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= 1.45D+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=4700965. 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= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47898 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28001 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34111 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57359 0.88000 0.88838 0.89373 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12134 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26118 1.28951 1.29577 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48842 1.61269 1.62738 1.67678 Alpha virt. eigenvalues -- 1.77722 1.95836 2.00052 2.28251 2.30796 Alpha virt. eigenvalues -- 2.75393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303691 0.407695 0.438550 -0.044506 -0.049705 0.438359 2 H 0.407695 0.468735 -0.042391 -0.002380 0.002274 -0.042374 3 C 0.438550 -0.042391 5.373081 0.387640 0.397082 -0.112825 4 H -0.044506 -0.002380 0.387640 0.471780 -0.024074 0.003386 5 H -0.049705 0.002274 0.397082 -0.024074 0.474335 0.000556 6 C 0.438359 -0.042374 -0.112825 0.003386 0.000556 5.373090 7 H -0.044468 -0.002379 0.003385 -0.000062 -0.000042 0.387634 8 H -0.049725 0.002274 0.000556 -0.000042 0.001853 0.397073 9 C -0.052652 0.000010 -0.055756 0.001084 -0.006384 -0.055816 10 H 0.000010 0.000004 0.000215 -0.000016 0.000397 0.000219 11 C -0.055788 0.000217 -0.018446 0.000187 0.000460 0.093463 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010562 13 H -0.006380 0.000397 0.000460 -0.000011 -0.000005 -0.020999 14 C -0.055799 0.000218 0.093195 -0.010543 -0.020984 -0.018459 15 H 0.001083 -0.000016 -0.010538 -0.000292 -0.000563 0.000187 16 H -0.006391 0.000398 -0.021007 -0.000563 0.000959 0.000462 7 8 9 10 11 12 1 C -0.044468 -0.049725 -0.052652 0.000010 -0.055788 0.001085 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000556 -0.055756 0.000215 -0.018446 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001853 -0.006384 0.000397 0.000460 -0.000011 6 C 0.387634 0.397073 -0.055816 0.000219 0.093463 -0.010562 7 H 0.471786 -0.024088 0.001084 -0.000016 -0.010563 -0.000292 8 H -0.024088 0.474425 -0.006384 0.000397 -0.021009 -0.000563 9 C 0.001084 -0.006384 5.303650 0.407689 0.438359 -0.044487 10 H -0.000016 0.000397 0.407689 0.468751 -0.042392 -0.002379 11 C -0.010563 -0.021009 0.438359 -0.042392 5.373086 0.387635 12 H -0.000292 -0.000563 -0.044487 -0.002379 0.387635 0.471782 13 H -0.000564 0.000959 -0.049712 0.002274 0.397067 -0.024076 14 C 0.000187 0.000461 0.438560 -0.042379 -0.112806 0.003385 15 H 0.000000 -0.000011 -0.044471 -0.002378 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049722 0.002274 0.000557 -0.000042 13 14 15 16 1 C -0.006380 -0.055799 0.001083 -0.006391 2 H 0.000397 0.000218 -0.000016 0.000398 3 C 0.000460 0.093195 -0.010538 -0.021007 4 H -0.000011 -0.010543 -0.000292 -0.000563 5 H -0.000005 -0.020984 -0.000563 0.000959 6 C -0.020999 -0.018459 0.000187 0.000462 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049712 0.438560 -0.044471 -0.049722 10 H 0.002274 -0.042379 -0.002378 0.002274 11 C 0.397067 -0.112806 0.003383 0.000557 12 H -0.024076 0.003385 -0.000062 -0.000042 13 H 0.474378 0.000556 -0.000042 0.001853 14 C 0.000556 5.373067 0.387640 0.397082 15 H -0.000042 0.387640 0.471755 -0.024087 16 H 0.001853 0.397082 -0.024087 0.474400 Mulliken charges: 1 1 C -0.225059 2 H 0.207335 3 C -0.433386 4 H 0.218412 5 H 0.223853 6 C -0.433395 7 H 0.218409 8 H 0.223829 9 C -0.225052 10 H 0.207329 11 C -0.433409 12 H 0.218417 13 H 0.223843 14 C -0.433382 15 H 0.218411 16 H 0.223844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017724 3 C 0.008879 6 C 0.008843 9 C -0.017723 11 C 0.008851 14 C 0.008874 APT charges: 1 1 C -0.212427 2 H 0.027435 3 C 0.084203 4 H 0.018015 5 H -0.009682 6 C 0.084225 7 H 0.017975 8 H -0.009747 9 C -0.212419 10 H 0.027434 11 C 0.084243 12 H 0.017975 13 H -0.009721 14 C 0.084162 15 H 0.018043 16 H -0.009714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184992 3 C 0.092535 6 C 0.092453 9 C -0.184986 11 C 0.092497 14 C 0.092491 Electronic spatial extent (au): = 569.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6410 ZZ= -36.8768 XY= 0.0176 XZ= 2.0259 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3234 ZZ= 2.0876 XY= 0.0176 XZ= 2.0259 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0021 ZZZ= 0.0004 XYY= 0.0005 XXY= 0.0010 XXZ= 0.0004 XZZ= -0.0010 YZZ= -0.0003 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6686 YYYY= -308.2459 ZZZZ= -86.4908 XXXY= 0.1184 XXXZ= 13.2409 YYYX= 0.0309 YYYZ= -0.0191 ZZZX= 2.6540 ZZZY= -0.0067 XXYY= -111.4952 XXZZ= -73.4656 YYZZ= -68.8238 XXYZ= -0.0091 YYXZ= 4.0260 ZZXY= 0.0082 N-N= 2.317548912973D+02 E-N=-1.001850343462D+03 KE= 2.312264726115D+02 Exact polarizability: 64.163 0.018 70.945 5.802 -0.011 49.763 Approx polarizability: 63.869 0.015 69.196 7.397 -0.015 45.874 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 --- -817.9198 -0.0004 0.0003 0.0006 1.1684 3.3527 Low frequencies --- 3.8272 209.5331 395.9555 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0436648 2.5552467 0.4527932 Diagonal vibrational hyperpolarizability: -0.0029624 0.0479927 -0.0030106 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 -- -817.9198 209.5331 395.9555 Red. masses -- 9.8835 2.2190 6.7663 Frc consts -- 3.8957 0.0574 0.6250 IR Inten -- 5.8529 1.5742 0.0000 Raman Activ -- 0.0002 0.0000 16.9161 Depolar (P) -- 0.2608 0.7415 0.3836 Depolar (U) -- 0.4137 0.8515 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.06 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1978 421.9897 497.0073 Red. masses -- 4.3765 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3588 0.0000 Raman Activ -- 17.2232 0.0001 3.8826 Depolar (P) -- 0.7500 0.7100 0.5424 Depolar (U) -- 0.8571 0.8304 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.03 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0364 574.7669 876.1946 Red. masses -- 1.5775 2.6371 1.6031 Frc consts -- 0.2591 0.5133 0.7251 IR Inten -- 1.2917 0.0000 171.6681 Raman Activ -- 0.0000 36.2070 0.0017 Depolar (P) -- 0.7022 0.7495 0.7189 Depolar (U) -- 0.8251 0.8568 0.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.12 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6374 905.2873 909.6349 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5706 0.5581 IR Inten -- 0.0287 30.1706 0.0009 Raman Activ -- 9.7553 0.0000 0.7388 Depolar (P) -- 0.7223 0.4648 0.7500 Depolar (U) -- 0.8388 0.6347 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.19 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 13 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 -0.30 0.02 0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 16 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1197 1087.1654 1097.1465 Red. masses -- 1.2973 1.9473 1.2736 Frc consts -- 0.7939 1.3560 0.9033 IR Inten -- 3.4906 0.0001 38.4120 Raman Activ -- 0.0000 36.3925 0.0001 Depolar (P) -- 0.2539 0.1280 0.1624 Depolar (U) -- 0.4050 0.2270 0.2794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4202 1135.3195 1137.2680 Red. masses -- 1.0524 1.7023 1.0261 Frc consts -- 0.7604 1.2928 0.7820 IR Inten -- 0.0001 4.3083 2.7752 Raman Activ -- 3.5574 0.0000 0.0000 Depolar (P) -- 0.7500 0.6167 0.5664 Depolar (U) -- 0.8571 0.7629 0.7232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.23 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 0.23 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9282 1221.9274 1247.3606 Red. masses -- 1.2571 1.1709 1.2330 Frc consts -- 1.0051 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9744 12.5978 7.7148 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.07 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1373 1367.8728 1391.4936 Red. masses -- 1.3422 1.4596 1.8719 Frc consts -- 1.2697 1.6091 2.1354 IR Inten -- 6.2096 2.9390 0.0000 Raman Activ -- 0.0001 0.0000 23.8734 Depolar (P) -- 0.7478 0.7494 0.2108 Depolar (U) -- 0.8557 0.8568 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9191 1414.3612 1575.2516 Red. masses -- 1.3655 1.9618 1.4006 Frc consts -- 1.6039 2.3122 2.0477 IR Inten -- 0.0001 1.1716 4.9068 Raman Activ -- 26.1097 0.0013 0.0000 Depolar (P) -- 0.7500 0.7456 0.2199 Depolar (U) -- 0.8571 0.8543 0.3605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9771 1677.7154 1679.4600 Red. masses -- 1.2441 1.4319 1.2232 Frc consts -- 1.8905 2.3747 2.0328 IR Inten -- 0.0000 0.2048 11.5052 Raman Activ -- 18.3072 0.0004 0.0006 Depolar (P) -- 0.7500 0.7266 0.7475 Depolar (U) -- 0.8571 0.8416 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.05 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.30 -0.07 0.15 -0.31 5 1 0.08 0.26 0.02 0.11 0.35 0.03 0.07 0.32 0.04 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.10 0.33 -0.03 0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.09 -0.30 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.35 0.03 0.07 0.32 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.33 16 1 0.08 -0.26 0.02 -0.10 0.33 -0.03 0.08 -0.34 0.05 31 32 33 A A A Frequencies -- 1680.7121 1731.9901 3299.1833 Red. masses -- 1.2185 2.5164 1.0605 Frc consts -- 2.0280 4.4475 6.8007 IR Inten -- 0.0003 0.0000 18.9305 Raman Activ -- 18.7613 3.3342 0.1765 Depolar (P) -- 0.7470 0.7500 0.7495 Depolar (U) -- 0.8552 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.10 0.30 0.15 5 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.23 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 -0.01 0.03 0.01 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.34 0.18 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.27 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 12 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.12 0.34 0.18 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.27 14 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.10 -0.30 0.16 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.24 34 35 36 A A A Frequencies -- 3299.6859 3303.9764 3306.0519 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8397 6.8074 IR Inten -- 0.0672 0.0075 42.1576 Raman Activ -- 48.4987 148.5907 0.0214 Depolar (P) -- 0.7499 0.2704 0.3914 Depolar (U) -- 0.8571 0.4256 0.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.34 0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 5 1 -0.06 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.34 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.10 0.30 -0.16 -0.10 0.30 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.31 0.04 0.01 0.23 -0.05 -0.01 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.10 -0.30 -0.16 0.10 0.30 0.16 -0.11 -0.31 -0.16 13 1 0.05 -0.01 0.30 -0.04 0.01 -0.23 0.05 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.12 -0.34 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8360 3319.4269 3372.4753 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0503 7.0344 7.4692 IR Inten -- 26.6026 0.0001 6.2418 Raman Activ -- 0.0003 320.5501 0.0086 Depolar (P) -- 0.3577 0.1409 0.6220 Depolar (U) -- 0.5269 0.2471 0.7670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.35 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0896 3378.4825 3382.9862 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4890 7.4994 IR Inten -- 0.0004 0.0046 43.2939 Raman Activ -- 123.8089 94.2387 0.0092 Depolar (P) -- 0.6460 0.7454 0.7478 Depolar (U) -- 0.7849 0.8542 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.01 0.00 0.03 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 4 1 0.08 0.23 0.11 0.11 0.32 0.15 -0.09 -0.27 -0.13 5 1 0.05 -0.02 0.28 0.06 -0.03 0.43 -0.06 0.03 -0.37 6 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.11 -0.33 0.16 -0.08 0.23 -0.11 -0.09 0.26 -0.13 8 1 0.07 0.03 0.41 -0.05 -0.02 -0.31 -0.06 -0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 11 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 12 1 -0.08 -0.23 -0.11 -0.11 -0.33 -0.16 -0.09 -0.27 -0.13 13 1 -0.05 0.02 -0.27 -0.07 0.03 -0.43 -0.06 0.03 -0.36 14 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 15 1 -0.11 0.33 -0.16 0.07 -0.22 0.11 -0.09 0.27 -0.13 16 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.36 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 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 -- 393.15171 447.43259 730.23356 X 0.99990 0.00122 0.01383 Y -0.00122 1.00000 -0.00002 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11861 Rotational constants (GHZ): 4.59044 4.03355 2.47146 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.0 (Joules/Mol) 95.77127 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.69 603.13 607.15 715.08 (Kelvin) 759.73 826.96 1260.65 1261.28 1302.50 1308.76 1466.28 1564.19 1578.55 1593.33 1633.47 1636.27 1676.07 1758.08 1794.67 1823.13 1968.06 2002.05 2031.43 2034.95 2266.43 2310.64 2413.86 2416.37 2418.17 2491.94 4746.78 4747.51 4753.68 4756.67 4772.18 4775.91 4852.23 4860.31 4860.88 4867.36 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814959D-57 -57.088864 -131.451968 Total V=0 0.129385D+14 13.111883 30.191225 Vib (Bot) 0.217329D-69 -69.662883 -160.404716 Vib (Bot) 1 0.948077D+00 -0.023157 -0.053320 Vib (Bot) 2 0.451471D+00 -0.345370 -0.795244 Vib (Bot) 3 0.419127D+00 -0.377655 -0.869582 Vib (Bot) 4 0.415465D+00 -0.381465 -0.878356 Vib (Bot) 5 0.331563D+00 -0.479434 -1.103938 Vib (Bot) 6 0.303429D+00 -0.517944 -1.192609 Vib (Bot) 7 0.266508D+00 -0.574290 -1.322351 Vib (V=0) 0.345036D+01 0.537864 1.238478 Vib (V=0) 1 0.157184D+01 0.196409 0.452249 Vib (V=0) 2 0.117367D+01 0.069545 0.160132 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115009D+01 0.060730 0.139836 Vib (V=0) 5 0.109994D+01 0.041371 0.095260 Vib (V=0) 6 0.108487D+01 0.035376 0.081457 Vib (V=0) 7 0.106659D+01 0.027998 0.064469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128298D+06 5.108221 11.762114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003065 -0.000037732 -0.000012966 2 1 0.000008731 0.000010159 -0.000000931 3 6 -0.000024146 0.000030507 -0.000010676 4 1 -0.000010409 -0.000010827 0.000014709 5 1 0.000007835 0.000010976 -0.000000635 6 6 0.000044904 0.000045312 0.000025661 7 1 -0.000010110 -0.000012991 -0.000010617 8 1 0.000001794 -0.000014570 0.000000464 9 6 -0.000019438 -0.000012138 0.000015308 10 1 -0.000000986 -0.000013534 -0.000000983 11 6 -0.000066770 -0.000027050 0.000009635 12 1 0.000017530 -0.000000076 -0.000011105 13 1 -0.000005295 -0.000005329 0.000000793 14 6 0.000037950 0.000009859 -0.000030754 15 1 0.000000592 0.000012632 0.000013426 16 1 0.000014754 0.000014803 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066770 RMS 0.000020072 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 --- -0.28936 0.00359 0.01203 0.01544 0.01582 Eigenvalues --- 0.02347 0.02414 0.03181 0.03517 0.04119 Eigenvalues --- 0.04489 0.05141 0.05555 0.06032 0.06082 Eigenvalues --- 0.08186 0.09063 0.10241 0.10574 0.10630 Eigenvalues --- 0.11344 0.17520 0.17941 0.18299 0.19029 Eigenvalues --- 0.19106 0.24829 0.25957 0.31220 0.36054 Eigenvalues --- 0.45859 0.54199 0.68505 0.72705 0.90145 Eigenvalues --- 1.01484 1.01900 1.02337 1.11823 1.23941 Eigenvalues --- 1.24657 1.36214 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X6 X14 X11 X3 Y9 1 0.47681 0.47679 -0.47658 -0.47656 -0.13423 Y1 Z14 Z6 Z11 Z3 1 -0.13420 -0.07263 -0.07259 0.07256 0.07256 Angle between quadratic step and forces= 59.72 degrees. Linear search not attempted -- first point. TrRot= -0.000012 0.000003 -0.000002 0.000000 -0.000007 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.66927 0.00000 0.00000 0.00008 0.00007 -2.66920 Y1 0.00506 -0.00004 0.00000 0.00005 0.00006 0.00512 Z1 -0.52457 -0.00001 0.00000 -0.00016 -0.00018 -0.52475 X2 -3.40990 0.00001 0.00000 0.00030 0.00031 -3.40960 Y2 0.00633 0.00001 0.00000 0.00037 0.00037 0.00670 Z2 -2.41793 0.00000 0.00000 -0.00024 -0.00026 -2.41820 X3 -1.85113 -0.00002 0.00000 0.00005 0.00004 -1.85109 Y3 -2.27593 0.00003 0.00000 0.00022 0.00023 -2.27571 Z3 0.48529 -0.00001 0.00000 -0.00011 -0.00012 0.48517 X4 -2.46588 -0.00001 0.00000 -0.00004 -0.00005 -2.46593 Y4 -4.01227 -0.00001 0.00000 -0.00006 -0.00005 -4.01232 Z4 -0.37587 0.00001 0.00000 0.00053 0.00051 -0.37536 X5 -1.55998 0.00001 0.00000 0.00038 0.00036 -1.55963 Y5 -2.41286 0.00001 0.00000 0.00072 0.00072 -2.41213 Z5 2.48963 0.00000 0.00000 -0.00011 -0.00013 2.48951 X6 -1.84173 0.00004 0.00000 0.00011 0.00010 -1.84163 Y6 2.28287 0.00005 0.00000 0.00007 0.00007 2.28294 Z6 0.48507 0.00003 0.00000 0.00018 0.00016 0.48523 X7 -2.45010 -0.00001 0.00000 -0.00022 -0.00023 -2.45033 Y7 4.02187 -0.00001 0.00000 0.00001 0.00001 4.02188 Z7 -0.37530 -0.00001 0.00000 0.00028 0.00026 -0.37504 X8 -1.55021 0.00000 0.00000 -0.00008 -0.00010 -1.55031 Y8 2.41839 -0.00001 0.00000 -0.00038 -0.00037 2.41802 Z8 2.48949 0.00000 0.00000 0.00023 0.00021 2.48970 X9 2.66934 -0.00002 0.00000 -0.00018 -0.00019 2.66915 Y9 -0.00514 -0.00001 0.00000 -0.00014 -0.00014 -0.00528 Z9 0.52453 0.00002 0.00000 0.00020 0.00022 0.52474 X10 3.40991 0.00000 0.00000 -0.00033 -0.00036 3.40955 Y10 -0.00644 -0.00001 0.00000 -0.00027 -0.00027 -0.00671 Z10 2.41792 0.00000 0.00000 0.00025 0.00027 2.41819 X11 1.85086 -0.00007 0.00000 -0.00042 -0.00043 1.85043 Y11 2.27602 -0.00003 0.00000 -0.00022 -0.00021 2.27581 Z11 -0.48513 0.00001 0.00000 0.00004 0.00005 -0.48508 X12 2.46569 0.00002 0.00000 0.00020 0.00018 2.46588 Y12 4.01239 0.00000 0.00000 -0.00008 -0.00008 4.01231 Z12 0.37593 -0.00001 0.00000 -0.00062 -0.00061 0.37532 X13 1.56011 -0.00001 0.00000 -0.00047 -0.00047 1.55964 Y13 2.41290 -0.00001 0.00000 -0.00074 -0.00074 2.41216 Z13 -2.48956 0.00000 0.00000 0.00001 0.00002 -2.48954 X14 1.84199 0.00004 0.00000 0.00022 0.00021 1.84220 Y14 -2.28288 0.00001 0.00000 0.00004 0.00004 -2.28284 Z14 -0.48517 -0.00003 0.00000 -0.00017 -0.00016 -0.48533 X15 2.45037 0.00000 0.00000 -0.00006 -0.00008 2.45029 Y15 -4.02195 0.00001 0.00000 0.00005 0.00006 -4.02189 Z15 0.37506 0.00001 0.00000 -0.00001 0.00001 0.37507 X16 1.54957 0.00001 0.00000 0.00064 0.00064 1.55021 Y16 -2.41830 0.00001 0.00000 0.00031 0.00031 -2.41799 Z16 -2.48945 0.00000 0.00000 -0.00024 -0.00024 -2.48969 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.015085D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|MTN113|14-Dec-2015 |0||# freq hf/3-21g geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.412516,0.002678,-0.277588|H,-1.804444,0.003349, -1.279515|C,-0.979575,-1.204372,0.256802|H,-1.304889,-2.123201,-0.1989 |H,-0.825508,-1.276828,1.317457|C,-0.9746,1.208041,0.256688|H,-1.29653 8,2.128282,-0.198602|H,-0.820334,1.279757,1.317381|C,1.412556,-0.00272 2,0.277567|H,1.804448,-0.003407,1.279508|C,0.979432,1.204419,-0.256719 |H,1.304789,2.123267,0.198933|H,0.825575,1.276851,-1.317416|C,0.97474, -1.208049,-0.256742|H,1.29668,-2.128322,0.198473|H,0.819995,-1.279711, -1.317361||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=3.8 35e-009|RMSF=2.007e-005|ZeroPoint=0.1526212|Thermal=0.1579808|Dipole=- 0.0000744,-0.0000543,0.0000064|DipoleDeriv=-0.6887454,0.0015471,-0.014 1947,0.0015353,0.0240261,0.0000313,0.3472715,-0.0006334,0.0274394,0.14 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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 14 17:12:18 2015.