Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 884. 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 05-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder\e)repeat\QST2.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq hf/3-21g scrf=check guess=tcheck geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,116=-2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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 1.06997 -1.20647 0.17872 C 1.38977 -0.00044 -0.41405 C 1.07017 1.20617 0.17809 C -1.06956 1.20651 0.1787 C -1.38976 0.00038 -0.41406 C -1.07059 -1.20612 0.17812 H 1.276 -2.12425 -0.33951 H 1.56715 -0.00076 -1.47573 H -1.56711 0.00072 -1.47575 H -1.09671 -1.28098 1.24943 H -1.27663 -2.12347 -0.34086 H 1.09551 -1.28058 1.2501 H 1.27652 2.12349 -0.34082 H 1.09693 1.28096 1.24941 H -1.09576 1.28051 1.25008 H -1.27589 2.12428 -0.33943 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 1.069969 -1.206473 0.178722 2 6 0 1.389765 -0.000443 -0.414049 3 6 0 1.070172 1.206166 0.178091 4 6 0 -1.069557 1.206507 0.178695 5 6 0 -1.389759 0.000378 -0.414063 6 6 0 -1.070593 -1.206124 0.178118 7 1 0 1.276003 -2.124249 -0.339507 8 1 0 1.567151 -0.000764 -1.475728 9 1 0 -1.567112 0.000723 -1.475747 10 1 0 -1.096712 -1.280978 1.249425 11 1 0 -1.276628 -2.123473 -0.340862 12 1 0 1.095514 -1.280575 1.250097 13 1 0 1.276517 2.123493 -0.340819 14 1 0 1.096929 1.280963 1.249409 15 1 0 -1.095761 1.280510 1.250082 16 1 0 -1.275889 2.124280 -0.339434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.412639 1.381548 0.000000 4 C 3.224910 2.802916 2.139729 0.000000 5 C 2.803238 2.779524 2.802826 1.381535 0.000000 6 C 2.140562 2.803157 3.225216 2.412631 1.381373 7 H 1.073929 2.128157 3.376676 4.106595 3.409675 8 H 2.106687 1.076396 2.106843 3.338690 3.141727 9 H 3.338980 3.141707 3.338194 2.106811 1.076395 10 H 2.417946 3.254149 3.468289 2.708280 2.120128 11 H 2.572426 3.409144 4.106492 3.376623 2.128121 12 H 1.074238 2.120072 2.708084 3.467133 3.253744 13 H 3.376575 2.128213 1.073934 2.571929 3.409107 14 H 2.708216 2.120105 1.074259 2.417775 3.254329 15 H 3.467461 3.253923 2.417841 1.074259 2.120036 16 H 4.106757 3.409652 2.571919 1.073936 2.128261 6 7 8 9 10 6 C 0.000000 7 H 2.572431 0.000000 8 H 3.338532 2.425892 0.000000 9 H 2.106723 3.726909 3.134263 0.000000 10 H 1.074236 2.977514 4.020146 3.048048 0.000000 11 H 1.073927 2.552631 3.725707 2.425810 1.808640 12 H 2.417995 1.808647 3.048029 4.020140 2.192226 13 H 4.106650 4.247742 2.425892 3.725646 4.444268 14 H 3.468633 3.761940 3.048000 4.020274 3.372774 15 H 2.707968 4.443472 4.020299 3.047978 2.561488 16 H 3.376625 4.956022 3.726909 2.426008 3.761962 11 12 13 14 15 11 H 0.000000 12 H 2.978034 0.000000 13 H 4.955327 3.761842 0.000000 14 H 4.444426 2.561538 1.808572 0.000000 15 H 3.761770 3.370585 2.978135 2.192690 0.000000 16 H 4.247753 4.443332 2.552406 2.977561 1.808578 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 1.069970 -1.206472 0.178722 2 6 0 1.389765 -0.000442 -0.414049 3 6 0 1.070172 1.206167 0.178091 4 6 0 -1.069557 1.206507 0.178695 5 6 0 -1.389759 0.000377 -0.414063 6 6 0 -1.070592 -1.206124 0.178118 7 1 0 1.276004 -2.124248 -0.339507 8 1 0 1.567151 -0.000763 -1.475728 9 1 0 -1.567112 0.000722 -1.475747 10 1 0 -1.096711 -1.280978 1.249425 11 1 0 -1.276627 -2.123474 -0.340862 12 1 0 1.095515 -1.280574 1.250097 13 1 0 1.276516 2.123494 -0.340819 14 1 0 1.096929 1.280964 1.249409 15 1 0 -1.095761 1.280510 1.250082 16 1 0 -1.275890 2.124279 -0.339434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351405 3.7583712 2.3802121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8297732202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder\e)repeat\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802521 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.63D-11 2.67D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.26D-12 6.86D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.42D-13 1.92D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16953 -11.16896 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56348 -0.54062 -0.52289 -0.50442 -0.48520 Alpha occ. eigenvalues -- -0.47665 -0.31344 -0.29215 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26440 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34066 0.35701 0.37639 0.38686 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43027 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59314 0.63301 0.84107 0.87174 0.96816 Alpha virt. eigenvalues -- 0.96903 0.98631 1.00489 1.01014 1.07035 Alpha virt. eigenvalues -- 1.08303 1.09471 1.12982 1.16180 1.18648 Alpha virt. eigenvalues -- 1.25691 1.25788 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37361 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43860 1.46683 1.47398 1.61229 1.78600 Alpha virt. eigenvalues -- 1.84854 1.86653 1.97384 2.11077 2.63449 Alpha virt. eigenvalues -- 2.69584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342030 0.439476 -0.105854 -0.020010 -0.032954 0.080858 2 C 0.439476 5.282023 0.438978 -0.033012 -0.086032 -0.032958 3 C -0.105854 0.438978 5.342138 0.081504 -0.033016 -0.020012 4 C -0.020010 -0.033012 0.081504 5.342112 0.438972 -0.105857 5 C -0.032954 -0.086032 -0.033016 0.438972 5.282023 0.439482 6 C 0.080858 -0.032958 -0.020012 -0.105857 0.439482 5.342058 7 H 0.392462 -0.044231 0.003247 0.000120 0.000416 -0.009471 8 H -0.043446 0.407752 -0.043438 0.000476 -0.000294 0.000471 9 H 0.000474 -0.000294 0.000473 -0.043445 0.407751 -0.043439 10 H -0.016256 -0.000077 0.000331 0.000907 -0.054294 0.395212 11 H -0.009466 0.000416 0.000120 0.003247 -0.044239 0.392463 12 H 0.395213 -0.054307 0.000910 0.000333 -0.000077 -0.016261 13 H 0.003249 -0.044227 0.392449 -0.009507 0.000417 0.000121 14 H 0.000908 -0.054300 0.395183 -0.016286 -0.000074 0.000332 15 H 0.000333 -0.000074 -0.016290 0.395185 -0.054316 0.000910 16 H 0.000120 0.000417 -0.009513 0.392448 -0.044216 0.003248 7 8 9 10 11 12 1 C 0.392462 -0.043446 0.000474 -0.016256 -0.009466 0.395213 2 C -0.044231 0.407752 -0.000294 -0.000077 0.000416 -0.054307 3 C 0.003247 -0.043438 0.000473 0.000331 0.000120 0.000910 4 C 0.000120 0.000476 -0.043445 0.000907 0.003247 0.000333 5 C 0.000416 -0.000294 0.407751 -0.054294 -0.044239 -0.000077 6 C -0.009471 0.000471 -0.043439 0.395212 0.392463 -0.016261 7 H 0.468316 -0.002366 -0.000007 0.000225 -0.000080 -0.023481 8 H -0.002366 0.469680 0.000042 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000042 0.469679 0.002371 -0.002368 -0.000006 10 H 0.000225 -0.000006 0.002371 0.477370 -0.023483 -0.001573 11 H -0.000080 -0.000007 -0.002368 -0.023483 0.468329 0.000226 12 H -0.023481 0.002372 -0.000006 -0.001573 0.000226 0.477399 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000908 0.000333 0.000120 2 C -0.044227 -0.054300 -0.000074 0.000417 3 C 0.392449 0.395183 -0.016290 -0.009513 4 C -0.009507 -0.016286 0.395185 0.392448 5 C 0.000417 -0.000074 -0.054316 -0.044216 6 C 0.000121 0.000332 0.000910 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468372 -0.023484 0.000227 -0.000080 14 H -0.023484 0.477424 -0.001573 0.000226 15 H 0.000227 -0.001573 0.477454 -0.023482 16 H -0.000080 0.000226 -0.023482 0.468355 Mulliken charges: 1 1 C -0.427136 2 C -0.219551 3 C -0.427210 4 C -0.427188 5 C -0.219549 6 C -0.427157 7 H 0.214944 8 H 0.208774 9 H 0.208775 10 H 0.217630 11 H 0.214934 12 H 0.217610 13 H 0.214931 14 H 0.217636 15 H 0.217614 16 H 0.214944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005418 2 C -0.010776 3 C 0.005357 4 C 0.005370 5 C -0.010775 6 C 0.005407 APT charges: 1 1 C 0.064279 2 C -0.168817 3 C 0.064414 4 C 0.064550 5 C -0.168818 6 C 0.064143 7 H 0.005002 8 H 0.022919 9 H 0.022920 10 H 0.003768 11 H 0.004984 12 H 0.003741 13 H 0.004821 14 H 0.003639 15 H 0.003611 16 H 0.004844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073023 2 C -0.145898 3 C 0.072874 4 C 0.073005 5 C -0.145898 6 C 0.072895 Electronic spatial extent (au): = 587.8028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8221 YY= -35.7165 ZZ= -36.1419 XY= 0.0011 XZ= -0.0001 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1770 ZZ= 2.7516 XY= 0.0011 XZ= -0.0001 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0060 ZZZ= 1.4121 XYY= -0.0001 XXY= 0.0054 XXZ= -2.2486 XZZ= 0.0000 YZZ= -0.0016 YYZ= -1.4201 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2029 YYYY= -307.7470 ZZZZ= -89.1490 XXXY= 0.0074 XXXZ= -0.0006 YYYX= -0.0057 YYYZ= -0.0014 ZZZX= -0.0001 ZZZY= -0.0022 XXYY= -116.4730 XXZZ= -75.9989 YYZZ= -68.2313 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= 0.0054 N-N= 2.288297732202D+02 E-N=-9.960050630077D+02 KE= 2.312132896076D+02 Exact polarizability: 63.753 0.004 74.238 0.000 -0.011 50.337 Approx polarizability: 59.557 0.005 74.160 0.000 -0.017 47.598 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 --- -839.9843 -2.4210 0.0006 0.0008 0.0008 4.0788 Low frequencies --- 5.0703 155.3745 381.9412 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2422138 1.1572372 0.3269555 Diagonal vibrational hyperpolarizability: -0.0011792 0.1140018 -0.5301073 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 -- -839.9843 155.3741 381.9412 Red. masses -- 8.4530 2.2250 5.3950 Frc consts -- 3.5140 0.0316 0.4637 IR Inten -- 1.6157 0.0000 0.0609 Raman Activ -- 27.0306 0.1941 42.1717 Depolar (P) -- 0.7499 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.1962 441.9375 459.3523 Red. masses -- 4.5460 2.1414 2.1542 Frc consts -- 0.4183 0.2464 0.2678 IR Inten -- 0.0002 12.1953 0.0037 Raman Activ -- 21.0913 18.2002 1.7922 Depolar (P) -- 0.7500 0.7500 0.1171 Depolar (U) -- 0.8571 0.8571 0.2097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.13 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 14 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.18 0.21 -0.06 15 1 0.22 -0.16 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.13 7 8 9 A A A Frequencies -- 459.9061 494.2816 858.4753 Red. masses -- 1.7180 1.8142 1.4366 Frc consts -- 0.2141 0.2611 0.6238 IR Inten -- 2.7901 0.0411 0.1267 Raman Activ -- 0.6337 8.1945 5.1399 Depolar (P) -- 0.7499 0.1988 0.7303 Depolar (U) -- 0.8570 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.03 -0.05 0.09 0.02 0.00 0.03 0.01 2 6 0.03 0.00 -0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 5 6 0.03 0.00 0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.03 0.01 7 1 0.03 -0.04 0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.13 0.00 -0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.13 0.00 0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.09 0.36 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 0.03 0.04 0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.3033 872.1149 886.0323 Red. masses -- 1.2603 1.4575 1.0881 Frc consts -- 0.5560 0.6531 0.5033 IR Inten -- 15.8844 71.7142 7.4159 Raman Activ -- 1.1354 6.2495 0.6271 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.13 -0.02 0.02 0.18 -0.18 0.02 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.1967 1085.2102 1105.8678 Red. masses -- 1.2294 1.0424 1.8278 Frc consts -- 0.6973 0.7233 1.3170 IR Inten -- 0.0001 0.0001 2.6476 Raman Activ -- 0.7804 3.8278 7.1274 Depolar (P) -- 0.7500 0.7500 0.0486 Depolar (U) -- 0.8571 0.8571 0.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.15 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.15 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2501 1131.1561 1160.6544 Red. masses -- 1.0767 1.9129 1.2590 Frc consts -- 0.7947 1.4421 0.9993 IR Inten -- 0.2046 26.4944 0.1523 Raman Activ -- 0.0002 0.1130 19.3077 Depolar (P) -- 0.3915 0.7500 0.3196 Depolar (U) -- 0.5627 0.8571 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.16 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.16 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5740 1188.1959 1198.0817 Red. masses -- 1.2212 1.2193 1.2364 Frc consts -- 0.9725 1.0142 1.0457 IR Inten -- 31.5130 0.0000 0.0033 Raman Activ -- 2.9755 5.4414 6.9401 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2616 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.37 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.37 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4018 1396.4246 1403.1230 Red. masses -- 1.2707 1.4489 2.0928 Frc consts -- 1.1114 1.6646 2.4276 IR Inten -- 20.3616 3.5324 2.1073 Raman Activ -- 3.2385 7.0431 2.6111 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.44 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.44 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 13 1 -0.14 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.14 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6629 1423.4763 1582.9884 Red. masses -- 1.8759 1.3469 1.3353 Frc consts -- 2.2214 1.6080 1.9715 IR Inten -- 0.1061 0.0000 10.4231 Raman Activ -- 9.9426 8.8836 0.0175 Depolar (P) -- 0.0500 0.7500 0.7461 Depolar (U) -- 0.0952 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 -0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.03 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7480 1671.4515 1687.0333 Red. masses -- 1.1983 1.2691 1.4706 Frc consts -- 1.8069 2.0889 2.4660 IR Inten -- 0.0000 0.5758 1.0051 Raman Activ -- 9.3472 3.5412 21.9991 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.05 -0.01 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.01 -0.09 -0.01 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.01 0.09 0.04 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 -0.01 -0.09 -0.01 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.05 -0.01 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.01 0.13 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.06 -0.20 -0.03 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.01 0.13 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.06 -0.20 -0.03 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.05 -0.13 -0.37 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.11 -0.43 0.07 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.11 -0.43 0.07 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.05 -0.13 -0.37 31 32 33 A A A Frequencies -- 1687.1781 1747.5232 3301.8816 Red. masses -- 1.2655 2.8538 1.0713 Frc consts -- 2.1225 5.1348 6.8818 IR Inten -- 7.5238 0.0000 0.4870 Raman Activ -- 11.9613 22.2732 20.8551 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 0.02 0.03 -0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 -0.01 0.03 0.03 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.03 0.03 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.03 -0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.08 0.04 0.02 -0.12 0.03 0.00 0.02 0.00 7 1 -0.01 0.17 -0.40 0.01 0.00 0.20 -0.04 0.20 0.12 8 1 0.00 -0.07 -0.03 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.07 -0.03 0.00 -0.38 0.00 0.09 0.00 0.54 10 1 0.09 0.41 0.07 0.02 0.30 0.08 0.00 -0.01 0.17 11 1 0.01 0.17 -0.40 0.01 0.00 -0.20 -0.04 -0.20 -0.12 12 1 -0.09 0.41 0.07 0.01 -0.30 -0.08 0.00 0.01 -0.17 13 1 0.03 -0.12 -0.23 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.03 -0.20 0.04 -0.01 -0.30 0.07 0.00 -0.01 -0.20 15 1 0.03 -0.20 0.04 -0.01 0.30 -0.07 0.00 0.01 0.20 16 1 -0.03 -0.12 -0.23 -0.01 0.00 0.20 -0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8501 3307.1226 3308.8882 Red. masses -- 1.0590 1.0817 1.0750 Frc consts -- 6.8064 6.9702 6.9343 IR Inten -- 0.0096 27.4138 30.9867 Raman Activ -- 26.9462 77.9379 1.9988 Depolar (P) -- 0.7500 0.6977 0.7500 Depolar (U) -- 0.8571 0.8219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.27 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 -0.02 -0.11 0.00 0.64 -0.07 0.00 0.40 9 1 0.00 0.00 0.02 0.11 0.00 0.64 -0.07 0.00 -0.40 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.36 11 1 -0.05 -0.27 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.36 13 1 0.05 0.25 -0.15 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.25 0.15 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4778 3324.5952 3379.7966 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8455 6.9309 7.5045 IR Inten -- 30.9144 1.1553 0.0006 Raman Activ -- 0.3128 361.4464 23.5269 Depolar (P) -- 0.6075 0.0784 0.7500 Depolar (U) -- 0.7559 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.06 -0.27 -0.16 0.07 -0.33 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.02 0.30 11 1 0.06 0.29 0.17 -0.06 -0.27 -0.16 0.07 0.33 0.18 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.02 -0.30 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.37 0.00 0.02 0.35 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.00 0.02 0.35 0.00 -0.03 -0.31 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8906 3396.8266 3403.6478 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6029 IR Inten -- 1.5742 12.5899 40.0445 Raman Activ -- 36.0237 92.0221 97.8843 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.19 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 11 1 0.07 0.33 0.19 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 13 1 0.07 0.32 -0.18 0.07 0.32 -0.18 0.06 0.30 -0.16 14 1 0.00 -0.03 -0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.32 0.18 -0.07 0.32 -0.18 -0.06 0.30 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94604 480.19238 758.22706 X 1.00000 0.00010 0.00000 Y -0.00010 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18037 0.11423 Rotational constants (GHZ): 4.53514 3.75837 2.38021 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.8 (Joules/Mol) 95.30110 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.55 549.53 568.60 635.85 660.90 (Kelvin) 661.70 711.16 1235.15 1244.98 1254.78 1274.80 1411.72 1561.37 1591.10 1610.35 1627.48 1669.92 1672.68 1709.55 1723.77 1753.01 2009.14 2018.78 2039.70 2048.06 2277.56 2301.68 2404.84 2427.26 2427.47 2514.29 4750.67 4752.06 4758.21 4760.75 4773.10 4783.35 4862.77 4868.66 4887.27 4897.08 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157501 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450931 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.599 8.939 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257983D-56 -56.588410 -130.299628 Total V=0 0.185225D+14 13.267699 30.550006 Vib (Bot) 0.647780D-69 -69.188573 -159.312576 Vib (Bot) 1 0.130298D+01 0.114937 0.264653 Vib (Bot) 2 0.472743D+00 -0.325375 -0.749204 Vib (Bot) 3 0.452587D+00 -0.344297 -0.792774 Vib (Bot) 4 0.390563D+00 -0.408309 -0.940167 Vib (Bot) 5 0.370476D+00 -0.431239 -0.992966 Vib (Bot) 6 0.369861D+00 -0.431962 -0.994628 Vib (Bot) 7 0.334193D+00 -0.476003 -1.096037 Vib (V=0) 0.465089D+01 0.667536 1.537058 Vib (V=0) 1 0.189562D+01 0.277751 0.639546 Vib (V=0) 2 0.118810D+01 0.074854 0.172358 Vib (V=0) 3 0.117441D+01 0.069822 0.160770 Vib (V=0) 4 0.113446D+01 0.054789 0.126157 Vib (V=0) 5 0.112230D+01 0.050108 0.115377 Vib (V=0) 6 0.112193D+01 0.049966 0.115051 Vib (V=0) 7 0.110140D+01 0.041946 0.096584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136259D+06 5.134366 11.822314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104877 0.000037745 -0.000071936 2 6 0.000025971 -0.000083988 0.000062126 3 6 -0.000122507 0.000046501 -0.000011702 4 6 0.000113526 0.000041712 -0.000005909 5 6 -0.000025336 -0.000085465 0.000062685 6 6 -0.000095261 0.000033796 -0.000080165 7 1 -0.000005426 -0.000003459 0.000001583 8 1 -0.000019344 -0.000001629 0.000024986 9 1 0.000018285 -0.000004781 0.000024940 10 1 0.000009875 0.000010120 -0.000002437 11 1 -0.000007710 -0.000006549 0.000006724 12 1 -0.000001709 0.000004823 -0.000001624 13 1 0.000009019 0.000003968 0.000002842 14 1 -0.000002348 0.000000134 -0.000005485 15 1 -0.000005704 0.000006845 -0.000003273 16 1 0.000003791 0.000000227 -0.000003354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122507 RMS 0.000043860 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 --- -0.29498 0.00200 0.01294 0.01327 0.01570 Eigenvalues --- 0.01642 0.02293 0.02719 0.03239 0.03724 Eigenvalues --- 0.04339 0.04491 0.04587 0.05867 0.06304 Eigenvalues --- 0.08686 0.08962 0.09427 0.10102 0.10703 Eigenvalues --- 0.12076 0.17014 0.17215 0.18884 0.19088 Eigenvalues --- 0.19179 0.25777 0.26400 0.32083 0.34751 Eigenvalues --- 0.46094 0.54455 0.68653 0.70912 0.88229 Eigenvalues --- 1.02248 1.02859 1.04594 1.12910 1.25059 Eigenvalues --- 1.26041 1.39738 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: X3 X4 X6 X1 Y5 1 0.48044 -0.48044 0.48010 -0.48009 0.13600 Y2 Y3 Y6 Y4 Y1 1 0.13600 -0.06820 -0.06808 -0.06801 -0.06789 Angle between quadratic step and forces= 74.46 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000004 0.000034 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.02195 0.00010 0.00000 0.00033 0.00033 2.02228 Y1 -2.27990 0.00004 0.00000 -0.00019 -0.00019 -2.28009 Z1 0.33774 -0.00007 0.00000 -0.00071 -0.00067 0.33706 X2 2.62628 0.00003 0.00000 0.00007 0.00007 2.62634 Y2 -0.00084 -0.00008 0.00000 0.00000 0.00001 -0.00083 Z2 -0.78244 0.00006 0.00000 0.00035 0.00038 -0.78206 X3 2.02233 -0.00012 0.00000 -0.00063 -0.00063 2.02170 Y3 2.27932 0.00005 0.00000 0.00007 0.00007 2.27939 Z3 0.33654 -0.00001 0.00000 0.00055 0.00059 0.33713 X4 -2.02117 0.00011 0.00000 0.00051 0.00050 -2.02067 Y4 2.27997 0.00004 0.00000 0.00035 0.00034 2.28031 Z4 0.33768 -0.00001 0.00000 -0.00060 -0.00056 0.33712 X5 -2.62626 -0.00003 0.00000 -0.00007 -0.00007 -2.62633 Y5 0.00071 -0.00009 0.00000 -0.00034 -0.00036 0.00036 Z5 -0.78247 0.00006 0.00000 0.00036 0.00039 -0.78207 X6 -2.02313 -0.00010 0.00000 -0.00019 -0.00018 -2.02331 Y6 -2.27924 0.00003 0.00000 0.00007 0.00006 -2.27918 Z6 0.33659 -0.00008 0.00000 0.00042 0.00045 0.33705 X7 2.41130 -0.00001 0.00000 -0.00043 -0.00042 2.41088 Y7 -4.01425 0.00000 0.00000 0.00016 0.00016 -4.01409 Z7 -0.64158 0.00000 0.00000 -0.00157 -0.00153 -0.64311 X8 2.96149 -0.00002 0.00000 -0.00014 -0.00014 2.96135 Y8 -0.00144 0.00000 0.00000 0.00074 0.00074 -0.00070 Z8 -2.78872 0.00002 0.00000 0.00036 0.00039 -2.78833 X9 -2.96141 0.00002 0.00000 0.00008 0.00009 -2.96133 Y9 0.00137 0.00000 0.00000 -0.00071 -0.00073 0.00064 Z9 -2.78876 0.00002 0.00000 0.00038 0.00041 -2.78834 X10 -2.07249 0.00001 0.00000 0.00065 0.00066 -2.07183 Y10 -2.42070 0.00001 0.00000 0.00044 0.00043 -2.42027 Z10 2.36107 0.00000 0.00000 0.00048 0.00052 2.36159 X11 -2.41248 -0.00001 0.00000 -0.00022 -0.00021 -2.41269 Y11 -4.01278 -0.00001 0.00000 -0.00021 -0.00022 -4.01300 Z11 -0.64414 0.00001 0.00000 0.00098 0.00101 -0.64313 X12 2.07022 0.00000 0.00000 0.00049 0.00050 2.07072 Y12 -2.41994 0.00000 0.00000 -0.00127 -0.00127 -2.42120 Z12 2.36234 0.00000 0.00000 -0.00077 -0.00074 2.36160 X13 2.41227 0.00001 0.00000 0.00041 0.00040 2.41267 Y13 4.01282 0.00000 0.00000 0.00013 0.00013 4.01295 Z13 -0.64405 0.00000 0.00000 0.00099 0.00103 -0.64303 X14 2.07290 0.00000 0.00000 -0.00087 -0.00088 2.07202 Y14 2.42067 0.00000 0.00000 -0.00036 -0.00036 2.42031 Z14 2.36104 -0.00001 0.00000 0.00058 0.00061 2.36165 X15 -2.07069 -0.00001 0.00000 -0.00024 -0.00025 -2.07093 Y15 2.41981 0.00001 0.00000 0.00144 0.00143 2.42125 Z15 2.36231 0.00000 0.00000 -0.00071 -0.00067 2.36164 X16 -2.41108 0.00000 0.00000 0.00024 0.00023 -2.41085 Y16 4.01431 0.00000 0.00000 -0.00025 -0.00026 4.01404 Z16 -0.64144 0.00000 0.00000 -0.00164 -0.00160 -0.64304 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-3.841611D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|WD812|05-Nov-2014| 0||# freq hf/3-21g scrf=check guess=tcheck geom=connectivity||Title Ca rd Required||0,1|C,1.069969,-1.206473,0.178722|C,1.389765,-0.000443,-0 .414049|C,1.070172,1.206166,0.178091|C,-1.069557,1.206507,0.178695|C,- 1.389759,0.000378,-0.414063|C,-1.070593,-1.206124,0.178118|H,1.276003, -2.124249,-0.339507|H,1.567151,-0.000764,-1.475728|H,-1.567112,0.00072 3,-1.475747|H,-1.096712,-1.280978,1.249425|H,-1.276628,-2.123473,-0.34 0862|H,1.095514,-1.280575,1.250097|H,1.276517,2.123493,-0.340819|H,1.0 96929,1.280963,1.249409|H,-1.095761,1.28051,1.250082|H,-1.275889,2.124 28,-0.339434||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD= 6.168e-009|RMSF=4.386e-005|ZeroPoint=0.151872|Thermal=0.1575006|Dipole =-0.000004,-0.0000908,0.062297|DipoleDeriv=0.0729279,-0.0702529,-0.036 5816,0.0092994,0.0551781,0.0378668,0.1817044,0.0343489,0.0647311,-0.56 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7,-0.00000379,-0.00000023,0.00000335|||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 05 16:45:54 2014.