Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12016. 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\Boat TS\OPT_CHAIR_QST2_CHANGESHAPE_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 0.17845 1.20625 1.07038 C -0.4141 0.00002 1.38971 C 0.17845 -1.20628 1.07 C 0.17845 -1.20628 -1.07 C -0.4141 0.00002 -1.38971 C 0.17845 1.20625 -1.07038 H -0.34044 2.12383 1.2756 H -1.47561 0. 1.56811 H -1.47561 0. -1.56811 H 1.24975 1.28085 -1.09628 H -0.34044 2.12383 -1.2756 H 1.24975 1.28085 1.09628 H -0.34021 -2.12391 1.27559 H 1.24977 -1.28073 1.09605 H 1.24977 -1.28073 -1.09605 H -0.34021 -2.12391 -1.27559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389707 3 6 0 0.178446 -1.206275 1.069999 4 6 0 0.178446 -1.206275 -1.069999 5 6 0 -0.414104 0.000017 -1.389707 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -0.340439 2.123829 1.275598 8 1 0 -1.475605 0.000003 1.568112 9 1 0 -1.475605 0.000003 -1.568112 10 1 0 1.249752 1.280854 -1.096281 11 1 0 -0.340439 2.123829 -1.275598 12 1 0 1.249752 1.280854 1.096281 13 1 0 -0.340210 -2.123910 1.275592 14 1 0 1.249774 -1.280725 1.096049 15 1 0 1.249774 -1.280725 -1.096049 16 1 0 -0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225131 2.802929 2.139998 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225131 2.412524 1.381334 7 H 1.073923 2.128151 3.376552 4.106173 3.408791 8 H 2.106812 1.076389 2.106919 3.339255 3.142527 9 H 3.339540 3.142527 3.339255 2.106919 1.076389 10 H 2.418194 3.254089 3.467892 2.708172 2.120155 11 H 2.571922 3.408791 4.106173 3.376552 2.128151 12 H 1.074213 2.120155 2.708172 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571547 3.408863 14 H 2.708033 2.120147 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120147 16 H 4.106400 3.408863 2.571547 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339540 2.425861 0.000000 9 H 2.106812 3.726382 3.136224 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073923 2.551196 3.726382 2.425861 1.808720 12 H 2.418194 1.808720 3.048077 4.020838 2.192562 13 H 4.106400 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761915 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954983 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954983 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761915 3.371646 2.977195 2.192098 0.000000 16 H 4.247739 4.443667 2.551184 2.977195 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 -1.206249 1.070375 2 6 0 0.414104 -0.000017 1.389707 3 6 0 -0.178446 1.206275 1.069999 4 6 0 -0.178446 1.206275 -1.069999 5 6 0 0.414104 -0.000017 -1.389707 6 6 0 -0.178446 -1.206249 -1.070375 7 1 0 0.340439 -2.123829 1.275598 8 1 0 1.475605 -0.000003 1.568112 9 1 0 1.475605 -0.000003 -1.568112 10 1 0 -1.249752 -1.280854 -1.096281 11 1 0 0.340439 -2.123829 -1.275598 12 1 0 -1.249752 -1.280854 1.096281 13 1 0 0.340210 2.123910 1.275592 14 1 0 -1.249774 1.280725 1.096049 15 1 0 -1.249774 1.280725 -1.096049 16 1 0 0.340210 2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353343 3.7581403 2.3802043 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8305672595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802002 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 symmetry-blocked form, NReq=5785819. 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 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.28D-03 6.15D-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= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.31D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.88D-12 5.50D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.15D-13 1.80D-07. InvSVY: IOpt=1 It= 1 EMax= 4.17D-16 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= 1.64D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.27D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.20D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.13D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.18D-13 8.08D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 171 with 27 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31332 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17058 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53558 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25688 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46721 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86642 1.97375 2.11121 2.63433 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342005 0.439431 -0.105890 -0.020032 -0.032947 0.080922 2 C 0.439431 5.282053 0.439038 -0.032993 -0.086027 -0.032947 3 C -0.105890 0.439038 5.342132 0.081405 -0.032993 -0.020032 4 C -0.020032 -0.032993 0.081405 5.342132 0.439038 -0.105890 5 C -0.032947 -0.086027 -0.032993 0.439038 5.282053 0.439431 6 C 0.080922 -0.032947 -0.020032 -0.105890 0.439431 5.342005 7 H 0.392458 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 10 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392458 12 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 13 H 0.003247 -0.044220 0.392445 -0.009518 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009518 0.392445 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043395 0.000471 -0.016244 -0.009485 0.395243 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043394 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043394 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043395 0.395243 0.392458 -0.016244 7 H 0.468326 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469525 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469525 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477298 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468326 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477298 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044220 -0.054301 -0.000075 0.000419 3 C 0.392445 0.395222 -0.016291 -0.009518 4 C -0.009518 -0.016291 0.395222 0.392445 5 C 0.000419 -0.000075 -0.054301 -0.044220 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468344 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477354 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477354 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468344 Mulliken charges: 1 1 C -0.427159 2 C -0.219642 3 C -0.427211 4 C -0.427211 5 C -0.219642 6 C -0.427159 7 H 0.214942 8 H 0.208832 9 H 0.208832 10 H 0.217641 11 H 0.214942 12 H 0.217641 13 H 0.214945 14 H 0.217652 15 H 0.217652 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 APT charges: 1 1 C 0.064054 2 C -0.168512 3 C 0.064243 4 C 0.064243 5 C -0.168512 6 C 0.064054 7 H 0.004960 8 H 0.022929 9 H 0.022929 10 H 0.003785 11 H 0.004960 12 H 0.003785 13 H 0.004842 14 H 0.003697 15 H 0.003697 16 H 0.004842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072800 2 C -0.145583 3 C 0.072783 4 C 0.072783 5 C -0.145583 6 C 0.072800 Electronic spatial extent (au): = 587.8032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= -0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7163 ZZ= -44.8231 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7537 YY= 3.1766 ZZ= -5.9302 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4134 YYY= -0.0031 ZZZ= 0.0000 XYY= 1.4219 XXY= -0.0020 XXZ= 0.0000 XZZ= 2.2579 YZZ= 0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7258 ZZZZ= -435.2132 XXXY= 0.0035 XXXZ= 0.0000 YYYX= 0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9848 YYZZ= -116.5106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305672595D+02 E-N=-9.960072624052D+02 KE= 2.312136713417D+02 Symmetry A' KE= 1.154366013748D+02 Symmetry A" KE= 1.157770699669D+02 Exact polarizability: 50.331 0.008 74.244 0.000 0.000 63.761 Approx polarizability: 47.590 0.013 74.167 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9349 -4.6441 -0.0009 0.0004 0.0009 2.5666 Low frequencies --- 3.0928 155.1796 382.0294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3263426 1.1496034 6.2291062 Diagonal vibrational hyperpolarizability: 0.5455118 0.0933315 0.0000000 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 -- -839.9349 155.1794 382.0294 Red. masses -- 8.4434 2.2251 5.3997 Frc consts -- 3.5096 0.0316 0.4643 IR Inten -- 1.5817 0.0000 0.0609 Raman Activ -- 27.0476 0.1950 42.4152 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.40 0.16 -0.04 0.01 0.00 -0.01 0.29 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 -0.03 0.06 -0.40 -0.16 -0.04 -0.01 0.00 0.01 0.29 4 6 -0.03 0.06 0.40 0.16 0.04 -0.01 0.00 0.01 -0.29 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 0.03 0.06 -0.40 -0.16 0.04 0.01 0.00 -0.01 -0.29 7 1 0.03 -0.01 0.02 0.33 0.04 -0.05 -0.01 -0.02 0.28 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.03 0.00 0.36 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.03 0.00 -0.36 10 1 0.03 0.06 0.27 -0.17 0.22 0.12 0.00 0.00 -0.08 11 1 0.03 -0.01 -0.02 -0.33 -0.04 -0.05 -0.01 -0.02 -0.28 12 1 0.03 0.06 -0.27 0.17 -0.22 0.12 0.00 0.00 0.08 13 1 -0.03 -0.01 -0.02 -0.33 0.04 0.05 -0.01 0.02 0.28 14 1 -0.03 0.06 0.27 -0.17 -0.22 -0.12 0.00 0.00 0.08 15 1 -0.03 0.06 -0.27 0.17 0.22 -0.12 0.00 0.00 -0.08 16 1 -0.03 -0.01 0.02 0.33 -0.04 0.05 -0.01 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.1794 441.8822 459.3503 Red. masses -- 4.5454 2.1409 2.1539 Frc consts -- 0.4182 0.2463 0.2678 IR Inten -- 0.0001 12.1174 0.0038 Raman Activ -- 21.1189 18.2305 1.8071 Depolar (P) -- 0.7500 0.7500 0.1140 Depolar (U) -- 0.8571 0.8571 0.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 2 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 3 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 4 6 0.04 -0.16 0.21 -0.09 0.00 -0.08 0.05 0.05 0.07 5 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 6 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 7 1 0.04 0.16 -0.23 0.09 0.00 -0.04 0.14 0.02 0.03 8 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 9 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 10 1 -0.04 -0.17 -0.22 -0.09 0.06 -0.24 0.06 -0.20 0.18 11 1 -0.04 -0.16 -0.23 -0.09 0.00 -0.04 0.14 0.02 -0.03 12 1 0.04 0.17 -0.22 0.09 -0.06 -0.24 0.06 -0.20 -0.18 13 1 -0.04 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 14 1 -0.04 0.17 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 15 1 0.04 -0.17 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 16 1 0.04 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8920 494.2566 858.5984 Red. masses -- 1.7179 1.8141 1.4367 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.8263 0.0415 0.1294 Raman Activ -- 0.6240 8.2038 5.1502 Depolar (P) -- 0.7500 0.1974 0.7311 Depolar (U) -- 0.8571 0.3297 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.01 -0.02 0.09 -0.05 -0.01 0.03 0.00 2 6 0.12 0.00 0.03 0.08 0.00 0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 -0.01 -0.02 -0.09 -0.05 -0.01 -0.04 0.00 4 6 0.03 0.09 -0.01 -0.02 -0.09 0.05 -0.01 -0.04 0.00 5 6 -0.12 0.00 0.03 0.08 0.00 -0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 -0.01 -0.02 0.09 0.05 -0.01 0.03 0.00 7 1 -0.28 -0.04 0.03 -0.25 -0.03 0.01 0.13 0.03 -0.38 8 1 0.10 0.00 0.13 0.04 0.00 0.31 0.07 0.00 -0.23 9 1 -0.10 0.00 0.13 0.04 0.00 -0.31 0.07 0.00 0.23 10 1 0.05 -0.36 -0.09 -0.04 0.32 0.12 -0.01 -0.08 -0.22 11 1 0.28 0.04 0.03 -0.25 -0.03 -0.01 0.13 0.03 0.38 12 1 -0.05 0.36 -0.09 -0.04 0.32 -0.12 -0.01 -0.08 0.22 13 1 -0.28 0.04 0.03 -0.25 0.03 0.01 0.12 -0.03 -0.38 14 1 -0.05 -0.36 -0.09 -0.04 -0.32 -0.12 0.00 0.08 0.21 15 1 0.05 0.36 -0.09 -0.04 -0.32 0.12 0.00 0.08 -0.21 16 1 0.28 -0.04 0.03 -0.25 0.03 -0.01 0.12 -0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1412 872.2351 886.2450 Red. masses -- 1.2609 1.4576 1.0875 Frc consts -- 0.5561 0.6534 0.5033 IR Inten -- 15.5459 71.4994 7.5940 Raman Activ -- 1.1176 6.2512 0.6494 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 0.03 0.03 -0.04 -0.02 0.03 -0.03 -0.03 0.02 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 3 6 -0.03 0.03 0.04 -0.02 -0.03 -0.03 0.03 0.02 -0.01 4 6 -0.03 0.03 -0.04 0.02 0.03 -0.03 0.03 0.02 0.01 5 6 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 6 6 0.03 0.03 0.04 0.02 -0.03 -0.03 -0.03 0.02 -0.01 7 1 -0.04 -0.06 -0.29 0.04 -0.01 -0.38 0.20 0.07 -0.37 8 1 0.00 -0.06 0.00 0.09 0.00 -0.39 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.09 0.00 -0.39 0.00 -0.09 0.00 10 1 0.03 0.12 0.37 0.02 0.02 0.12 -0.01 -0.18 -0.18 11 1 -0.04 -0.06 0.29 -0.04 0.01 -0.38 0.20 0.07 0.37 12 1 0.03 0.12 -0.37 -0.02 -0.02 0.12 -0.01 -0.18 0.18 13 1 0.05 -0.06 0.28 0.04 0.01 -0.38 -0.20 0.07 0.37 14 1 -0.03 0.12 0.38 -0.02 0.02 0.12 0.01 -0.18 -0.18 15 1 -0.03 0.12 -0.38 0.02 -0.02 0.12 0.01 -0.18 0.18 16 1 0.05 -0.06 -0.28 -0.04 -0.01 -0.38 -0.20 0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.1759 1085.0775 1106.0115 Red. masses -- 1.2291 1.0425 1.8260 Frc consts -- 0.6972 0.7232 1.3161 IR Inten -- 0.0001 0.0001 2.6326 Raman Activ -- 0.7699 3.8104 7.0463 Depolar (P) -- 0.7500 0.7500 0.0515 Depolar (U) -- 0.8571 0.8571 0.0980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 0.01 -0.01 0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 -0.01 -0.01 -0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.11 -0.04 7 1 0.19 0.11 -0.27 -0.15 -0.15 -0.25 0.23 0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.11 0.00 -0.41 10 1 0.04 0.20 0.27 -0.01 -0.26 0.24 0.01 -0.07 0.09 11 1 -0.19 -0.11 -0.27 0.15 0.15 -0.25 0.23 0.20 0.18 12 1 -0.04 -0.20 0.27 0.01 0.26 0.24 0.01 -0.07 -0.09 13 1 -0.19 0.11 0.27 0.14 -0.15 0.25 0.23 -0.20 -0.18 14 1 0.04 -0.20 -0.27 -0.01 0.26 -0.24 0.01 0.07 -0.09 15 1 -0.04 0.20 -0.27 0.01 -0.26 -0.24 0.01 0.07 0.09 16 1 0.19 -0.11 0.27 -0.14 0.15 0.25 0.23 -0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.1845 1131.2279 1160.5495 Red. masses -- 1.0767 1.9125 1.2583 Frc consts -- 0.7946 1.4420 0.9985 IR Inten -- 0.2054 26.5112 0.1513 Raman Activ -- 0.0001 0.1111 19.3578 Depolar (P) -- 0.4041 0.7500 0.3175 Depolar (U) -- 0.5756 0.8571 0.4819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.01 0.14 -0.01 0.00 0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.02 0.00 0.03 3 6 0.03 0.02 0.01 -0.01 -0.14 -0.01 0.00 -0.06 -0.03 4 6 0.03 0.02 -0.01 0.01 0.14 -0.01 0.00 -0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.02 0.00 -0.03 6 6 -0.03 0.02 0.01 0.01 -0.14 -0.01 0.00 0.06 0.03 7 1 0.15 0.17 0.19 0.27 0.32 0.05 0.10 0.20 0.36 8 1 0.00 -0.26 0.00 -0.07 0.00 0.18 0.00 0.00 -0.13 9 1 0.00 -0.26 0.00 0.07 0.00 0.18 0.00 0.00 0.13 10 1 -0.01 -0.25 0.25 -0.01 0.08 0.17 0.01 -0.03 -0.24 11 1 0.15 0.17 -0.19 -0.27 -0.32 0.05 0.10 0.20 -0.36 12 1 -0.01 -0.25 -0.25 0.01 -0.08 0.17 0.01 -0.03 0.24 13 1 -0.15 0.17 -0.19 0.27 -0.32 0.05 0.10 -0.20 0.36 14 1 0.01 -0.25 0.25 0.01 0.08 0.17 0.01 0.03 0.24 15 1 0.01 -0.25 -0.25 -0.01 -0.08 0.17 0.01 0.03 -0.24 16 1 -0.15 0.17 0.19 -0.27 0.32 0.05 0.10 -0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5534 1188.0784 1197.8978 Red. masses -- 1.2208 1.2204 1.2365 Frc consts -- 0.9721 1.0149 1.0454 IR Inten -- 31.5047 0.0000 0.0024 Raman Activ -- 2.9910 5.5019 6.9261 Depolar (P) -- 0.7500 0.1519 0.7500 Depolar (U) -- 0.8571 0.2638 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 0.00 -0.01 -0.07 2 6 0.04 0.00 -0.06 0.05 0.00 -0.03 0.00 -0.01 0.00 3 6 -0.03 0.02 0.03 -0.02 0.04 -0.02 0.00 -0.01 0.07 4 6 0.03 -0.02 0.03 -0.02 0.04 0.02 0.00 0.01 0.07 5 6 -0.04 0.00 -0.06 0.05 0.00 0.03 0.00 0.01 0.00 6 6 0.03 0.02 0.03 -0.02 -0.04 0.02 0.00 0.01 -0.07 7 1 0.02 -0.07 -0.35 -0.02 -0.06 -0.03 -0.04 0.05 0.33 8 1 -0.05 0.00 0.46 -0.03 0.00 0.44 0.00 -0.02 0.00 9 1 0.05 0.00 0.46 -0.03 0.00 -0.44 0.00 0.02 0.00 10 1 0.03 0.02 0.09 -0.03 -0.02 -0.38 0.00 -0.02 0.37 11 1 -0.02 0.07 -0.35 -0.02 -0.06 0.03 0.04 -0.05 0.33 12 1 -0.03 -0.02 0.09 -0.03 -0.02 0.38 0.00 0.02 0.37 13 1 0.02 0.07 -0.35 -0.02 0.06 -0.03 0.04 0.05 -0.33 14 1 -0.03 0.02 0.09 -0.03 0.02 0.38 0.00 0.02 -0.36 15 1 0.03 -0.02 0.09 -0.03 0.02 -0.38 0.00 -0.02 -0.36 16 1 -0.02 -0.07 -0.35 -0.02 0.06 0.03 -0.04 -0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2170 1396.3731 1403.1167 Red. masses -- 1.2711 1.4485 2.0924 Frc consts -- 1.1114 1.6641 2.4271 IR Inten -- 20.4021 3.4897 2.1105 Raman Activ -- 3.2235 7.0375 2.5993 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 0.03 0.07 -0.05 -0.05 0.02 0.09 0.02 0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 -0.04 3 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 0.09 -0.02 0.03 4 6 0.00 0.03 0.07 0.05 -0.05 0.02 -0.09 0.02 0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 -0.04 6 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 -0.09 -0.02 0.03 7 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 -0.04 -0.07 -0.15 8 1 0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 -0.04 9 1 -0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 -0.04 10 1 -0.01 0.06 -0.44 -0.05 -0.19 0.23 -0.07 -0.41 0.06 11 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 0.04 0.07 -0.15 12 1 0.01 -0.06 -0.44 -0.05 -0.19 -0.23 0.07 0.41 0.06 13 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 -0.04 0.07 -0.15 14 1 0.01 0.06 -0.45 0.05 -0.20 0.23 0.07 -0.41 0.06 15 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 -0.07 0.41 0.06 16 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 0.04 -0.07 -0.15 25 26 27 A' A" A' Frequencies -- 1417.6690 1423.4317 1582.9901 Red. masses -- 1.8760 1.3465 1.3354 Frc consts -- 2.2214 1.6074 1.9716 IR Inten -- 0.1057 0.0000 10.4314 Raman Activ -- 9.9465 8.9158 0.0181 Depolar (P) -- 0.0502 0.7500 0.7474 Depolar (U) -- 0.0956 0.8571 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 2 6 -0.15 0.00 -0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 4 6 0.08 -0.01 -0.01 -0.06 0.04 0.02 -0.03 -0.01 0.02 5 6 -0.15 0.00 0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 -0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 7 1 -0.06 -0.08 -0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 8 1 -0.17 0.00 -0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 -0.20 0.05 0.20 -0.03 0.03 -0.15 -0.01 11 1 -0.06 -0.08 0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 12 1 0.06 0.39 0.20 -0.05 -0.20 -0.03 0.03 -0.15 0.01 13 1 -0.06 0.08 -0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 14 1 0.06 -0.39 0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 15 1 0.06 -0.39 -0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 16 1 -0.06 0.08 0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 28 29 30 A" A" A' Frequencies -- 1599.7111 1671.4309 1687.0077 Red. masses -- 1.1982 1.2694 1.4903 Frc consts -- 1.8066 2.0895 2.4989 IR Inten -- 0.0000 0.5730 0.4938 Raman Activ -- 9.3543 3.5300 22.7574 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 0.03 0.01 0.00 0.04 0.06 0.01 0.01 0.06 -0.02 2 6 0.00 0.08 0.00 -0.03 0.00 -0.02 0.01 -0.10 0.00 3 6 -0.03 0.01 0.00 0.04 -0.06 0.01 -0.03 0.09 0.01 4 6 0.03 -0.01 0.00 -0.04 0.06 0.01 -0.03 0.09 -0.01 5 6 0.00 -0.08 0.00 0.03 0.00 -0.02 0.01 -0.10 0.00 6 6 -0.03 -0.01 0.00 -0.04 -0.06 0.01 0.01 0.06 0.02 7 1 -0.30 -0.19 -0.03 -0.33 -0.16 -0.03 -0.18 -0.04 0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.01 0.24 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.01 0.24 0.00 10 1 -0.04 0.26 0.05 -0.06 0.32 0.04 0.04 -0.25 -0.07 11 1 0.30 0.19 -0.03 0.33 0.16 -0.03 -0.18 -0.04 -0.06 12 1 0.04 -0.26 0.05 0.06 -0.32 0.04 0.04 -0.25 0.07 13 1 0.30 -0.19 0.03 -0.33 0.16 -0.03 0.34 -0.11 -0.06 14 1 -0.04 -0.26 -0.05 0.06 0.32 0.04 -0.07 -0.41 -0.11 15 1 0.04 0.26 -0.05 -0.06 -0.32 0.04 -0.07 -0.41 0.11 16 1 -0.30 0.19 0.03 0.33 -0.16 -0.03 0.34 -0.11 0.06 31 32 33 A' A" A" Frequencies -- 1687.1461 1747.6121 3301.9574 Red. masses -- 1.2520 2.8566 1.0715 Frc consts -- 2.0997 5.1404 6.8830 IR Inten -- 8.0244 0.0000 0.5175 Raman Activ -- 11.1816 22.4644 20.9496 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 -0.04 -0.07 0.00 0.03 0.12 0.02 0.00 0.02 0.00 2 6 0.02 0.02 0.02 0.00 -0.22 0.00 0.05 0.00 0.01 3 6 -0.03 0.04 -0.01 -0.03 0.12 -0.02 0.01 -0.02 0.00 4 6 -0.03 0.04 0.01 0.03 -0.12 -0.02 -0.01 0.02 0.00 5 6 0.02 0.02 -0.02 0.00 0.22 0.00 -0.05 0.00 0.01 6 6 -0.04 -0.07 0.00 -0.03 -0.12 0.02 0.00 -0.02 0.00 7 1 0.38 0.17 0.00 -0.20 0.00 0.01 0.12 -0.21 0.04 8 1 0.03 -0.05 0.00 0.00 0.38 0.00 -0.54 0.00 -0.09 9 1 0.03 -0.05 0.00 0.00 -0.38 0.00 0.54 0.00 -0.09 10 1 -0.07 0.38 0.08 -0.08 0.30 0.01 0.17 0.01 0.00 11 1 0.38 0.17 0.00 0.20 0.00 0.01 -0.12 0.21 0.04 12 1 -0.07 0.38 -0.08 0.08 -0.30 0.01 -0.17 -0.01 0.00 13 1 0.27 -0.14 0.03 0.20 0.00 -0.01 0.13 0.22 0.05 14 1 -0.05 -0.24 -0.04 -0.07 -0.30 -0.01 -0.19 0.01 0.00 15 1 -0.05 -0.24 0.04 0.07 0.30 -0.01 0.19 -0.01 0.00 16 1 0.27 -0.14 -0.03 -0.20 0.00 -0.01 -0.13 -0.22 0.05 34 35 36 A" A' A" Frequencies -- 3303.0191 3307.1866 3309.0624 Red. masses -- 1.0590 1.0817 1.0748 Frc consts -- 6.8069 6.9705 6.9343 IR Inten -- 0.0064 27.3583 30.9776 Raman Activ -- 26.9213 77.9058 1.9904 Depolar (P) -- 0.7500 0.6976 0.7500 Depolar (U) -- 0.8571 0.8219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.16 -0.26 0.05 -0.09 0.15 -0.03 0.10 -0.18 0.03 8 1 -0.02 0.00 0.00 0.64 0.00 0.11 0.40 0.00 0.07 9 1 0.02 0.00 0.00 0.64 0.00 -0.11 -0.40 0.00 0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.36 0.02 0.00 11 1 -0.16 0.26 0.05 -0.09 0.15 0.03 -0.10 0.18 0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.36 -0.02 0.00 13 1 -0.15 -0.26 -0.05 -0.09 -0.15 -0.03 0.10 0.17 0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.15 0.26 -0.05 -0.09 -0.15 0.03 -0.10 -0.17 0.03 37 38 39 A' A' A" Frequencies -- 3317.6328 3324.7575 3379.9545 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9317 7.5055 IR Inten -- 30.9582 1.1253 0.0005 Raman Activ -- 0.3074 361.5429 23.3424 Depolar (P) -- 0.6744 0.0784 0.7500 Depolar (U) -- 0.8055 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.06 -0.16 0.26 -0.06 -0.19 0.33 -0.07 8 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.00 0.30 0.02 0.00 11 1 0.17 -0.29 -0.06 -0.16 0.26 0.06 0.19 -0.33 -0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.02 0.00 13 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 0.19 0.34 0.07 14 1 0.37 -0.02 0.00 0.35 -0.02 0.00 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.35 -0.02 0.00 -0.31 0.03 0.00 16 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 -0.19 -0.34 0.07 40 41 42 A" A' A' Frequencies -- 3384.0438 3397.0187 3403.8354 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5219 7.5740 7.6038 IR Inten -- 1.5588 12.5470 40.0205 Raman Activ -- 36.0352 92.0534 97.6469 Depolar (P) -- 0.7500 0.7500 0.6053 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.00 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 7 1 0.19 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 8 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 9 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.19 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.32 0.07 -0.17 -0.32 -0.07 -0.16 -0.30 -0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.32 0.07 -0.17 -0.32 0.07 -0.16 -0.30 0.06 ------------------- - 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 -- 397.92903 480.22189 758.22953 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18036 0.11423 Rotational constants (GHZ): 4.53533 3.75814 2.38020 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.8 (Joules/Mol) 95.30229 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.27 549.65 568.57 635.77 660.90 (Kelvin) 661.68 711.12 1235.33 1244.74 1254.95 1275.11 1411.69 1561.18 1591.30 1610.25 1627.58 1669.77 1672.65 1709.38 1723.51 1752.74 2009.07 2018.77 2039.71 2048.00 2277.57 2301.62 2404.81 2427.22 2427.42 2514.42 4750.77 4752.30 4758.30 4761.00 4773.33 4783.58 4862.99 4868.88 4887.55 4897.35 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.942 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 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 0.257682D-56 -56.588916 -130.300794 Total V=0 0.185379D+14 13.268062 30.550841 Vib (Bot) 0.647018D-69 -69.189084 -159.313753 Vib (Bot) 1 0.130469D+01 0.115507 0.265965 Vib (Bot) 2 0.472604D+00 -0.325502 -0.749497 Vib (Bot) 3 0.452612D+00 -0.344274 -0.792720 Vib (Bot) 4 0.390629D+00 -0.408236 -0.939998 Vib (Bot) 5 0.370479D+00 -0.431237 -0.992960 Vib (Bot) 6 0.369877D+00 -0.431943 -0.994586 Vib (Bot) 7 0.334217D+00 -0.475971 -1.095965 Vib (V=0) 0.465472D+01 0.667894 1.537882 Vib (V=0) 1 0.189722D+01 0.278117 0.640388 Vib (V=0) 2 0.118801D+01 0.074819 0.172278 Vib (V=0) 3 0.117443D+01 0.069828 0.160784 Vib (V=0) 4 0.113450D+01 0.054805 0.126192 Vib (V=0) 5 0.112230D+01 0.050108 0.115378 Vib (V=0) 6 0.112194D+01 0.049969 0.115059 Vib (V=0) 7 0.110142D+01 0.041951 0.096597 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136261D+06 5.134371 11.822325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124680 0.000005446 0.000002458 2 6 0.000118414 0.000059806 0.000174107 3 6 -0.000068078 -0.000065829 -0.000165003 4 6 -0.000068078 -0.000065829 0.000165003 5 6 0.000118414 0.000059806 -0.000174107 6 6 -0.000124680 0.000005446 -0.000002458 7 1 0.000026045 0.000001799 0.000065289 8 1 0.000016122 -0.000000014 -0.000100481 9 1 0.000016122 -0.000000014 0.000100481 10 1 0.000009188 -0.000008538 0.000013476 11 1 0.000026045 0.000001799 -0.000065289 12 1 0.000009188 -0.000008538 -0.000013476 13 1 0.000017426 0.000004832 0.000061089 14 1 0.000005564 0.000002497 0.000022721 15 1 0.000005564 0.000002497 -0.000022721 16 1 0.000017426 0.000004832 -0.000061089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174107 RMS 0.000070693 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 --- -0.29486 0.00200 0.01294 0.01327 0.01570 Eigenvalues --- 0.01642 0.02292 0.02721 0.03240 0.03723 Eigenvalues --- 0.04337 0.04492 0.04587 0.05867 0.06304 Eigenvalues --- 0.08686 0.08963 0.09424 0.10100 0.10701 Eigenvalues --- 0.12069 0.17014 0.17217 0.18883 0.19087 Eigenvalues --- 0.19178 0.25787 0.26407 0.32073 0.34738 Eigenvalues --- 0.46099 0.54447 0.68662 0.70922 0.88245 Eigenvalues --- 1.02258 1.02873 1.04604 1.12919 1.25094 Eigenvalues --- 1.26073 1.39766 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: Z3 Z4 Z1 Z6 Y2 1 0.48039 -0.48039 -0.48015 0.48015 -0.13599 Y5 Y4 Y3 Y6 Y1 1 -0.13599 0.06802 0.06802 0.06790 0.06790 Angle between quadratic step and forces= 52.46 degrees. ClnCor: largest displacement from symmetrization is 2.22D-12 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.02D-15 for atom 9. TrRot= 0.000014 0.000004 0.000000 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.33721 -0.00012 0.00000 -0.00026 -0.00026 0.33696 Y1 2.27948 0.00001 0.00000 0.00019 0.00019 2.27967 Z1 2.02272 0.00000 0.00000 -0.00010 -0.00010 2.02262 X2 -0.78254 0.00012 0.00000 0.00043 0.00044 -0.78210 Y2 0.00003 0.00006 0.00000 0.00013 0.00013 0.00016 Z2 2.62617 0.00017 0.00000 0.00017 0.00017 2.62634 X3 0.33721 -0.00007 0.00000 -0.00009 -0.00006 0.33715 Y3 -2.27953 -0.00007 0.00000 -0.00029 -0.00028 -2.27981 Z3 2.02201 -0.00017 0.00000 -0.00064 -0.00064 2.02137 X4 0.33721 -0.00007 0.00000 -0.00009 -0.00006 0.33715 Y4 -2.27953 -0.00007 0.00000 -0.00029 -0.00028 -2.27981 Z4 -2.02201 0.00017 0.00000 0.00064 0.00064 -2.02137 X5 -0.78254 0.00012 0.00000 0.00043 0.00044 -0.78210 Y5 0.00003 0.00006 0.00000 0.00013 0.00013 0.00016 Z5 -2.62617 -0.00017 0.00000 -0.00017 -0.00017 -2.62634 X6 0.33721 -0.00012 0.00000 -0.00026 -0.00026 0.33696 Y6 2.27948 0.00001 0.00000 0.00019 0.00019 2.27967 Z6 -2.02272 0.00000 0.00000 0.00010 0.00010 -2.02262 X7 -0.64334 0.00003 0.00000 0.00007 0.00007 -0.64327 Y7 4.01346 0.00000 0.00000 0.00007 0.00007 4.01352 Z7 2.41053 0.00007 0.00000 0.00125 0.00125 2.41178 X8 -2.78849 0.00002 0.00000 0.00010 0.00012 -2.78837 Y8 0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00006 Z8 2.96330 -0.00010 0.00000 -0.00197 -0.00197 2.96134 X9 -2.78849 0.00002 0.00000 0.00010 0.00012 -2.78837 Y9 0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00006 Z9 -2.96330 0.00010 0.00000 0.00197 0.00197 -2.96134 X10 2.36169 0.00001 0.00000 -0.00020 -0.00020 2.36149 Y10 2.42046 -0.00001 0.00000 0.00034 0.00035 2.42082 Z10 -2.07167 0.00001 0.00000 0.00038 0.00038 -2.07130 X11 -0.64334 0.00003 0.00000 0.00007 0.00007 -0.64327 Y11 4.01346 0.00000 0.00000 0.00007 0.00007 4.01352 Z11 -2.41053 -0.00007 0.00000 -0.00125 -0.00125 -2.41178 X12 2.36169 0.00001 0.00000 -0.00020 -0.00020 2.36149 Y12 2.42046 -0.00001 0.00000 0.00034 0.00035 2.42082 Z12 2.07167 -0.00001 0.00000 -0.00038 -0.00038 2.07130 X13 -0.64290 0.00002 0.00000 -0.00009 -0.00005 -0.64295 Y13 -4.01361 0.00000 0.00000 0.00009 0.00009 -4.01352 Z13 2.41052 0.00006 0.00000 0.00124 0.00124 2.41176 X14 2.36173 0.00001 0.00000 -0.00008 -0.00005 2.36168 Y14 -2.42022 0.00000 0.00000 -0.00049 -0.00048 -2.42070 Z14 2.07123 0.00002 0.00000 0.00022 0.00022 2.07145 X15 2.36173 0.00001 0.00000 -0.00008 -0.00005 2.36168 Y15 -2.42022 0.00000 0.00000 -0.00049 -0.00048 -2.42070 Z15 -2.07123 -0.00002 0.00000 -0.00022 -0.00022 -2.07145 X16 -0.64290 0.00002 0.00000 -0.00009 -0.00005 -0.64295 Y16 -4.01361 0.00000 0.00000 0.00009 0.00009 -4.01352 Z16 -2.41052 -0.00006 0.00000 -0.00124 -0.00124 -2.41176 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001966 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-7.381713D-07 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,0.178446,1.206249,1.070375|C,-0.414104,0.000017,1. 389707|C,0.178446,-1.206275,1.069999|C,0.178446,-1.206275,-1.069999|C, -0.414104,0.000017,-1.389707|C,0.178446,1.206249,-1.070375|H,-0.340439 ,2.123829,1.275598|H,-1.475605,0.000003,1.568112|H,-1.475605,0.000003, -1.568112|H,1.249752,1.280854,-1.096281|H,-0.340439,2.123829,-1.275598 |H,1.249752,1.280854,1.096281|H,-0.34021,-2.12391,1.275592|H,1.249774, -1.280725,1.096049|H,1.249774,-1.280725,-1.096049|H,-0.34021,-2.12391, -1.275592||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.602802|RMSD=5.2 64e-009|RMSF=7.069e-005|ZeroPoint=0.1518739|Thermal=0.1575028|Dipole=0 .0621079,0.0000327,0.|DipoleDeriv=0.0646624,-0.0347395,0.1816144,-0.03 79372,0.0553194,-0.0097286,-0.0365531,0.0695377,0.0721803,0.1288496,-0 .0000935,-0.2603418,-0.000084,-0.0721833,0.0002811,0.0023414,0.0004122 ,-0.5622021,0.06462,0.034691,0.1817969,0.0380321,0.0554731,0.0097738,- 0.0363723,-0.0700936,0.0726374,0.06462,0.034691,-0.1817969,0.0380321,0 .0554731,-0.0097738,0.0363723,0.0700936,0.0726374,0.1288496,-0.0000935 ,0.2603418,-0.000084,-0.0721833,-0.0002811,-0.0023414,-0.0004122,-0.56 22021,0.0646624,-0.0347395,-0.1816144,-0.0379372,0.0553194,0.0097286,0 .0365531,-0.0695377,0.0721803,0.0247158,0.0567072,0.017445,0.0436968,- 0.0643536,-0.0638422,0.0186711,-0.0925944,0.0545182,-0.1239197,-0.0000 006,0.1109795,0.000009,0.0397493,-0.0000416,0.0070065,-0.000082,0.1529 574,-0.1239197,-0.0000006,-0.1109795,0.000009,0.0397493,0.0000416,-0.0 070065,0.000082,0.1529574,-0.091815,-0.0294951,0.0325094,0.01889,0.025 2133,0.0137754,-0.0071706,0.0454713,0.0779582,0.0247158,0.0567072,-0.0 17445,0.0436968,-0.0643536,0.0638422,-0.0186711,0.0925944,0.0545182,-0 .091815,-0.0294951,-0.0325094,0.01889,0.0252133,-0.0137754,0.0071706,- 0.0454713,0.0779582,0.0247742,-0.0566712,0.0174365,-0.0436931,-0.06439 06,0.0638977,0.0187093,0.0927516,0.0541433,-0.0918873,0.0296015,-0.032 6614,-0.0189136,0.0251724,0.0137632,0.0071289,0.0455283,0.0778073,-0.0 918873,0.0296015,0.0326614,-0.0189136,0.0251724,-0.0137632,-0.0071289, -0.0455283,0.0778073,0.0247742,-0.0566712,-0.0174365,-0.0436931,-0.064 3906,-0.0638977,-0.0187093,-0.0927516,0.0541433|Polar=50.3310523,0.008 2783,74.2442772,0.,0.,63.7610172|PolarDeriv=-3.7607192,-2.3120262,2.96 28706,0.241326,2.7265103,1.6956252,0.0620549,-1.2854613,-0.2348591,-0. 0351515,4.942553,1.708476,-0.794095,6.6374016,4.5285554,1.6086597,1.37 91302,8.7282485,4.8271382,-0.0030456,-3.3029411,0.0655151,0.0008661,-1 .5361699,0.0001088,4.8179248,-0.0210709,0.0006903,-7.1216458,-0.040948 3,0.4445412,-0.0009661,-3.5493148,-2.4004092,-0.0095524,6.9685471,-3.7 633302,2.3148439,2.9522911,0.2430694,-2.7280488,1.6796029,-0.0635261,- 1.2908746,0.2577445,0.0340343,4.9455357,-1.6655307,-0.7979238,-6.63729 19,4.541398,1.6065478,-1.3656921,8.8273976,-3.7633302,2.3148439,2.9522 911,-0.2430694,2.7280488,1.6796029,-0.0635261,-1.2908746,0.2577445,-0. 0340343,-4.9455357,-1.6655307,0.7979238,6.6372919,-4.541398,1.6065478, -1.3656921,-8.8273976,4.8271382,-0.0030456,-3.3029411,-0.0655151,-0.00 08661,-1.5361699,0.0001088,4.8179248,-0.0210709,-0.0006903,7.1216458,- 0.0409483,-0.4445412,0.0009661,3.5493148,-2.4004092,-0.0095524,-6.9685 471,-3.7607192,-2.3120262,2.9628706,-0.241326,-2.7265103,1.6956252,0.0 620549,-1.2854613,-0.2348591,0.0351515,-4.942553,1.708476,0.794095,-6. 6374016,-4.5285554,1.6086597,1.3791302,-8.7282485,-1.1052432,2.3767711 ,-2.3729672,1.0728051,-0.9930651,-0.8388182,0.8636767,-1.8907787,7.720 9017,-0.533885,2.7254583,0.9733533,0.2200516,-0.9306506,1.1801528,-1.1 335124,1.9797221,0.4318278,-7.7903624,-0.000534,-0.1848141,3.106015,0. 0001974,-1.2708549,0.0003162,-1.2027263,-0.0011366,-0.0002325,0.622460 3,-0.0001996,0.242565,-0.0000356,0.6081654,-1.6150728,0.0011026,0.9787 747,-7.7903624,-0.000534,-0.1848141,-3.106015,-0.0001974,-1.2708549,0. 0003162,-1.2027263,-0.0011366,0.0002325,-0.6224603,-0.0001996,-0.24256 5,0.0000356,-0.6081654,-1.6150728,0.0011026,-0.9787747,6.3488338,2.282 9544,1.1584574,-1.7741934,-0.6636482,0.5565459,0.3641662,1.3708273,1.8 072376,-0.2183981,-0.8325022,-0.0610297,-0.9461909,0.6287475,0.2234118 ,1.5332792,0.5812192,0.2378472,-1.1052432,2.3767711,-2.3729672,-1.0728 051,0.9930651,-0.8388182,0.8636767,-1.8907787,7.7209017,0.533885,-2.72 54583,0.9733533,-0.2200516,0.9306506,-1.1801528,-1.1335124,1.9797221,- 0.4318278,6.3488338,2.2829544,1.1584574,1.7741934,0.6636482,0.5565459, 0.3641662,1.3708273,1.8072376,0.2183981,0.8325022,-0.0610297,0.9461909 ,-0.6287475,-0.2234118,1.5332792,0.5812192,-0.2378472,-1.1046691,-2.37 6,-2.3720291,1.0741702,0.9931802,-0.8419031,-0.8629865,-1.8903357,-7.7 225765,0.534112,2.7286199,-0.9760145,0.221131,0.9306437,1.1819249,-1.1 33728,-1.9830628,0.4271767,6.3483525,-2.2829637,1.1591322,1.7754179,-0 .6636841,0.5559727,-0.3638104,1.3714247,-1.806241,-0.2183348,0.8335129 ,0.0618927,0.946669,0.6283439,-0.2253601,1.5342359,-0.5828678,-0.24954 93,6.3483525,-2.2829637,1.1591322,-1.7754179,0.6636841,0.5559727,-0.36 38104,1.3714247,-1.806241,0.2183348,-0.8335129,0.0618927,-0.946669,-0. 6283439,0.2253601,1.5342359,-0.5828678,0.2495493,-1.1046691,-2.376,-2. 3720291,-1.0741702,-0.9931802,-0.8419031,-0.8629865,-1.8903357,-7.7225 765,-0.534112,-2.7286199,-0.9760145,-0.221131,-0.9306437,-1.1819249,-1 .133728,-1.9830628,-0.4271767|HyperPolar=28.9693456,0.0078076,-39.5933 391,0.0020443,0.,0.,0.,-14.7793152,0.0147277,0.|PG=CS [X(C6H10)]|NImag =1||0.72230299,0.01342386,0.77385169,-0.04810713,0.05352674,0.07834972 ,-0.19660185,-0.12650663,0.03751989,0.74286004,-0.09342267,-0.30746382 ,-0.04593092,0.00013883,0.73404720,0.03845165,0.05188664,-0.06666519,- 0.12994763,0.00004725,0.25005102,0.02339782,-0.00187910,-0.02681821,-0 .19648033,0.09329198,0.03846217,0.72215590,0.00188307,-0.07822574,0.04 614802,0.12636306,-0.30714680,-0.05192045,-0.01329876,0.77362694,-0.02 681786,-0.04615318,0.08812294,0.03750410,0.04594083,-0.06668588,-0.048 09584,-0.05363222,0.07831600,0.00811291,0.01062715,-0.02396642,-0.0012 7882,-0.02377750,0.00072403,-0.02452137,0.01094204,0.02895041,0.722155 90,-0.01062963,-0.03144528,0.05154480,-0.00222131,0.05086475,0.0015482 1,0.01094204,-0.04553279,-0.05650506,-0.01329876,0.77362694,0.02396971 ,0.05154700,-0.08633717,0.00273548,-0.11854786,-0.02448729,-0.02895041 ,0.05650506,0.11463865,0.04809584,0.05363222,0.07831600,-0.00128379,0. 00220399,-0.00271158,0.00861932,0.00000950,0.00782941,-0.00127882,-0.0 0222131,-0.00273548,-0.19648033,0.12636306,-0.03750410,0.74286004,0.02 377782,0.05084963,-0.11850045,0.00000950,-0.11458147,0.00000245,-0.023 77750,0.05086475,0.11854786,0.09329198,-0.30714680,-0.04594083,0.00013 883,0.73404720,-0.00070729,0.00158352,-0.02448411,-0.00782941,-0.00000 245,-0.03072548,-0.00072403,-0.00154821,-0.02448729,-0.03846217,0.0519 2045,-0.06668588,0.12994763,-0.00004725,0.25005102,-0.02443633,-0.0109 3920,0.02892977,-0.00128379,0.02377782,0.00070729,0.00811291,-0.010629 63,-0.02396971,0.02339782,0.00188307,0.02681786,-0.19660185,-0.0934226 7,-0.03845165,0.72230299,-0.01093920,-0.04541948,0.05646171,0.00220399 ,0.05084963,-0.00158352,0.01062715,-0.03144528,-0.05154700,-0.00187910 ,-0.07822574,0.04615318,-0.12650663,-0.30746382,-0.05188664,0.01342386 ,0.77385169,-0.02892977,-0.05646171,0.11451646,0.00271158,0.11850045,- 0.02448411,0.02396642,-0.05154480,-0.08633717,0.02681821,-0.04614802,0 .08812294,-0.03751989,0.04593092,-0.06666519,0.04810713,-0.05352674,0. 07834972,-0.14347968,0.12952827,0.03402222,0.01168504,-0.01489646,-0.0 0548524,-0.00046664,-0.00407144,0.00004063,0.00021486,-0.00117001,0.00 231758,0.00036036,0.00229845,-0.00007485,-0.00085308,-0.00284612,-0.00 286226,0.14221685,0.12476616,-0.28868192,-0.04620575,0.02073179,-0.022 14697,-0.00941112,-0.00446046,-0.00375312,0.00213878,-0.00021859,0.000 27482,0.00002923,0.00006711,-0.00006927,0.00000409,0.00022453,-0.00040 632,0.00119839,-0.13798518,0.30837729,0.03315604,-0.06243713,-0.046004 62,-0.00677552,0.02183516,0.00548631,0.00489149,-0.00256772,-0.0007938 2,0.00106502,-0.00448230,0.00620480,0.00118498,0.00737767,0.00054667,0 .00314775,-0.01259263,-0.01236090,-0.03504907,0.05176442,0.05063639,-0 .01428269,0.00269458,0.00173522,-0.35151645,-0.00000489,0.05422704,-0. 01427994,-0.00269577,0.00173285,0.00003938,0.00008418,0.00001244,-0.00 054044,0.00000031,0.00024068,0.00003937,-0.00008373,0.00001250,0.00111 816,-0.00040852,-0.00137464,0.37639986,-0.03755944,0.00133675,0.003686 56,0.00000157,-0.07159470,-0.00000317,0.03755396,0.00133897,-0.0036856 0,-0.00041498,0.00070337,-0.00072913,0.00000051,-0.00076127,-0.0000003 1,0.00041429,0.00070307,0.00072783,0.00031370,0.00123301,-0.00067149,0 .00000546,0.07529969,0.01049723,0.00201621,0.00344674,0.04380078,-0.00 000052,-0.05786324,0.01050358,-0.00201945,0.00344105,-0.00062782,-0.00 050262,0.00125352,-0.00097481,-0.00000078,0.00255779,-0.00062678,0.000 50458,0.00125477,-0.00147848,0.00024194,-0.00521472,-0.06069243,0.0000 0528,0.04236103,0.00003937,-0.00008373,-0.00001250,-0.00054044,0.00000 031,-0.00024068,0.00003938,0.00008418,-0.00001244,-0.01427994,-0.00269 577,-0.00173285,-0.35151645,-0.00000489,-0.05422704,-0.01428269,0.0026 9458,-0.00173522,-0.00001831,-0.00010886,-0.00015051,0.00043179,-0.000 00008,-0.00003020,0.37639986,0.00041429,0.00070307,-0.00072783,0.00000 051,-0.00076127,0.00000031,-0.00041498,0.00070337,0.00072913,0.0375539 6,0.00133897,0.00368560,0.00000157,-0.07159470,0.00000317,-0.03755944, 0.00133675,-0.00368656,0.00001777,-0.00006576,0.00003587,-0.00000008,0 .00015744,-0.00000005,0.00000546,0.07529969,0.00062678,-0.00050458,0.0 0125477,0.00097481,0.00000078,0.00255779,0.00062782,0.00050262,0.00125 352,-0.01050358,0.00201945,0.00344105,-0.04380078,0.00000052,-0.057863 24,-0.01049723,-0.00201621,0.00344674,0.00000771,0.00001598,-0.0002504 3,0.00003020,0.00000005,-0.00123743,0.06069243,-0.00000528,0.04236103, -0.00362547,-0.00029906,0.00036127,0.00095212,0.00055616,-0.00018733,- 0.00014054,-0.00057527,-0.00030290,0.00124568,0.00090483,0.00045839,-0 .01488272,0.00257306,-0.00049705,-0.37014591,-0.02084070,0.00076857,0. 00028798,-0.00016393,0.00013733,0.00018484,0.00019286,0.00026266,0.000 57036,-0.00219918,-0.00029844,0.39405487,-0.00112139,-0.00096893,0.000 94097,-0.00006779,0.00136543,0.00028038,0.00021419,-0.00046451,-0.0010 6755,-0.00004202,0.00097268,0.00107828,-0.03680407,0.00374253,0.000966 56,-0.01532379,-0.07115796,-0.00021721,0.00010983,0.00008707,0.0000380 2,0.00003615,-0.00002269,-0.00004078,-0.00224015,-0.00473627,-0.001345 99,0.02350436,0.06572620,0.01427466,0.00730087,-0.02547990,-0.00091317 ,-0.01384719,0.00120823,-0.00348369,0.00728881,0.01015951,-0.00210567, 0.00698283,-0.01546654,-0.01514014,-0.01935138,0.00192078,0.01571676,0 .01267409,-0.02445564,0.00011379,-0.00026690,-0.00036089,0.00005127,-0 .00032427,0.00034456,-0.00252322,-0.00267941,0.00751461,-0.00035832,0. 00208594,0.04378797,-0.00085308,-0.00284612,0.00286226,0.00036036,0.00 229845,0.00007485,0.00021486,-0.00117001,-0.00231758,-0.00046664,-0.00 407144,-0.00004063,0.01168504,-0.01489646,0.00548524,-0.14347968,0.129 52827,-0.03402222,0.00053653,-0.00028386,-0.00065360,-0.00001831,0.000 01777,-0.00000771,0.00111816,0.00031370,0.00147848,-0.01283585,0.03037 064,-0.00765556,0.14221685,0.00022453,-0.00040632,-0.00119839,0.000067 11,-0.00006927,-0.00000409,-0.00021859,0.00027482,-0.00002923,-0.00446 046,-0.00375312,-0.00213878,0.02073179,-0.02214697,0.00941112,0.124766 16,-0.28868192,0.04620575,-0.00028386,0.00110100,0.00012421,-0.0001088 6,-0.00006576,-0.00001598,-0.00040852,0.00123301,-0.00024194,-0.002947 40,0.00506660,-0.00104413,-0.13798518,0.30837729,-0.00314775,0.0125926 3,-0.01236090,-0.00118498,-0.00737767,0.00054667,-0.00106502,0.0044823 0,0.00620480,-0.00489149,0.00256772,-0.00079382,0.00677552,-0.02183516 ,0.00548631,-0.03315604,0.06243713,-0.04600462,0.00065360,-0.00012421, 0.00118463,0.00015051,-0.00003587,-0.00025043,0.00137464,0.00067149,-0 .00521472,0.00078853,-0.00172394,0.00148265,0.03504907,-0.05176442,0.0 5063639,-0.37014591,-0.02084070,-0.00076857,-0.01488272,0.00257306,0.0 0049705,0.00124568,0.00090483,-0.00045839,-0.00014054,-0.00057527,0.00 030290,0.00095212,0.00055616,0.00018733,-0.00362547,-0.00029906,-0.000 36127,-0.01283585,-0.00294740,-0.00078853,0.00057036,-0.00219918,0.000 29844,0.00018484,0.00019286,-0.00026266,0.00295322,0.00002983,0.001777 81,0.00028798,-0.00016393,-0.00013733,0.39405487,-0.01532379,-0.071157 96,0.00021721,-0.03680407,0.00374253,-0.00096656,-0.00004202,0.0009726 8,-0.00107828,0.00021419,-0.00046451,0.00106755,-0.00006779,0.00136543 ,-0.00028038,-0.00112139,-0.00096893,-0.00094097,0.03037064,0.00506660 ,0.00172394,-0.00224015,-0.00473627,0.00134599,0.00003615,-0.00002269, 0.00004078,0.00002983,0.00082669,0.00055180,0.00010983,0.00008707,-0.0 0003802,0.02350436,0.06572620,-0.01571676,-0.01267409,-0.02445564,0.01 514014,0.01935138,0.00192078,0.00210567,-0.00698283,-0.01546654,0.0034 8369,-0.00728881,0.01015951,0.00091317,0.01384719,0.00120823,-0.014274 66,-0.00730087,-0.02547990,0.00765556,0.00104413,0.00148265,0.00252322 ,0.00267941,0.00751461,-0.00005127,0.00032427,0.00034456,-0.00177781,- 0.00055180,-0.00020786,-0.00011379,0.00026690,-0.00036089,0.00035832,- 0.00208594,0.04378797,-0.00046597,0.00407244,0.00003765,0.01168197,0.0 1488702,-0.00549507,-0.14340696,-0.12946509,0.03406496,-0.00085216,0.0 0285503,-0.00286763,0.00036111,-0.00230163,-0.00007565,0.00021562,0.00 117195,0.00231895,0.00065171,0.00079817,0.00038903,0.00111752,-0.00031 497,-0.00147677,-0.00001841,-0.00001775,0.00000778,0.00008519,0.000084 52,-0.00038154,0.00008590,0.00000760,-0.00009458,0.00041048,0.00049519 ,0.00022671,0.14214263,0.00446190,-0.00375447,-0.00213553,-0.02072485, -0.02214070,0.00941996,-0.12471659,-0.28869267,0.04629525,-0.00022331, -0.00040388,-0.00120129,-0.00006686,-0.00006995,-0.00000390,0.00021860 ,0.00027576,-0.00002877,-0.00079838,-0.00122918,0.00036556,0.00040847, 0.00123324,-0.00024376,0.00010884,-0.00006585,-0.00001609,0.00001588,0 .00000510,-0.00000808,-0.00000760,-0.00001991,0.00001532,0.00000270,0. 00022747,0.00005381,0.13793160,0.30838531,0.00489141,0.00256445,-0.000 81354,-0.00678240,-0.02185444,0.00547904,0.03319700,0.06254113,-0.0460 3482,0.00315902,0.01262325,-0.01237709,0.00118956,-0.00738275,0.000542 36,0.00106541,0.00448628,0.00620622,0.00038822,-0.00036803,0.00066544, -0.00137171,0.00067317,-0.00520124,-0.00015106,-0.00003586,-0.00025045 ,0.00011950,-0.00001383,-0.00088366,0.00009458,0.00001559,-0.00070041, 0.00060434,0.00051218,0.00036284,-0.03509240,-0.05186029,0.05069983,0. 00124661,-0.00090387,-0.00045978,-0.01488864,-0.00257146,0.00049344,-0 .37010774,0.02079525,-0.00081531,-0.00363205,0.00029981,-0.00036493,0. 00095307,-0.00055852,0.00018664,-0.00014054,0.00057616,0.00030513,0.00 041086,-0.00000274,0.00060603,0.00057019,0.00219941,0.00029763,0.00018 480,-0.00019313,-0.00026246,0.00014633,0.00001050,-0.00013863,0.000085 28,-0.00001584,-0.00011961,0.00073942,0.00074399,-0.00099235,-0.012833 49,0.00294246,-0.00079397,0.39402137,0.00004015,0.00097114,0.00107712, 0.03680769,0.00373991,0.00097977,0.01527967,-0.07114907,-0.00021380,0. 00112232,-0.00096766,0.00094122,0.00006746,0.00136552,0.00027996,-0.00 021428,-0.00046410,-0.00106697,-0.00049515,0.00022751,-0.00051233,0.00 224013,-0.00473633,-0.00134698,-0.00003613,-0.00002266,-0.00004082,-0. 00001036,-0.00017364,0.00038680,-0.00008446,0.00000515,-0.00001406,-0. 00074377,-0.00049577,-0.00030403,-0.03037768,0.00506135,-0.00173689,-0 .02345640,0.06572391,0.00210749,0.00698373,-0.01545166,0.01515294,-0.0 1934554,0.00191605,-0.01576589,0.01267435,-0.02444559,-0.01430796,0.00 730334,-0.02550828,0.00091705,-0.01384798,0.00120295,0.00348303,0.0072 8482,0.01015589,0.00022608,-0.00005328,0.00036081,0.00252045,-0.002682 61,0.00749843,-0.00005133,-0.00032429,0.00034502,0.00013838,0.00038675 ,-0.00209240,0.00038092,-0.00000791,-0.00088192,-0.00099156,0.00030364 ,0.00216575,0.00766905,-0.00104479,0.00147985,0.00041577,0.00208469,0. 04382622,-0.00014054,0.00057616,-0.00030513,0.00095307,-0.00055852,-0. 00018664,-0.00363205,0.00029981,0.00036493,-0.37010774,0.02079525,0.00 081531,-0.01488864,-0.00257146,-0.00049344,0.00124661,-0.00090387,0.00 045978,0.00008528,-0.00001584,0.00011961,0.00018480,-0.00019313,0.0002 6246,0.00057019,0.00219941,-0.00029763,0.00073942,0.00074399,0.0009923 5,0.00041086,-0.00000274,-0.00060603,0.00014633,0.00001050,0.00013863, 0.00028872,0.00016389,0.00013806,0.00295579,-0.00002951,-0.00178047,0. 39402137,-0.00021428,-0.00046410,0.00106697,0.00006746,0.00136552,-0.0 0027996,0.00112232,-0.00096766,-0.00094122,0.01527967,-0.07114907,0.00 021380,0.03680769,0.00373991,-0.00097977,0.00004015,0.00097114,-0.0010 7712,-0.00008446,0.00000515,0.00001406,-0.00003613,-0.00002266,0.00004 082,0.00224013,-0.00473633,0.00134698,-0.00074377,-0.00049577,0.000304 03,-0.00049515,0.00022751,0.00051233,-0.00001036,-0.00017364,-0.000386 80,-0.00010965,0.00008714,-0.00003839,-0.00002951,0.00082762,0.0005520 9,-0.02345640,0.06572391,-0.00348303,-0.00728482,0.01015589,-0.0009170 5,0.01384798,0.00120295,0.01430796,-0.00730334,-0.02550828,0.01576589, -0.01267435,-0.02444559,-0.01515294,0.01934554,0.00191605,-0.00210749, -0.00698373,-0.01545166,-0.00038092,0.00000791,-0.00088192,0.00005133, 0.00032429,0.00034502,-0.00252045,0.00268261,0.00749843,0.00099156,-0. 00030364,0.00216575,-0.00022608,0.00005328,0.00036081,-0.00013838,-0.0 0038675,-0.00209240,0.00011395,0.00026701,-0.00036476,0.00178047,-0.00 055209,-0.00020636,-0.00041577,-0.00208469,0.04382622,0.00021562,0.001 17195,-0.00231895,0.00036111,-0.00230163,0.00007565,-0.00085216,0.0028 5503,0.00286763,-0.14340696,-0.12946509,-0.03406496,0.01168197,0.01488 702,0.00549507,-0.00046597,0.00407244,-0.00003765,0.00008590,0.0000076 0,0.00009458,-0.00001841,-0.00001775,-0.00000778,0.00111752,-0.0003149 7,0.00147677,0.00041048,0.00049519,-0.00022671,0.00065171,0.00079817,- 0.00038903,0.00008519,0.00008452,0.00038154,0.00053614,0.00028325,-0.0 0065557,0.00028872,-0.00010965,-0.00011395,-0.01283349,-0.03037768,-0. 00766905,0.14214263,0.00021860,0.00027576,0.00002877,-0.00006686,-0.00 006995,0.00000390,-0.00022331,-0.00040388,0.00120129,-0.12471659,-0.28 869267,-0.04629525,-0.02072485,-0.02214070,-0.00941996,0.00446190,-0.0 0375447,0.00213553,-0.00000760,-0.00001991,-0.00001532,0.00010884,-0.0 0006585,0.00001609,0.00040847,0.00123324,0.00024376,0.00000270,0.00022 747,-0.00005381,-0.00079838,-0.00122918,-0.00036556,0.00001588,0.00000 510,0.00000808,0.00028325,0.00110125,-0.00012557,0.00016389,0.00008714 ,-0.00026701,0.00294246,0.00506135,0.00104479,0.13793160,0.30838531,-0 .00106541,-0.00448628,0.00620622,-0.00118956,0.00738275,0.00054236,-0. 00315902,-0.01262325,-0.01237709,-0.03319700,-0.06254113,-0.04603482,0 .00678240,0.02185444,0.00547904,-0.00489141,-0.00256445,-0.00081354,-0 .00009458,-0.00001559,-0.00070041,0.00015106,0.00003586,-0.00025045,0. 00137171,-0.00067317,-0.00520124,-0.00060434,-0.00051218,0.00036284,-0 .00038822,0.00036803,0.00066544,-0.00011950,0.00001383,-0.00088366,0.0 0065557,0.00012557,0.00119040,-0.00013806,0.00003839,-0.00036476,0.000 79397,0.00173689,0.00147985,0.03509240,0.05186029,0.05069983||0.000124 68,-0.00000545,-0.00000246,-0.00011841,-0.00005981,-0.00017411,0.00006 808,0.00006583,0.00016500,0.00006808,0.00006583,-0.00016500,-0.0001184 1,-0.00005981,0.00017411,0.00012468,-0.00000545,0.00000246,-0.00002604 ,-0.00000180,-0.00006529,-0.00001612,0.00000001,0.00010048,-0.00001612 ,0.00000001,-0.00010048,-0.00000919,0.00000854,-0.00001348,-0.00002604 ,-0.00000180,0.00006529,-0.00000919,0.00000854,0.00001348,-0.00001743, -0.00000483,-0.00006109,-0.00000556,-0.00000250,-0.00002272,-0.0000055 6,-0.00000250,0.00002272,-0.00001743,-0.00000483,0.00006109|||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:15:09 2015.