Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4120. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\ANTI ATTEMPT 2OPT2DFTopt2freq.c hk Default route: MaxDisk=10GB ------------------------------------ # freq b3lyp/3-21g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.97498 -0.22216 -0.14841 H 2.99092 -1.30891 -0.1531 H 3.90242 0.27556 -0.41365 C 1.87583 0.45767 0.17222 H 1.8927 1.54729 0.16593 C 0.548 -0.1696 0.52916 H 0.657 -1.25864 0.60262 H 0.20561 0.19992 1.5048 C -0.548 0.1696 -0.52916 H -0.657 1.25864 -0.60262 H -0.20561 -0.19992 -1.5048 C -1.87583 -0.45767 -0.17222 H -1.8927 -1.54729 -0.16593 C -2.97498 0.22216 0.14841 H -2.99092 1.30891 0.1531 H -3.90242 -0.27556 0.41365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974984 -0.222158 -0.148414 2 1 0 2.990924 -1.308905 -0.153102 3 1 0 3.902418 0.275564 -0.413646 4 6 0 1.875826 0.457672 0.172217 5 1 0 1.892701 1.547285 0.165930 6 6 0 0.548001 -0.169597 0.529162 7 1 0 0.657003 -1.258639 0.602624 8 1 0 0.205613 0.199915 1.504802 9 6 0 -0.548001 0.169597 -0.529162 10 1 0 -0.657003 1.258639 -0.602624 11 1 0 -0.205613 -0.199915 -1.504802 12 6 0 -1.875826 -0.457672 -0.172217 13 1 0 -1.892701 -1.547285 -0.165930 14 6 0 -2.974984 0.222158 0.148414 15 1 0 -2.990924 1.308905 0.153102 16 1 0 -3.902418 -0.275564 0.413646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086874 0.000000 3 H 1.085453 1.846414 0.000000 4 C 1.331586 2.114254 2.117422 0.000000 5 H 2.097874 3.076637 2.447886 1.089762 0.000000 6 C 2.520341 2.780536 3.512715 1.511289 2.210846 7 H 2.647902 2.453739 3.730858 2.148605 3.096911 8 H 3.252796 3.575352 4.165637 2.152169 2.540522 9 C 3.565090 3.853749 4.453179 2.539657 2.887595 10 H 3.948468 4.483495 4.668026 2.767155 2.678616 11 H 3.457814 3.643460 4.276987 2.752672 3.201090 12 C 4.856582 4.940670 5.829582 3.877033 4.282055 13 H 5.044861 4.889456 6.080094 4.282055 4.900588 14 C 5.973914 6.166614 6.900538 4.856582 5.044861 15 H 6.166614 6.536757 6.993365 4.940670 4.889456 16 H 6.900538 6.993365 7.867885 5.829582 6.080094 6 7 8 9 10 6 C 0.000000 7 H 1.096946 0.000000 8 H 1.098017 1.773431 0.000000 9 C 1.560872 2.184681 2.169300 0.000000 10 H 2.184681 3.084789 2.511224 1.096946 0.000000 11 H 2.169300 2.511224 3.063770 1.098017 1.773431 12 C 2.539657 2.767155 2.752672 1.511289 2.148605 13 H 2.887595 2.678616 3.201090 2.210846 3.096911 14 C 3.565090 3.948468 3.457814 2.520341 2.647902 15 H 3.853749 4.483495 3.643460 2.780536 2.453739 16 H 4.453179 4.668026 4.276987 3.512715 3.730858 11 12 13 14 15 11 H 0.000000 12 C 2.152169 0.000000 13 H 2.540522 1.089762 0.000000 14 C 3.252796 1.331586 2.097874 0.000000 15 H 3.575352 2.114254 3.076637 1.086874 0.000000 16 H 4.165637 2.117422 2.447886 1.085453 1.846414 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974984 -0.222158 -0.148414 2 1 0 2.990924 -1.308905 -0.153102 3 1 0 3.902418 0.275564 -0.413646 4 6 0 1.875826 0.457672 0.172217 5 1 0 1.892701 1.547285 0.165930 6 6 0 0.548001 -0.169597 0.529162 7 1 0 0.657003 -1.258639 0.602624 8 1 0 0.205613 0.199915 1.504802 9 6 0 -0.548001 0.169597 -0.529162 10 1 0 -0.657003 1.258639 -0.602624 11 1 0 -0.205613 -0.199915 -1.504802 12 6 0 -1.875826 -0.457672 -0.172217 13 1 0 -1.892701 -1.547285 -0.165930 14 6 0 -2.974984 0.222158 0.148414 15 1 0 -2.990924 1.308905 0.153102 16 1 0 -3.902418 -0.275564 0.413646 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6477421 1.3488872 1.3313144 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6044321771 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.77D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336337524 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 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. 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=5789528. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.23D+01 5.77D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.14D+01 8.90D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.06D-01 1.23D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 3.81D-03 1.04D-02. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.40D-05 6.10D-04. 11 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.94D-08 1.98D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.47D-11 6.45D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.01D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 59.18 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.12425 -10.12413 -10.12311 -10.12232 -10.11181 Alpha occ. eigenvalues -- -10.11181 -0.81140 -0.77298 -0.71316 -0.63273 Alpha occ. eigenvalues -- -0.55662 -0.54822 -0.48022 -0.46320 -0.44478 Alpha occ. eigenvalues -- -0.40559 -0.40376 -0.38266 -0.35187 -0.33893 Alpha occ. eigenvalues -- -0.32917 -0.26349 -0.24856 Alpha virt. eigenvalues -- 0.02149 0.03298 0.13138 0.13208 0.14952 Alpha virt. eigenvalues -- 0.16353 0.17453 0.18145 0.20750 0.20850 Alpha virt. eigenvalues -- 0.21092 0.22306 0.25626 0.33061 0.33765 Alpha virt. eigenvalues -- 0.41543 0.41868 0.64701 0.67398 0.69841 Alpha virt. eigenvalues -- 0.71418 0.73597 0.73766 0.74283 0.76046 Alpha virt. eigenvalues -- 0.82394 0.83158 0.84567 0.84648 0.85961 Alpha virt. eigenvalues -- 0.89837 0.95546 0.97984 1.00861 1.02344 Alpha virt. eigenvalues -- 1.06574 1.06985 1.08391 1.08908 1.12565 Alpha virt. eigenvalues -- 1.12729 1.15257 1.35768 1.39542 1.44854 Alpha virt. eigenvalues -- 1.49419 1.54093 1.71151 1.88510 1.95081 Alpha virt. eigenvalues -- 2.24656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164999 0.382125 0.378379 0.567633 -0.045526 -0.073093 2 H 0.382125 0.518318 -0.030334 -0.050510 0.003547 -0.006068 3 H 0.378379 -0.030334 0.514134 -0.043680 -0.004592 0.003592 4 C 0.567633 -0.050510 -0.043680 5.139354 0.382980 0.301055 5 H -0.045526 0.003547 -0.004592 0.382980 0.527213 -0.048920 6 C -0.073093 -0.006068 0.003592 0.301055 -0.048920 5.415522 7 H -0.002100 0.004885 0.000030 -0.044332 0.003236 0.370347 8 H 0.001531 0.000077 -0.000088 -0.040422 -0.001240 0.362215 9 C 0.000503 0.000094 -0.000078 -0.067769 -0.000471 0.249140 10 H 0.000072 0.000010 0.000001 -0.000438 0.002744 -0.042028 11 H 0.001357 0.000071 -0.000020 0.000633 0.000024 -0.046547 12 C -0.000049 -0.000003 0.000001 0.004013 -0.000014 -0.067769 13 H 0.000001 0.000000 0.000000 -0.000014 0.000001 -0.000471 14 C 0.000000 0.000000 0.000000 -0.000049 0.000001 0.000503 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000094 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 7 8 9 10 11 12 1 C -0.002100 0.001531 0.000503 0.000072 0.001357 -0.000049 2 H 0.004885 0.000077 0.000094 0.000010 0.000071 -0.000003 3 H 0.000030 -0.000088 -0.000078 0.000001 -0.000020 0.000001 4 C -0.044332 -0.040422 -0.067769 -0.000438 0.000633 0.004013 5 H 0.003236 -0.001240 -0.000471 0.002744 0.000024 -0.000014 6 C 0.370347 0.362215 0.249140 -0.042028 -0.046547 -0.067769 7 H 0.541102 -0.027296 -0.042028 0.003518 -0.002343 -0.000438 8 H -0.027296 0.540262 -0.046547 -0.002343 0.004064 0.000633 9 C -0.042028 -0.046547 5.415522 0.370347 0.362215 0.301055 10 H 0.003518 -0.002343 0.370347 0.541102 -0.027296 -0.044332 11 H -0.002343 0.004064 0.362215 -0.027296 0.540262 -0.040422 12 C -0.000438 0.000633 0.301055 -0.044332 -0.040422 5.139354 13 H 0.002744 0.000024 -0.048920 0.003236 -0.001240 0.382980 14 C 0.000072 0.001357 -0.073093 -0.002100 0.001531 0.567633 15 H 0.000010 0.000071 -0.006068 0.004885 0.000077 -0.050510 16 H 0.000001 -0.000020 0.003592 0.000030 -0.000088 -0.043680 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000014 -0.000049 -0.000003 0.000001 5 H 0.000001 0.000001 0.000000 0.000000 6 C -0.000471 0.000503 0.000094 -0.000078 7 H 0.002744 0.000072 0.000010 0.000001 8 H 0.000024 0.001357 0.000071 -0.000020 9 C -0.048920 -0.073093 -0.006068 0.003592 10 H 0.003236 -0.002100 0.004885 0.000030 11 H -0.001240 0.001531 0.000077 -0.000088 12 C 0.382980 0.567633 -0.050510 -0.043680 13 H 0.527213 -0.045526 0.003547 -0.004592 14 C -0.045526 5.164999 0.382125 0.378379 15 H 0.003547 0.382125 0.518318 -0.030334 16 H -0.004592 0.378379 -0.030334 0.514134 Mulliken charges: 1 1 C -0.375830 2 H 0.177788 3 H 0.182655 4 C -0.148453 5 H 0.181017 6 C -0.417495 7 H 0.192594 8 H 0.207723 9 C -0.417495 10 H 0.192594 11 H 0.207723 12 C -0.148453 13 H 0.181017 14 C -0.375830 15 H 0.177788 16 H 0.182655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015387 4 C 0.032564 6 C -0.017178 9 C -0.017178 12 C 0.032564 14 C -0.015387 APT charges: 1 1 C -0.131322 2 H 0.033331 3 H 0.028924 4 C 0.040223 5 H 0.006640 6 C 0.056867 7 H -0.018216 8 H -0.016446 9 C 0.056867 10 H -0.018216 11 H -0.016446 12 C 0.040223 13 H 0.006640 14 C -0.131322 15 H 0.033331 16 H 0.028924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069067 4 C 0.046863 6 C 0.022204 9 C 0.022204 12 C 0.046863 14 C -0.069067 Electronic spatial extent (au): = 918.5397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2298 YY= -35.7562 ZZ= -41.1741 XY= 0.0126 XZ= -1.5216 YZ= 0.2046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1569 YY= 2.6305 ZZ= -2.7874 XY= 0.0126 XZ= -1.5216 YZ= 0.2046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1016.0849 YYYY= -95.2787 ZZZZ= -86.3714 XXXY= 5.5928 XXXZ= -33.9059 YYYX= -1.3968 YYYZ= -0.0168 ZZZX= -0.6373 ZZZY= 1.1510 XXYY= -183.5442 XXZZ= -215.6659 YYZZ= -33.3314 XXYZ= -1.3601 YYXZ= -0.4483 ZZXY= 0.0484 N-N= 2.116044321771D+02 E-N=-9.623119851934D+02 KE= 2.311840203525D+02 Symmetry AG KE= 1.171293046791D+02 Symmetry AU KE= 1.140547156735D+02 Exact polarizability: 88.080 -8.512 55.778 -10.604 1.986 33.693 Approx polarizability: 111.546 -20.338 83.116 -18.446 5.970 45.469 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 --- -11.4353 -0.0003 0.0003 0.0004 2.7749 7.4978 Low frequencies --- 68.0137 80.8194 112.0559 Diagonal vibrational polarizability: 1.6264484 0.7552101 4.9434384 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 AU AU AG Frequencies -- 68.0137 80.8194 112.0495 Red. masses -- 2.7159 2.7329 2.5090 Frc consts -- 0.0074 0.0105 0.0186 IR Inten -- 0.0117 0.0732 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.21 0.05 0.18 0.03 -0.13 -0.02 -0.10 2 1 0.09 -0.03 0.45 0.20 0.18 -0.06 -0.24 -0.02 -0.26 3 1 0.08 -0.06 0.25 -0.01 0.33 0.12 -0.12 -0.07 -0.12 4 6 -0.02 0.00 -0.10 -0.06 0.00 0.04 -0.04 0.04 0.13 5 1 -0.05 0.00 -0.32 -0.20 0.00 0.13 0.06 0.04 0.28 6 6 -0.04 0.03 -0.12 0.00 -0.18 -0.06 -0.06 0.09 0.10 7 1 -0.06 0.03 -0.10 0.11 -0.18 -0.15 -0.07 0.10 0.28 8 1 -0.05 0.05 -0.13 -0.06 -0.30 -0.04 -0.19 0.25 -0.01 9 6 -0.04 0.03 -0.12 0.00 -0.18 -0.06 0.06 -0.09 -0.10 10 1 -0.06 0.03 -0.10 0.11 -0.18 -0.15 0.07 -0.10 -0.28 11 1 -0.05 0.05 -0.13 -0.06 -0.30 -0.04 0.19 -0.25 0.01 12 6 -0.02 0.00 -0.10 -0.06 0.00 0.04 0.04 -0.04 -0.13 13 1 -0.05 0.00 -0.32 -0.20 0.00 0.13 -0.06 -0.04 -0.28 14 6 0.05 -0.03 0.21 0.05 0.18 0.03 0.13 0.02 0.10 15 1 0.09 -0.03 0.45 0.20 0.18 -0.06 0.24 0.02 0.26 16 1 0.08 -0.06 0.25 -0.01 0.33 0.12 0.12 0.07 0.12 4 5 6 AU AG AG Frequencies -- 233.7085 353.1369 410.1461 Red. masses -- 1.7428 2.4271 1.9451 Frc consts -- 0.0561 0.1783 0.1928 IR Inten -- 0.3073 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.16 0.00 -0.02 -0.08 -0.05 0.04 2 1 -0.17 -0.04 -0.28 0.11 0.00 -0.29 -0.38 -0.05 -0.02 3 1 0.09 -0.10 0.26 0.21 0.01 0.18 0.08 -0.29 0.15 4 6 0.04 0.02 0.10 0.16 0.00 0.04 0.03 0.15 -0.02 5 1 0.17 0.01 0.42 0.29 0.00 0.29 0.14 0.14 0.10 6 6 -0.02 0.03 -0.13 0.06 0.08 0.00 0.06 0.03 -0.08 7 1 -0.04 0.03 -0.20 0.04 0.09 0.17 0.23 0.04 -0.23 8 1 -0.10 -0.05 -0.13 0.09 0.22 -0.04 0.09 -0.18 0.01 9 6 -0.02 0.03 -0.13 -0.06 -0.08 0.00 -0.06 -0.03 0.08 10 1 -0.04 0.03 -0.20 -0.04 -0.09 -0.17 -0.23 -0.04 0.23 11 1 -0.10 -0.05 -0.13 -0.09 -0.22 0.04 -0.09 0.18 -0.01 12 6 0.04 0.02 0.10 -0.16 0.00 -0.04 -0.03 -0.15 0.02 13 1 0.17 0.01 0.42 -0.29 0.00 -0.29 -0.14 -0.14 -0.10 14 6 -0.01 -0.04 0.03 -0.16 0.00 0.02 0.08 0.05 -0.04 15 1 -0.17 -0.04 -0.28 -0.11 0.00 0.29 0.38 0.05 0.02 16 1 0.09 -0.10 0.26 -0.21 -0.01 -0.18 -0.08 0.29 -0.15 7 8 9 AU AG AU Frequencies -- 469.0999 630.8765 680.1284 Red. masses -- 1.9412 1.5979 1.5064 Frc consts -- 0.2517 0.3747 0.4106 IR Inten -- 2.4852 0.0000 30.5054 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 2 1 0.33 0.03 -0.19 -0.05 0.01 -0.31 -0.15 0.01 -0.27 3 1 0.01 0.26 0.10 0.06 0.08 0.50 0.14 -0.04 0.48 4 6 0.00 -0.13 0.00 -0.09 -0.04 -0.11 -0.04 0.02 -0.13 5 1 0.03 -0.13 0.10 -0.02 -0.04 0.23 0.02 0.02 0.20 6 6 -0.10 0.06 0.01 -0.03 0.01 -0.05 0.03 -0.03 0.05 7 1 -0.29 0.06 0.20 -0.11 0.02 0.10 0.07 -0.01 0.19 8 1 -0.05 0.28 -0.05 0.08 0.17 -0.07 0.17 0.11 0.05 9 6 -0.10 0.06 0.01 0.03 -0.01 0.05 0.03 -0.03 0.05 10 1 -0.29 0.06 0.20 0.11 -0.02 -0.10 0.07 -0.01 0.19 11 1 -0.05 0.28 -0.05 -0.08 -0.17 0.07 0.17 0.11 0.05 12 6 0.00 -0.13 0.00 0.09 0.04 0.11 -0.04 0.02 -0.13 13 1 0.03 -0.13 0.10 0.02 0.04 -0.23 0.02 0.02 0.20 14 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 15 1 0.33 0.03 -0.19 0.05 -0.01 0.31 -0.15 0.01 -0.27 16 1 0.01 0.26 0.10 -0.06 -0.08 -0.50 0.14 -0.04 0.48 10 11 12 AU AU AG Frequencies -- 800.0690 928.0476 957.2677 Red. masses -- 1.2286 2.7048 1.6523 Frc consts -- 0.4633 1.3726 0.8921 IR Inten -- 5.0915 0.5841 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.12 -0.02 0.03 0.04 0.04 -0.06 2 1 -0.10 0.01 0.05 0.27 -0.01 -0.05 -0.27 0.03 0.23 3 1 -0.01 -0.06 -0.09 -0.31 0.37 0.09 0.31 -0.31 0.21 4 6 0.00 0.01 0.04 -0.09 -0.10 0.03 0.03 0.04 -0.03 5 1 -0.09 0.01 0.00 -0.01 -0.10 0.00 -0.17 0.04 0.07 6 6 0.04 -0.05 -0.05 0.18 0.09 -0.05 -0.02 -0.11 0.09 7 1 0.03 -0.01 0.46 0.15 0.08 -0.10 -0.17 -0.11 0.16 8 1 -0.14 0.38 -0.28 0.22 0.07 -0.03 -0.04 0.05 0.03 9 6 0.04 -0.05 -0.05 0.18 0.09 -0.05 0.02 0.11 -0.09 10 1 0.03 -0.01 0.46 0.15 0.08 -0.10 0.17 0.11 -0.16 11 1 -0.14 0.38 -0.28 0.22 0.07 -0.03 0.04 -0.05 -0.03 12 6 0.00 0.01 0.04 -0.09 -0.10 0.03 -0.03 -0.04 0.03 13 1 -0.09 0.01 0.00 -0.01 -0.10 0.00 0.17 -0.04 -0.07 14 6 -0.02 0.01 0.00 -0.12 -0.02 0.03 -0.04 -0.04 0.06 15 1 -0.10 0.01 0.05 0.27 -0.01 -0.05 0.27 -0.03 -0.23 16 1 -0.01 -0.06 -0.09 -0.31 0.37 0.09 -0.31 0.31 -0.21 13 14 15 AG AU AG Frequencies -- 969.8458 970.8531 988.8990 Red. masses -- 1.3387 1.3388 2.9734 Frc consts -- 0.7419 0.7435 1.7132 IR Inten -- 0.0000 103.8826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.10 -0.03 0.00 -0.11 -0.07 0.01 0.00 2 1 -0.27 0.02 -0.42 0.14 0.00 0.50 0.02 0.01 0.16 3 1 -0.04 -0.12 -0.42 0.13 -0.01 0.44 -0.11 0.09 0.05 4 6 0.00 0.01 -0.03 0.01 0.00 0.03 -0.05 -0.05 0.03 5 1 -0.12 0.01 0.00 0.01 0.00 0.04 -0.13 -0.06 0.17 6 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.26 -0.05 0.07 7 1 -0.08 -0.04 0.11 -0.01 0.00 0.01 0.20 -0.04 0.26 8 1 0.06 0.08 -0.02 -0.03 0.01 -0.01 0.41 0.19 0.04 9 6 -0.01 0.04 -0.01 0.00 0.00 0.00 -0.26 0.05 -0.07 10 1 0.08 0.04 -0.11 -0.01 0.00 0.01 -0.20 0.04 -0.26 11 1 -0.06 -0.08 0.02 -0.03 0.01 -0.01 -0.41 -0.19 -0.04 12 6 0.00 -0.01 0.03 0.01 0.00 0.03 0.05 0.05 -0.03 13 1 0.12 -0.01 0.00 0.01 0.00 0.04 0.13 0.06 -0.17 14 6 -0.04 -0.02 -0.10 -0.03 0.00 -0.11 0.07 -0.01 0.00 15 1 0.27 -0.02 0.42 0.14 0.00 0.50 -0.02 -0.01 -0.16 16 1 0.04 0.12 0.42 0.13 -0.01 0.44 0.11 -0.09 -0.05 16 17 18 AG AU AG Frequencies -- 1022.7139 1047.4556 1051.5553 Red. masses -- 1.9589 1.1044 1.2137 Frc consts -- 1.2072 0.7139 0.7908 IR Inten -- 0.0000 21.4759 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.02 2 1 0.09 -0.03 -0.33 -0.04 -0.01 -0.30 0.09 0.00 0.25 3 1 -0.01 0.11 0.19 0.06 0.03 0.27 -0.07 0.01 -0.25 4 6 -0.01 0.02 -0.06 0.02 0.01 0.06 -0.02 0.01 -0.08 5 1 0.14 0.01 -0.17 -0.11 0.01 -0.55 0.20 0.01 0.55 6 6 0.01 0.00 0.19 0.00 0.00 0.00 -0.02 0.00 0.03 7 1 0.24 0.00 -0.13 0.04 0.01 0.02 0.00 0.00 -0.06 8 1 -0.14 -0.30 0.24 -0.07 -0.04 0.00 -0.04 -0.05 0.04 9 6 -0.01 0.00 -0.19 0.00 0.00 0.00 0.02 0.00 -0.03 10 1 -0.24 0.00 0.13 0.04 0.01 0.02 0.00 0.00 0.06 11 1 0.14 0.30 -0.24 -0.07 -0.04 0.00 0.04 0.05 -0.04 12 6 0.01 -0.02 0.06 0.02 0.01 0.06 0.02 -0.01 0.08 13 1 -0.14 -0.01 0.17 -0.11 0.01 -0.55 -0.20 -0.01 -0.55 14 6 -0.01 0.03 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 15 1 -0.09 0.03 0.33 -0.04 -0.01 -0.30 -0.09 0.00 -0.25 16 1 0.01 -0.11 -0.19 0.06 0.03 0.27 0.07 -0.01 0.25 19 20 21 AU AG AU Frequencies -- 1092.8027 1213.2905 1277.9210 Red. masses -- 1.2815 2.0336 1.3423 Frc consts -- 0.9017 1.7638 1.2915 IR Inten -- 9.9275 0.0000 1.7602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.01 -0.06 -0.06 0.02 -0.04 -0.03 0.01 2 1 0.32 -0.04 -0.05 0.28 -0.04 -0.07 0.11 -0.01 -0.01 3 1 -0.17 0.23 0.03 -0.20 0.25 0.05 -0.13 0.14 0.00 4 6 0.02 0.07 -0.03 0.06 0.12 -0.02 0.05 0.07 0.02 5 1 0.37 0.06 0.00 0.28 0.12 -0.07 0.06 0.07 -0.06 6 6 -0.04 -0.03 0.02 -0.02 -0.14 -0.01 -0.03 -0.06 -0.03 7 1 0.27 0.01 0.12 -0.17 -0.13 0.27 -0.37 -0.09 0.02 8 1 -0.25 -0.05 -0.05 -0.03 0.16 -0.13 0.51 0.12 0.09 9 6 -0.04 -0.03 0.02 0.02 0.14 0.01 -0.03 -0.06 -0.03 10 1 0.27 0.01 0.12 0.17 0.13 -0.27 -0.37 -0.09 0.02 11 1 -0.25 -0.05 -0.05 0.03 -0.16 0.13 0.51 0.12 0.09 12 6 0.02 0.07 -0.03 -0.06 -0.12 0.02 0.05 0.07 0.02 13 1 0.37 0.06 0.00 -0.28 -0.12 0.07 0.06 0.07 -0.06 14 6 -0.02 -0.06 0.01 0.06 0.06 -0.02 -0.04 -0.03 0.01 15 1 0.32 -0.04 -0.05 -0.28 0.04 0.07 0.11 -0.01 -0.01 16 1 -0.17 0.23 0.03 0.20 -0.25 -0.05 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1321.1036 1344.4115 1368.0462 Red. masses -- 1.2743 1.1144 1.2581 Frc consts -- 1.3104 1.1868 1.3873 IR Inten -- 0.1793 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.03 0.03 0.01 -0.01 0.07 0.01 2 1 -0.06 0.02 0.05 -0.11 0.03 0.04 -0.26 0.07 0.07 3 1 0.05 -0.08 -0.05 -0.05 0.06 0.01 0.02 -0.01 0.00 4 6 -0.02 -0.04 0.03 0.02 -0.01 0.01 -0.01 -0.06 0.00 5 1 0.12 -0.04 -0.05 0.22 -0.01 -0.09 0.54 -0.08 -0.15 6 6 -0.08 0.01 -0.04 -0.04 0.02 0.03 0.04 -0.02 -0.01 7 1 0.50 0.08 0.14 -0.32 -0.02 -0.14 0.01 -0.02 0.04 8 1 0.40 0.03 0.12 0.49 -0.01 0.23 -0.27 0.01 -0.13 9 6 -0.08 0.01 -0.04 0.04 -0.02 -0.03 -0.04 0.02 0.01 10 1 0.50 0.08 0.14 0.32 0.02 0.14 -0.01 0.02 -0.04 11 1 0.40 0.03 0.12 -0.49 0.01 -0.23 0.27 -0.01 0.13 12 6 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 0.06 0.00 13 1 0.12 -0.04 -0.05 -0.22 0.01 0.09 -0.54 0.08 0.15 14 6 0.01 0.03 -0.01 0.03 -0.03 -0.01 0.01 -0.07 -0.01 15 1 -0.06 0.02 0.05 0.11 -0.03 -0.04 0.26 -0.07 -0.07 16 1 0.05 -0.08 -0.05 0.05 -0.06 -0.01 -0.02 0.01 0.00 25 26 27 AU AG AG Frequencies -- 1369.0862 1381.4756 1505.6970 Red. masses -- 1.2338 1.2702 1.1781 Frc consts -- 1.3626 1.4283 1.5736 IR Inten -- 1.5562 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.01 0.00 0.02 0.00 -0.01 0.02 0.00 2 1 0.29 -0.08 -0.08 -0.01 0.01 0.03 0.41 0.01 -0.12 3 1 0.02 -0.04 -0.01 0.04 -0.06 -0.03 0.22 -0.42 -0.07 4 6 0.00 0.06 0.01 -0.01 -0.02 0.01 -0.08 0.02 0.03 5 1 -0.57 0.07 0.16 0.12 -0.02 -0.02 0.18 0.02 -0.06 6 6 -0.02 0.02 -0.01 -0.10 -0.04 -0.02 0.01 -0.01 0.01 7 1 0.17 0.04 0.01 0.55 0.04 0.27 -0.06 -0.02 -0.12 8 1 0.05 0.01 0.02 0.29 0.00 0.10 0.07 0.13 -0.03 9 6 -0.02 0.02 -0.01 0.10 0.04 0.02 -0.01 0.01 -0.01 10 1 0.17 0.04 0.01 -0.55 -0.04 -0.27 0.06 0.02 0.12 11 1 0.05 0.01 0.02 -0.29 0.00 -0.10 -0.07 -0.13 0.03 12 6 0.00 0.06 0.01 0.01 0.02 -0.01 0.08 -0.02 -0.03 13 1 -0.57 0.07 0.16 -0.12 0.02 0.02 -0.18 -0.02 0.06 14 6 0.03 -0.07 -0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 15 1 0.29 -0.08 -0.08 0.01 -0.01 -0.03 -0.41 -0.01 0.12 16 1 0.02 -0.04 -0.01 -0.04 0.06 0.03 -0.22 0.42 0.07 28 29 30 AU AG AU Frequencies -- 1509.2366 1537.6883 1549.5563 Red. masses -- 1.1852 1.0855 1.0994 Frc consts -- 1.5905 1.5122 1.5553 IR Inten -- 2.8025 0.0000 10.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.41 -0.01 0.12 0.09 0.00 -0.02 0.06 0.00 -0.01 3 1 -0.23 0.43 0.07 0.05 -0.09 -0.02 0.03 -0.06 -0.01 4 6 0.08 -0.02 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 5 1 -0.20 -0.02 0.06 0.03 0.00 0.00 0.01 0.00 0.01 6 6 -0.02 0.01 0.00 0.02 0.03 -0.04 0.02 0.04 -0.05 7 1 0.08 0.02 0.07 -0.20 0.03 0.44 -0.17 0.04 0.46 8 1 -0.03 -0.09 0.03 -0.02 -0.46 0.15 0.00 -0.47 0.15 9 6 -0.02 0.01 0.00 -0.02 -0.03 0.04 0.02 0.04 -0.05 10 1 0.08 0.02 0.07 0.20 -0.03 -0.44 -0.17 0.04 0.46 11 1 -0.03 -0.09 0.03 0.02 0.46 -0.15 0.00 -0.47 0.15 12 6 0.08 -0.02 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 13 1 -0.20 -0.02 0.06 -0.03 0.00 0.00 0.01 0.00 0.01 14 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.41 -0.01 0.12 -0.09 0.00 0.02 0.06 0.00 -0.01 16 1 -0.23 0.43 0.07 -0.05 0.09 0.02 0.03 -0.06 -0.01 31 32 33 AG AU AG Frequencies -- 1716.5910 1718.8792 3039.4231 Red. masses -- 4.0646 4.1402 1.0562 Frc consts -- 7.0568 7.2071 5.7489 IR Inten -- 0.0000 16.8433 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.12 -0.06 -0.21 0.12 0.06 0.00 0.00 0.00 2 1 -0.33 -0.16 0.09 0.32 0.16 -0.09 0.00 0.01 0.00 3 1 0.01 0.34 -0.01 -0.01 -0.34 0.01 0.00 0.00 0.00 4 6 -0.24 0.10 0.07 0.25 -0.10 -0.07 0.00 0.00 0.00 5 1 0.23 0.13 -0.07 -0.24 -0.13 0.07 0.00 -0.01 0.00 6 6 0.02 -0.01 -0.01 -0.04 0.01 0.01 0.01 0.02 -0.04 7 1 -0.09 -0.01 0.01 0.12 0.02 0.00 0.04 -0.39 0.01 8 1 0.13 0.05 0.01 -0.09 -0.05 0.01 -0.19 0.21 0.51 9 6 -0.02 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.02 0.04 10 1 0.09 0.01 -0.01 0.12 0.02 0.00 -0.04 0.39 -0.01 11 1 -0.13 -0.05 -0.01 -0.09 -0.05 0.01 0.19 -0.21 -0.51 12 6 0.24 -0.10 -0.07 0.25 -0.10 -0.07 0.00 0.00 0.00 13 1 -0.23 -0.13 0.07 -0.24 -0.13 0.07 0.00 0.01 0.00 14 6 -0.21 0.12 0.06 -0.21 0.12 0.06 0.00 0.00 0.00 15 1 0.33 0.16 -0.09 0.32 0.16 -0.09 0.00 -0.01 0.00 16 1 -0.01 -0.34 0.01 -0.01 -0.34 0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3049.3847 3074.2048 3097.2481 Red. masses -- 1.0576 1.0999 1.1030 Frc consts -- 5.7942 6.1242 6.2342 IR Inten -- 40.0061 0.0000 19.2976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 6 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 7 1 0.05 -0.43 0.02 0.05 -0.58 0.04 -0.05 0.53 -0.04 8 1 -0.17 0.20 0.49 0.12 -0.12 -0.35 -0.13 0.14 0.38 9 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 10 1 0.05 -0.43 0.02 -0.05 0.58 -0.04 -0.05 0.53 -0.04 11 1 -0.17 0.20 0.49 -0.12 0.12 0.35 -0.13 0.14 0.38 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 37 38 39 AG AU AU Frequencies -- 3138.0388 3139.8164 3149.9689 Red. masses -- 1.0786 1.0780 1.0725 Frc consts -- 6.2581 6.2615 6.2697 IR Inten -- 0.0000 42.5459 9.4619 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.03 -0.03 -0.01 2 1 0.00 0.16 0.00 0.00 0.18 0.00 0.00 0.53 0.00 3 1 -0.21 -0.12 0.06 -0.22 -0.13 0.06 -0.31 -0.18 0.09 4 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.03 0.00 5 1 0.01 0.63 0.00 0.01 0.60 0.00 0.00 -0.29 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.06 0.00 -0.01 0.14 -0.01 0.01 -0.04 0.00 8 1 -0.02 0.01 0.04 -0.03 0.03 0.08 0.01 -0.01 -0.03 9 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.06 0.00 -0.01 0.14 -0.01 0.01 -0.04 0.00 11 1 0.02 -0.01 -0.04 -0.03 0.03 0.08 0.01 -0.01 -0.03 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 -0.01 0.03 0.00 13 1 -0.01 -0.63 0.00 0.01 0.60 0.00 0.00 -0.29 0.00 14 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.03 -0.03 -0.01 15 1 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 0.53 0.00 16 1 0.21 0.12 -0.06 -0.22 -0.13 0.06 -0.31 -0.18 0.09 40 41 42 AG AG AU Frequencies -- 3150.0330 3226.8900 3226.9279 Red. masses -- 1.0713 1.1135 1.1135 Frc consts -- 6.2632 6.8314 6.8316 IR Inten -- 0.0000 0.0000 40.3061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 2 1 0.00 -0.53 0.00 -0.02 0.43 0.00 0.02 -0.43 0.00 3 1 0.32 0.18 -0.09 0.47 0.24 -0.13 -0.47 -0.24 0.13 4 6 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.27 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.27 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 14 6 0.03 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 0.00 0.53 0.00 0.02 -0.43 0.00 0.02 -0.43 0.00 16 1 -0.32 -0.18 0.09 -0.47 -0.24 0.13 -0.47 -0.24 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 115.335571337.948201355.60855 X 0.99998 -0.00357 -0.00554 Y 0.00324 0.99824 -0.05914 Z 0.00574 0.05912 0.99823 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.75097 0.06474 0.06389 Rotational constants (GHZ): 15.64774 1.34889 1.33131 Zero-point vibrational energy 376658.6 (Joules/Mol) 90.02358 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.86 116.28 161.21 336.25 508.08 (Kelvin) 590.11 674.93 907.69 978.55 1151.12 1335.25 1377.29 1395.39 1396.84 1422.80 1471.46 1507.05 1512.95 1572.30 1745.65 1838.64 1900.77 1934.31 1968.31 1969.81 1987.63 2166.36 2171.45 2212.39 2229.46 2469.79 2473.08 4373.05 4387.38 4423.09 4456.24 4514.93 4517.49 4532.10 4532.19 4642.77 4642.82 Zero-point correction= 0.143462 (Hartree/Particle) Thermal correction to Energy= 0.150762 Thermal correction to Enthalpy= 0.151706 Thermal correction to Gibbs Free Energy= 0.111812 Sum of electronic and zero-point Energies= -233.192876 Sum of electronic and thermal Energies= -233.185576 Sum of electronic and thermal Enthalpies= -233.184632 Sum of electronic and thermal Free Energies= -233.224526 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.604 25.149 83.965 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.839 Vibrational 92.827 19.187 17.996 Vibration 1 0.598 1.969 4.210 Vibration 2 0.600 1.962 3.871 Vibration 3 0.607 1.939 3.233 Vibration 4 0.654 1.789 1.850 Vibration 5 0.729 1.569 1.152 Vibration 6 0.774 1.448 0.926 Vibration 7 0.826 1.319 0.740 Q Log10(Q) Ln(Q) Total Bot 0.371858D-51 -51.429622 -118.421082 Total V=0 0.361441D+15 14.558038 33.521121 Vib (Bot) 0.777079D-64 -64.109535 -147.617659 Vib (Bot) 1 0.303318D+01 0.481898 1.109611 Vib (Bot) 2 0.254787D+01 0.406177 0.935258 Vib (Bot) 3 0.182707D+01 0.261754 0.602711 Vib (Bot) 4 0.841376D+00 -0.075010 -0.172717 Vib (Bot) 5 0.521392D+00 -0.282835 -0.651253 Vib (Bot) 6 0.431317D+00 -0.365204 -0.840912 Vib (Bot) 7 0.359842D+00 -0.443888 -1.022089 Vib (V=0) 0.755311D+02 1.878126 4.324544 Vib (V=0) 1 0.357411D+01 0.553168 1.273717 Vib (V=0) 2 0.309647D+01 0.490866 1.130262 Vib (V=0) 3 0.239425D+01 0.379169 0.873068 Vib (V=0) 4 0.147873D+01 0.169889 0.391184 Vib (V=0) 5 0.122239D+01 0.087210 0.200809 Vib (V=0) 6 0.116033D+01 0.064581 0.148703 Vib (V=0) 7 0.111602D+01 0.047674 0.109773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163725D+06 5.214115 12.005943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328284 -0.000054515 -0.000071489 2 1 -0.000081167 0.000049154 0.000020400 3 1 -0.000100294 -0.000000888 0.000013372 4 6 -0.000354283 -0.000082737 0.000173640 5 1 0.000052993 -0.000049887 -0.000024542 6 6 0.000507834 0.000169303 -0.000028849 7 1 -0.000016080 0.000042000 0.000002874 8 1 -0.000072222 -0.000057820 0.000003913 9 6 -0.000507834 -0.000169303 0.000028849 10 1 0.000016080 -0.000042000 -0.000002874 11 1 0.000072222 0.000057820 -0.000003913 12 6 0.000354283 0.000082737 -0.000173640 13 1 -0.000052993 0.000049887 0.000024542 14 6 -0.000328284 0.000054515 0.000071489 15 1 0.000081167 -0.000049154 -0.000020400 16 1 0.000100294 0.000000888 -0.000013372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507834 RMS 0.000158367 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 --- 0.00046 0.00068 0.00117 0.00387 0.01126 Eigenvalues --- 0.01336 0.01482 0.02989 0.03118 0.03607 Eigenvalues --- 0.04842 0.05160 0.06359 0.06500 0.06910 Eigenvalues --- 0.07862 0.08537 0.09075 0.09129 0.12039 Eigenvalues --- 0.13787 0.14786 0.15861 0.17704 0.17804 Eigenvalues --- 0.21088 0.22202 0.24402 0.30894 0.42489 Eigenvalues --- 0.50058 0.55490 0.58455 0.67050 0.73697 Eigenvalues --- 0.79607 0.81897 0.84077 0.94189 0.95467 Eigenvalues --- 1.46656 1.46699 Angle between quadratic step and forces= 67.55 degrees. ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000001 -0.000012 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.62191 0.00033 0.00000 0.00062 0.00062 5.62253 Y1 -0.41982 -0.00005 0.00000 -0.00006 -0.00008 -0.41990 Z1 -0.28046 -0.00007 0.00000 0.00038 0.00045 -0.28001 X2 5.65203 -0.00008 0.00000 -0.00024 -0.00024 5.65179 Y2 -2.47347 0.00005 0.00000 0.00006 0.00004 -2.47343 Z2 -0.28932 0.00002 0.00000 0.00143 0.00150 -0.28782 X3 7.37450 -0.00010 0.00000 -0.00020 -0.00019 7.37432 Y3 0.52074 0.00000 0.00000 0.00035 0.00033 0.52107 Z3 -0.78168 0.00001 0.00000 -0.00046 -0.00037 -0.78205 X4 3.54480 -0.00035 0.00000 0.00006 0.00006 3.54485 Y4 0.86487 -0.00008 0.00000 -0.00020 -0.00021 0.86467 Z4 0.32544 0.00017 0.00000 0.00012 0.00016 0.32560 X5 3.57669 0.00005 0.00000 0.00080 0.00081 3.57750 Y5 2.92394 -0.00005 0.00000 -0.00032 -0.00034 2.92361 Z5 0.31356 -0.00002 0.00000 -0.00147 -0.00143 0.31213 X6 1.03557 0.00051 0.00000 0.00115 0.00114 1.03671 Y6 -0.32049 0.00017 0.00000 0.00013 0.00013 -0.32036 Z6 0.99997 -0.00003 0.00000 -0.00025 -0.00024 0.99973 X7 1.24156 -0.00002 0.00000 0.00100 0.00098 1.24254 Y7 -2.37848 0.00004 0.00000 0.00012 0.00012 -2.37836 Z7 1.13879 0.00000 0.00000 -0.00120 -0.00119 1.13760 X8 0.38855 -0.00007 0.00000 -0.00016 -0.00019 0.38836 Y8 0.37778 -0.00006 0.00000 -0.00179 -0.00179 0.37599 Z8 2.84366 0.00000 0.00000 0.00008 0.00008 2.84374 X9 -1.03557 -0.00051 0.00000 -0.00115 -0.00114 -1.03671 Y9 0.32049 -0.00017 0.00000 -0.00013 -0.00013 0.32036 Z9 -0.99997 0.00003 0.00000 0.00025 0.00024 -0.99973 X10 -1.24156 0.00002 0.00000 -0.00100 -0.00098 -1.24254 Y10 2.37848 -0.00004 0.00000 -0.00012 -0.00012 2.37836 Z10 -1.13879 0.00000 0.00000 0.00120 0.00119 -1.13760 X11 -0.38855 0.00007 0.00000 0.00016 0.00019 -0.38836 Y11 -0.37778 0.00006 0.00000 0.00179 0.00179 -0.37599 Z11 -2.84366 0.00000 0.00000 -0.00008 -0.00008 -2.84374 X12 -3.54480 0.00035 0.00000 -0.00006 -0.00006 -3.54485 Y12 -0.86487 0.00008 0.00000 0.00020 0.00021 -0.86467 Z12 -0.32544 -0.00017 0.00000 -0.00012 -0.00016 -0.32560 X13 -3.57669 -0.00005 0.00000 -0.00080 -0.00081 -3.57750 Y13 -2.92394 0.00005 0.00000 0.00032 0.00034 -2.92361 Z13 -0.31356 0.00002 0.00000 0.00147 0.00143 -0.31213 X14 -5.62191 -0.00033 0.00000 -0.00062 -0.00062 -5.62253 Y14 0.41982 0.00005 0.00000 0.00006 0.00008 0.41990 Z14 0.28046 0.00007 0.00000 -0.00038 -0.00045 0.28001 X15 -5.65203 0.00008 0.00000 0.00024 0.00024 -5.65179 Y15 2.47347 -0.00005 0.00000 -0.00006 -0.00004 2.47343 Z15 0.28932 -0.00002 0.00000 -0.00143 -0.00150 0.28782 X16 -7.37450 0.00010 0.00000 0.00020 0.00019 -7.37432 Y16 -0.52074 0.00000 0.00000 -0.00035 -0.00033 -0.52107 Z16 0.78168 -0.00001 0.00000 0.00046 0.00037 0.78205 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.001790 0.001800 YES RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-1.075571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RB3LYP|3-21G|C6H10|AS11511|02-De c-2013|0||# freq b3lyp/3-21g geom=connectivity||Title Card Required||0 ,1|C,2.974984,-0.222158,-0.148414|H,2.990924,-1.308905,-0.153102|H,3.9 02418,0.275564,-0.413646|C,1.875826,0.457672,0.172217|H,1.892701,1.547 285,0.16593|C,0.548001,-0.169597,0.529162|H,0.657003,-1.258639,0.60262 4|H,0.205613,0.199915,1.504802|C,-0.548001,0.169597,-0.529162|H,-0.657 003,1.258639,-0.602624|H,-0.205613,-0.199915,-1.504802|C,-1.875826,-0. 457672,-0.172217|H,-1.892701,-1.547285,-0.16593|C,-2.974984,0.222158,0 .148414|H,-2.990924,1.308905,0.153102|H,-3.902418,-0.275564,0.413646|| Version=EM64W-G09RevD.01|State=1-AG|HF=-233.3363375|RMSD=5.762e-009|RM 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01337|||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:58:37 2013.