Entering Link 1 = C:\G09W\l1.exe PID= 3632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2011 ****************************************** %NoSave %chk=\\icfs16.cc.ic.ac.uk\md308\Comp. Lab\Mod3\Diels alder\TS1\TSFreq.chk %rwf=TSFreq.rwf --------------------------------------- # freq b3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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 -0.44804 -1.43701 0.48958 H -0.12702 -1.06845 1.45712 H -0.39596 -2.51741 0.3788 C -1.32345 -0.70277 -0.28971 H -1.87176 -1.21211 -1.08095 C -1.32234 0.70442 -0.28975 H -1.86997 1.21456 -1.08095 C -0.44571 1.4374 0.48943 H -0.12573 1.0686 1.45721 H -0.39218 2.51772 0.37867 C 1.57643 -0.69392 -0.22751 H 2.07502 -1.23738 0.57002 H 1.47291 -1.23628 -1.16053 C 1.57713 0.69206 -0.22711 H 1.47438 1.23527 -1.15974 H 2.0762 1.23445 0.57086 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 -0.448040 -1.437012 0.489576 2 1 0 -0.127016 -1.068447 1.457124 3 1 0 -0.395959 -2.517408 0.378797 4 6 0 -1.323454 -0.702774 -0.289708 5 1 0 -1.871756 -1.212109 -1.080952 6 6 0 -1.322341 0.704424 -0.289753 7 1 0 -1.869969 1.214555 -1.080951 8 6 0 -0.445709 1.437399 0.489428 9 1 0 -0.125729 1.068600 1.457206 10 1 0 -0.392178 2.517723 0.378668 11 6 0 1.576426 -0.693920 -0.227514 12 1 0 2.075020 -1.237383 0.570017 13 1 0 1.472906 -1.236278 -1.160533 14 6 0 1.577134 0.692055 -0.227110 15 1 0 1.474381 1.235266 -1.159742 16 1 0 2.076205 1.234446 0.570858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083995 0.000000 3 H 1.087309 1.826091 0.000000 4 C 1.383018 2.148628 2.144771 0.000000 5 H 2.131691 3.083275 2.452070 1.089093 0.000000 6 C 2.440800 2.761060 3.418383 1.407198 2.144983 7 H 3.394001 3.832989 4.269791 2.144970 2.426665 8 C 2.874412 2.705044 3.956667 2.440867 3.394053 9 H 2.705233 2.137047 3.754390 2.761163 3.833078 10 H 3.956684 3.754197 5.035132 3.418421 4.269811 11 C 2.272634 2.424869 2.753729 2.900560 3.589824 12 H 2.532223 2.380013 2.789403 3.546063 4.278245 13 H 2.540312 3.072466 2.739249 2.977011 3.345696 14 C 3.024549 2.973237 3.815871 3.219142 4.031095 15 H 3.681986 3.836607 4.466300 3.512953 4.146382 16 H 3.676290 3.308015 4.497209 4.006379 4.929554 6 7 8 9 10 6 C 0.000000 7 H 1.089093 0.000000 8 C 1.383061 2.131728 0.000000 9 H 2.148574 3.083167 1.083971 0.000000 10 H 2.144771 2.452061 1.087306 1.825978 0.000000 11 C 3.219020 4.030914 3.024162 2.973565 3.815430 12 H 4.006480 4.929567 3.676279 3.308770 4.497166 13 H 3.512547 4.145809 3.681305 3.836750 4.465445 14 C 2.900178 3.589508 2.271752 2.424551 2.752857 15 H 2.976630 3.345342 2.539166 3.071896 2.737781 16 H 3.545658 4.277985 2.531377 2.379418 2.788665 11 12 13 14 15 11 C 0.000000 12 H 1.086280 0.000000 13 H 1.084155 1.832306 0.000000 14 C 1.385975 2.146167 2.144903 0.000000 15 H 2.145046 3.076821 2.471545 1.084177 0.000000 16 H 2.146106 2.471829 3.076713 1.086284 1.832258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448041 -1.437012 0.489576 2 1 0 -0.127017 -1.068447 1.457124 3 1 0 -0.395960 -2.517408 0.378797 4 6 0 -1.323454 -0.702773 -0.289708 5 1 0 -1.871757 -1.212108 -1.080952 6 6 0 -1.322341 0.704425 -0.289753 7 1 0 -1.869968 1.214556 -1.080951 8 6 0 -0.445708 1.437399 0.489428 9 1 0 -0.125728 1.068600 1.457206 10 1 0 -0.392177 2.517723 0.378668 11 6 0 1.576426 -0.693921 -0.227514 12 1 0 2.075019 -1.237384 0.570017 13 1 0 1.472905 -1.236279 -1.160533 14 6 0 1.577134 0.692054 -0.227110 15 1 0 1.474382 1.235265 -1.159742 16 1 0 2.076206 1.234445 0.570858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406721 3.4577618 2.2552286 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9798222375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (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. 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. Keep R1 ints in memory in canonical form, NReq=19750772. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 134056 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896509 A.U. after 12 cycles Convg = 0.8960D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 2.02D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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 -- -10.18529 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73935 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48498 -0.45845 -0.42156 Alpha occ. eigenvalues -- -0.40125 -0.39989 -0.36127 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10980 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25001 0.29350 0.32425 Alpha virt. eigenvalues -- 0.36491 0.43179 0.46599 0.50499 0.52398 Alpha virt. eigenvalues -- 0.55564 0.57717 0.58422 0.61580 0.62706 Alpha virt. eigenvalues -- 0.64311 0.65787 0.67238 0.67547 0.73025 Alpha virt. eigenvalues -- 0.74531 0.82098 0.85458 0.86438 0.86463 Alpha virt. eigenvalues -- 0.86721 0.88482 0.89383 0.93856 0.95404 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00753 1.05958 1.07021 Alpha virt. eigenvalues -- 1.11172 1.16094 1.23213 1.28856 1.38664 Alpha virt. eigenvalues -- 1.39800 1.49551 1.52972 1.60929 1.61223 Alpha virt. eigenvalues -- 1.73966 1.76522 1.82977 1.92170 1.93233 Alpha virt. eigenvalues -- 1.96089 1.97573 1.99297 2.03558 2.05346 Alpha virt. eigenvalues -- 2.09036 2.13054 2.19537 2.19767 2.25202 Alpha virt. eigenvalues -- 2.27790 2.27837 2.43194 2.52853 2.57665 Alpha virt. eigenvalues -- 2.60461 2.60928 2.67132 2.70069 2.87021 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27927 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097539 0.370660 0.362282 0.564571 -0.059618 -0.043051 2 H 0.370660 0.564546 -0.043169 -0.029616 0.005452 -0.013397 3 H 0.362282 -0.043169 0.573336 -0.026900 -0.007312 0.005469 4 C 0.564571 -0.029616 -0.026900 4.789007 0.369503 0.546392 5 H -0.059618 0.005452 -0.007312 0.369503 0.617459 -0.045301 6 C -0.043051 -0.013397 0.005469 0.546392 -0.045301 4.789154 7 H 0.006655 -0.000012 -0.000159 -0.045296 -0.008007 0.369503 8 C -0.030613 0.005838 0.000390 -0.043044 0.006654 0.564531 9 H 0.005834 0.005135 -0.000092 -0.013390 -0.000012 -0.029618 10 H 0.000390 -0.000092 -0.000007 0.005468 -0.000159 -0.026902 11 C 0.090586 -0.013417 -0.004589 -0.013573 0.000601 -0.022217 12 H -0.008618 -0.002762 0.000387 0.000308 -0.000044 0.000523 13 H -0.006988 0.000916 -0.000778 -0.002508 0.000399 0.000450 14 C -0.014175 -0.006334 0.000937 -0.022197 -0.000100 -0.013620 15 H 0.000601 -0.000001 -0.000024 0.000449 -0.000006 -0.002521 16 H 0.000867 0.000433 -0.000025 0.000523 0.000006 0.000311 7 8 9 10 11 12 1 C 0.006655 -0.030613 0.005834 0.000390 0.090586 -0.008618 2 H -0.000012 0.005838 0.005135 -0.000092 -0.013417 -0.002762 3 H -0.000159 0.000390 -0.000092 -0.000007 -0.004589 0.000387 4 C -0.045296 -0.043044 -0.013390 0.005468 -0.013573 0.000308 5 H -0.008007 0.006654 -0.000012 -0.000159 0.000601 -0.000044 6 C 0.369503 0.564531 -0.029618 -0.026902 -0.022217 0.000523 7 H 0.617464 -0.059622 0.005453 -0.007313 -0.000100 0.000006 8 C -0.059622 5.097666 0.370674 0.362274 -0.014200 0.000868 9 H 0.005453 0.370674 0.564549 -0.043172 -0.006337 0.000433 10 H -0.007313 0.362274 -0.043172 0.573358 0.000939 -0.000025 11 C -0.000100 -0.014200 -0.006337 0.000939 5.022961 0.376834 12 H 0.000006 0.000868 0.000433 -0.000025 0.376834 0.570592 13 H -0.000006 0.000600 -0.000001 -0.000024 0.382179 -0.042348 14 C 0.000602 0.090621 -0.013448 -0.004603 0.570307 -0.038180 15 H 0.000399 -0.007020 0.000918 -0.000782 -0.034303 0.004827 16 H -0.000044 -0.008639 -0.002771 0.000387 -0.038183 -0.008118 13 14 15 16 1 C -0.006988 -0.014175 0.000601 0.000867 2 H 0.000916 -0.006334 -0.000001 0.000433 3 H -0.000778 0.000937 -0.000024 -0.000025 4 C -0.002508 -0.022197 0.000449 0.000523 5 H 0.000399 -0.000100 -0.000006 0.000006 6 C 0.000450 -0.013620 -0.002521 0.000311 7 H -0.000006 0.000602 0.000399 -0.000044 8 C 0.000600 0.090621 -0.007020 -0.008639 9 H -0.000001 -0.013448 0.000918 -0.002771 10 H -0.000024 -0.004603 -0.000782 0.000387 11 C 0.382179 0.570307 -0.034303 -0.038183 12 H -0.042348 -0.038180 0.004827 -0.008118 13 H 0.553308 -0.034317 -0.007942 0.004829 14 C -0.034317 5.022989 0.382188 0.376828 15 H -0.007942 0.382188 0.553300 -0.042353 16 H 0.004829 0.376828 -0.042353 0.570628 Mulliken atomic charges: 1 1 C -0.336921 2 H 0.155818 3 H 0.140255 4 C -0.079698 5 H 0.120485 6 C -0.079704 7 H 0.120479 8 C -0.336978 9 H 0.155845 10 H 0.140262 11 C -0.297488 12 H 0.145319 13 H 0.152230 14 C -0.297495 15 H 0.152269 16 H 0.145321 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040848 4 C 0.040787 6 C 0.040775 8 C -0.040871 11 C 0.000062 14 C 0.000095 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.066961 2 H -0.004452 3 H 0.002076 4 C -0.060516 5 H 0.005075 6 C -0.060684 7 H 0.005067 8 C 0.067109 9 H -0.004482 10 H 0.002058 11 C -0.008392 12 H 0.004371 13 H -0.005110 14 C -0.008337 15 H -0.005084 16 H 0.004340 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064585 2 H 0.000000 3 H 0.000000 4 C -0.055441 5 H 0.000000 6 C -0.055617 7 H 0.000000 8 C 0.064685 9 H 0.000000 10 H 0.000000 11 C -0.009131 12 H 0.000000 13 H 0.000000 14 C -0.009081 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.1957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0001 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6375 YY= -35.6286 ZZ= -36.6995 XY= 0.0035 XZ= 2.5898 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9823 YY= 2.0266 ZZ= 0.9557 XY= 0.0035 XZ= 2.5898 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6430 YYY= -0.0016 ZZZ= 0.1704 XYY= 1.1152 XXY= -0.0008 XXZ= -1.8793 XZZ= 1.1884 YZZ= 0.0001 YYZ= -1.1634 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2356 YYYY= -313.5942 ZZZZ= -102.5746 XXXY= 0.0117 XXXZ= 16.8164 YYYX= 0.0183 YYYZ= -0.0112 ZZZX= 2.7266 ZZZY= 0.0015 XXYY= -122.2970 XXZZ= -82.8206 YYZZ= -71.9607 XXYZ= -0.0041 YYXZ= 4.1447 ZZXY= -0.0003 N-N= 2.239798222375D+02 E-N=-9.900841866921D+02 KE= 2.321597574219D+02 Exact polarizability: 76.084 0.005 80.745 6.786 -0.006 50.524 Approx polarizability: 130.605 0.004 137.835 12.369 -0.013 74.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.1507 -7.2721 0.0007 0.0008 0.0010 9.5479 Low frequencies --- 19.7661 135.7223 203.7602 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -525.1504 135.6656 203.7468 Red. masses -- 8.2349 2.1660 3.9515 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.7991 0.7216 0.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 -0.11 0.09 0.06 0.05 -0.22 -0.12 0.11 2 1 -0.18 -0.03 0.14 0.10 0.13 0.02 0.00 -0.07 0.01 3 1 0.24 0.10 -0.06 0.10 0.06 0.13 -0.31 -0.13 0.15 4 6 0.01 0.07 -0.02 0.02 -0.02 0.04 -0.10 -0.05 0.06 5 1 -0.09 -0.01 0.09 0.03 -0.09 0.08 -0.20 -0.04 0.13 6 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 0.10 -0.05 -0.06 7 1 -0.09 0.01 0.09 -0.03 -0.09 -0.08 0.20 -0.04 -0.13 8 6 0.36 -0.12 -0.11 -0.09 0.06 -0.05 0.22 -0.12 -0.11 9 1 -0.18 0.03 0.14 -0.10 0.13 -0.02 0.00 -0.07 -0.01 10 1 0.24 -0.10 -0.06 -0.10 0.06 -0.13 0.31 -0.13 -0.15 11 6 -0.38 -0.10 0.12 -0.09 -0.05 -0.16 0.06 0.16 -0.12 12 1 0.09 0.05 -0.06 -0.06 -0.29 -0.35 0.04 0.02 -0.21 13 1 0.13 0.04 -0.02 -0.20 0.20 -0.29 -0.08 0.29 -0.18 14 6 -0.38 0.10 0.12 0.09 -0.05 0.16 -0.06 0.16 0.12 15 1 0.13 -0.04 -0.02 0.21 0.20 0.29 0.08 0.29 0.18 16 1 0.09 -0.05 -0.06 0.06 -0.29 0.35 -0.04 0.02 0.21 4 5 6 A A A Frequencies -- 284.4570 377.0367 404.6910 Red. masses -- 2.7210 2.5723 2.8926 Frc consts -- 0.1297 0.2154 0.2791 IR Inten -- 0.3297 0.1093 2.3308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.02 0.22 0.03 0.04 0.04 -0.02 2 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 3 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.12 0.02 0.07 4 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 5 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 6 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 7 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.15 0.02 -0.16 8 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 9 1 -0.14 -0.14 0.15 -0.01 -0.47 -0.06 -0.29 0.09 0.13 10 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 0.12 0.03 -0.07 11 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 12 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.06 13 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 0.35 -0.08 -0.09 14 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 15 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 16 1 0.01 0.00 -0.14 0.04 0.01 0.02 -0.31 -0.04 0.06 7 8 9 A A A Frequencies -- 490.5146 591.1950 624.1277 Red. masses -- 2.5098 2.0013 1.0936 Frc consts -- 0.3558 0.4121 0.2510 IR Inten -- 0.6215 0.0139 1.6068 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 2 1 0.31 -0.09 -0.14 0.07 -0.48 0.21 0.02 0.02 0.00 3 1 -0.06 -0.03 -0.09 -0.12 -0.04 -0.33 -0.02 -0.01 0.06 4 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 5 1 -0.40 -0.04 0.34 0.21 0.01 0.10 0.04 0.01 0.00 6 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 7 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 8 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 9 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 0.02 -0.02 0.00 10 1 0.06 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.06 11 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 -0.44 0.06 0.24 13 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 14 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 15 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 16 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 -0.44 -0.06 0.24 10 11 12 A A A Frequencies -- 696.8396 782.5036 815.1191 Red. masses -- 1.2074 1.5041 1.1180 Frc consts -- 0.3454 0.5426 0.4377 IR Inten -- 24.2051 0.5114 0.1680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 -0.01 0.02 2 1 -0.19 -0.11 0.14 0.30 0.13 -0.19 -0.31 -0.15 0.19 3 1 0.32 0.09 -0.28 -0.42 -0.10 0.31 -0.27 -0.04 0.06 4 6 -0.07 0.00 0.04 0.12 0.03 -0.06 -0.02 0.03 -0.01 5 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 -0.03 0.02 -0.01 6 6 -0.07 0.00 0.04 -0.12 0.03 0.06 -0.02 -0.03 -0.01 7 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 -0.03 -0.02 -0.01 8 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 0.01 0.03 9 1 -0.19 0.11 0.14 -0.30 0.13 0.19 -0.31 0.15 0.19 10 1 0.32 -0.09 -0.28 0.42 -0.10 -0.31 -0.27 0.04 0.06 11 6 0.02 0.00 -0.02 -0.04 0.01 0.01 0.02 -0.04 -0.02 12 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 0.34 0.14 -0.09 13 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 0.33 -0.05 -0.06 14 6 0.02 0.00 -0.02 0.04 0.01 -0.01 0.02 0.04 -0.02 15 1 0.02 0.00 -0.01 0.02 -0.01 -0.03 0.33 0.05 -0.06 16 1 -0.02 0.01 0.00 0.10 0.01 -0.05 0.34 -0.14 -0.09 13 14 15 A A A Frequencies -- 855.3215 910.2348 951.5547 Red. masses -- 1.0296 1.1532 1.3761 Frc consts -- 0.4438 0.5629 0.7341 IR Inten -- 0.2468 13.8112 17.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 2 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 3 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 4 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 5 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 6 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 7 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 8 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 9 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 10 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 11 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 12 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 13 1 -0.08 -0.43 0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 14 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 15 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 16 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.5108 984.5771 992.4199 Red. masses -- 1.2872 1.3181 1.1325 Frc consts -- 0.7158 0.7528 0.6572 IR Inten -- 0.1581 2.8479 1.9751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 0.04 0.01 -0.02 2 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 -0.19 -0.05 0.08 3 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 -0.14 -0.01 0.05 4 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 -0.01 5 1 -0.30 -0.07 0.16 0.25 0.04 -0.18 -0.12 0.01 0.07 6 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 0.01 7 1 -0.30 0.07 0.16 -0.25 0.04 0.18 0.12 0.00 -0.06 8 6 -0.01 0.07 0.05 -0.06 0.01 0.04 -0.03 0.01 0.02 9 1 -0.20 -0.06 0.07 0.22 -0.02 -0.07 0.18 -0.05 -0.07 10 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 0.14 -0.01 -0.05 11 6 0.00 0.00 -0.01 0.05 0.02 -0.04 0.05 0.00 0.04 12 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 0.29 -0.06 -0.16 13 1 0.11 0.04 -0.05 -0.06 -0.07 0.03 -0.53 0.00 0.11 14 6 0.00 0.00 -0.01 -0.05 0.02 0.04 -0.05 0.00 -0.04 15 1 0.10 -0.04 -0.04 0.06 -0.07 -0.03 0.53 0.00 -0.11 16 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 -0.30 -0.05 0.16 19 20 21 A A A Frequencies -- 1010.8900 1016.8030 1110.3373 Red. masses -- 1.1861 1.1254 1.6495 Frc consts -- 0.7141 0.6855 1.1981 IR Inten -- 27.8739 5.3706 1.4916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 2 1 0.45 -0.02 -0.14 0.33 0.11 -0.18 -0.18 0.25 -0.10 3 1 0.09 0.06 -0.19 -0.01 -0.03 0.08 0.15 0.05 -0.01 4 6 0.01 0.01 -0.01 -0.04 0.01 0.04 0.08 0.10 0.07 5 1 0.08 -0.07 -0.01 0.39 0.08 -0.31 -0.16 0.55 -0.04 6 6 0.01 -0.01 -0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 7 1 0.08 0.07 -0.01 -0.39 0.08 0.31 -0.16 -0.55 -0.04 8 6 -0.06 -0.02 0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 9 1 0.45 0.02 -0.13 -0.34 0.11 0.18 -0.18 -0.25 -0.10 10 1 0.09 -0.06 -0.19 0.01 -0.03 -0.08 0.15 -0.05 -0.02 11 6 -0.05 0.00 0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 12 1 0.28 0.09 -0.11 0.22 0.02 -0.10 0.08 0.04 -0.03 13 1 0.30 0.13 -0.09 -0.13 0.02 0.03 0.05 0.04 -0.02 14 6 -0.05 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 15 1 0.30 -0.13 -0.10 0.13 0.02 -0.03 0.05 -0.04 -0.02 16 1 0.28 -0.09 -0.11 -0.22 0.03 0.10 0.08 -0.04 -0.03 22 23 24 A A A Frequencies -- 1114.5985 1255.4960 1260.5181 Red. masses -- 1.5296 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4949 0.0413 0.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 2 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 3 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 4 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 5 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 6 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 7 1 -0.12 -0.32 -0.02 -0.06 -0.10 -0.05 0.09 0.26 0.15 8 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 9 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 10 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.01 12 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 13 1 0.01 0.00 0.00 0.09 0.44 -0.14 0.00 0.37 -0.10 14 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 15 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.36 -0.10 16 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.37 0.06 25 26 27 A A A Frequencies -- 1281.3852 1326.9555 1454.9547 Red. masses -- 1.4705 1.5031 1.2175 Frc consts -- 1.4226 1.5594 1.5185 IR Inten -- 0.2775 1.5200 0.8165 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 2 1 0.25 -0.27 0.14 0.19 -0.23 0.12 0.10 -0.36 0.10 3 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 0.20 -0.05 0.40 4 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.06 5 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 0.11 -0.34 0.09 6 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.06 7 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 -0.11 -0.34 -0.09 8 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 9 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 -0.10 -0.36 -0.10 10 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 11 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 13 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 -0.01 0.00 0.00 14 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 15 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 0.01 0.01 0.00 16 1 0.08 -0.12 0.00 -0.05 -0.20 0.09 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.3882 1514.2993 1567.9067 Red. masses -- 1.1082 1.6322 1.4341 Frc consts -- 1.4543 2.2051 2.0772 IR Inten -- 1.1765 6.8613 2.5616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.03 0.05 -0.04 2 1 -0.01 0.00 0.00 0.08 -0.30 0.05 0.03 -0.32 0.09 3 1 0.00 0.00 0.00 0.27 -0.05 0.41 0.10 0.02 0.25 4 6 0.00 0.00 0.00 -0.02 0.16 -0.01 0.02 -0.05 0.02 5 1 0.00 -0.01 0.00 0.15 -0.22 0.13 -0.04 0.06 -0.01 6 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 0.02 0.05 0.02 7 1 0.00 -0.01 0.00 0.15 0.22 0.13 -0.04 -0.06 -0.01 8 6 0.00 0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.05 -0.04 9 1 0.01 0.00 0.00 0.08 0.30 0.05 0.03 0.32 0.09 10 1 0.00 0.00 0.00 0.27 0.05 0.41 0.10 -0.02 0.26 11 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 0.01 12 1 0.02 -0.38 -0.31 -0.03 0.11 0.10 0.03 -0.27 -0.27 13 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 0.18 -0.27 0.20 14 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 0.01 15 1 -0.19 -0.40 -0.24 -0.09 -0.11 -0.06 0.18 0.27 0.20 16 1 -0.02 -0.38 0.31 -0.03 -0.11 0.10 0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1613.4561 1617.2875 3152.8094 Red. masses -- 2.4799 2.3661 1.0816 Frc consts -- 3.8037 3.6463 6.3344 IR Inten -- 1.3584 0.6250 4.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.06 0.10 -0.10 0.10 0.00 0.01 0.00 2 1 -0.06 0.36 -0.07 -0.06 0.39 -0.03 0.02 0.03 0.06 3 1 -0.07 -0.06 -0.21 -0.16 -0.08 -0.33 0.01 -0.19 -0.02 4 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 5 1 0.10 -0.14 0.05 0.09 -0.37 0.04 0.34 0.31 0.49 6 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 0.03 -0.03 0.04 7 1 0.10 0.15 0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 8 6 0.06 0.09 0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 9 1 -0.06 -0.36 -0.07 0.06 0.38 0.03 -0.02 0.03 -0.06 10 1 -0.07 0.07 -0.22 0.16 -0.08 0.33 -0.01 -0.19 0.02 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 -0.02 0.02 -0.03 13 1 0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 14 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 16 1 -0.04 0.21 -0.23 0.01 0.00 -0.01 0.02 0.02 0.03 34 35 36 A A A Frequencies -- 3162.3129 3163.2428 3170.5684 Red. masses -- 1.0534 1.0648 1.0617 Frc consts -- 6.2066 6.2773 6.2885 IR Inten -- 3.0351 23.3490 26.9334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 2 1 -0.04 -0.05 -0.13 -0.10 -0.12 -0.29 -0.12 -0.15 -0.35 3 1 -0.01 0.15 0.02 -0.02 0.48 0.06 -0.02 0.51 0.06 4 6 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 5 1 0.05 0.05 0.07 -0.19 -0.18 -0.28 0.09 0.08 0.12 6 6 0.01 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 7 1 -0.05 0.05 -0.07 -0.19 0.18 -0.28 -0.08 0.07 -0.12 8 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 9 1 0.04 -0.05 0.13 -0.10 0.12 -0.29 0.12 -0.15 0.35 10 1 0.01 0.15 -0.02 -0.02 -0.47 0.06 0.03 0.51 -0.06 11 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.24 -0.27 0.41 0.03 -0.04 0.06 -0.08 0.09 -0.13 13 1 -0.05 -0.18 -0.33 -0.01 -0.03 -0.05 0.02 0.07 0.12 14 6 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 15 1 0.05 -0.19 0.34 -0.01 0.03 -0.05 -0.02 0.07 -0.12 16 1 -0.24 -0.27 -0.41 0.04 0.04 0.06 0.08 0.09 0.14 37 38 39 A A A Frequencies -- 3174.5287 3177.5666 3239.3105 Red. masses -- 1.0666 1.0828 1.1144 Frc consts -- 6.3331 6.4417 6.8894 IR Inten -- 10.6801 7.4024 1.0224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 2 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 3 1 0.00 0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.01 4 6 0.01 0.01 0.01 -0.03 -0.02 -0.03 0.00 0.00 0.00 5 1 -0.10 -0.09 -0.14 0.27 0.26 0.39 0.01 0.01 0.02 6 6 0.01 -0.01 0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 7 1 -0.10 0.09 -0.14 0.27 -0.26 0.39 -0.01 0.01 -0.02 8 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 9 1 0.02 -0.02 0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 10 1 0.00 -0.01 0.00 -0.02 -0.28 0.03 0.01 0.15 -0.01 11 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 12 1 -0.24 0.27 -0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 13 1 0.05 0.20 0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 14 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 15 1 0.05 -0.20 0.35 0.01 -0.05 0.10 0.06 -0.28 0.47 16 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 40 41 42 A A A Frequencies -- 3244.9822 3247.4667 3263.6444 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9135 6.9219 7.0084 IR Inten -- 8.1986 15.8991 22.2504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 -0.01 -0.01 2 1 0.17 0.19 0.50 0.16 0.18 0.46 0.02 0.02 0.06 3 1 -0.03 0.43 0.04 -0.02 0.37 0.03 0.00 0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.04 0.06 0.03 0.03 0.05 0.00 0.00 0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 0.01 8 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 0.01 -0.01 9 1 0.17 -0.18 0.48 -0.17 0.19 -0.48 0.02 -0.02 0.06 10 1 -0.03 -0.42 0.04 0.02 0.39 -0.04 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.07 12 1 -0.01 0.02 -0.02 0.07 -0.08 0.12 0.19 -0.22 0.31 13 1 -0.01 -0.04 -0.06 0.02 0.10 0.17 0.06 0.28 0.48 14 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 0.01 -0.07 15 1 -0.01 0.04 -0.07 -0.02 0.10 -0.17 0.06 -0.28 0.47 16 1 -0.02 -0.02 -0.03 -0.07 -0.08 -0.12 0.19 0.21 0.31 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.77460 521.93914 800.24756 X 0.99977 0.00013 0.02153 Y -0.00013 1.00000 -0.00001 Z -0.02153 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16595 0.10823 Rotational constants (GHZ): 4.34067 3.45776 2.25523 1 imaginary frequencies ignored. Zero-point vibrational energy 369079.2 (Joules/Mol) 88.21205 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.19 293.15 409.27 542.47 582.26 (Kelvin) 705.74 850.60 897.98 1002.60 1125.85 1172.77 1230.62 1309.62 1369.07 1397.79 1416.59 1427.87 1454.44 1462.95 1597.53 1603.66 1806.38 1813.60 1843.63 1909.19 2093.35 2147.21 2178.74 2255.87 2321.40 2326.91 4536.18 4549.86 4551.20 4561.74 4567.43 4571.80 4660.64 4668.80 4672.37 4695.65 Zero-point correction= 0.140575 (Hartree/Particle) Thermal correction to Energy= 0.146993 Thermal correction to Enthalpy= 0.147937 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403322 Sum of electronic and thermal Energies= -234.396904 Sum of electronic and thermal Enthalpies= -234.395960 Sum of electronic and thermal Free Energies= -234.432889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.804 77.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.462 18.842 11.941 Vibration 1 0.613 1.918 2.864 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.703 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.871611D-51 -51.059677 -117.569252 Total V=0 0.398221D+14 13.600124 31.315443 Vib (Bot) 0.199907D-63 -63.699172 -146.672764 Vib (Bot) 1 0.150053D+01 0.176244 0.405817 Vib (Bot) 2 0.977230D+00 -0.010003 -0.023033 Vib (Bot) 3 0.674292D+00 -0.171152 -0.394093 Vib (Bot) 4 0.480535D+00 -0.318275 -0.732855 Vib (Bot) 5 0.438908D+00 -0.357626 -0.823464 Vib (Bot) 6 0.337873D+00 -0.471247 -1.085086 Vib (Bot) 7 0.254857D+00 -0.593703 -1.367052 Vib (V=0) 0.913333D+01 0.960629 2.211930 Vib (V=0) 1 0.208164D+01 0.318405 0.733156 Vib (V=0) 2 0.159771D+01 0.203499 0.468574 Vib (V=0) 3 0.133945D+01 0.126925 0.292256 Vib (V=0) 4 0.119348D+01 0.076815 0.176873 Vib (V=0) 5 0.116531D+01 0.066442 0.152989 Vib (V=0) 6 0.110346D+01 0.042755 0.098446 Vib (V=0) 7 0.106121D+01 0.025800 0.059406 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149175D+06 5.173698 11.912879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024650 -0.000003552 -0.000012289 2 1 0.000006552 -0.000005418 0.000025277 3 1 0.000002253 0.000003207 0.000005417 4 6 -0.000004256 0.000029740 -0.000021748 5 1 -0.000005292 -0.000002307 0.000005427 6 6 -0.000024297 -0.000010524 -0.000020536 7 1 0.000004761 0.000002541 -0.000002540 8 6 -0.000032765 -0.000007964 -0.000004561 9 1 0.000021397 -0.000008954 0.000041146 10 1 0.000004722 0.000001380 -0.000003947 11 6 -0.000013956 0.000022507 0.000002992 12 1 -0.000002296 -0.000005638 -0.000006443 13 1 -0.000001152 -0.000038002 -0.000007186 14 6 -0.000010046 0.000009637 0.000017932 15 1 0.000017279 0.000007201 -0.000006444 16 1 0.000012446 0.000006147 -0.000012496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041146 RMS 0.000015203 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 --- -0.10918 0.00148 0.00626 0.00727 0.01163 Eigenvalues --- 0.01403 0.02019 0.02021 0.02654 0.02871 Eigenvalues --- 0.03116 0.03309 0.03438 0.04079 0.05354 Eigenvalues --- 0.06009 0.06779 0.07411 0.08545 0.08759 Eigenvalues --- 0.11588 0.12944 0.14075 0.14312 0.14634 Eigenvalues --- 0.15578 0.16966 0.22537 0.25599 0.30462 Eigenvalues --- 0.40103 0.52923 0.57679 0.72395 0.78171 Eigenvalues --- 0.89112 0.91180 1.00433 1.05605 1.07331 Eigenvalues --- 1.23409 1.25926 Eigenvalue 1 is -1.09D-01 should be greater than 0.000000 Eigenvector: X14 X11 X8 X1 Z14 1 0.46949 0.46942 -0.41547 -0.41537 -0.14984 Z11 Z1 Z8 Y14 Y11 1 -0.14981 0.13915 0.13915 -0.12215 0.12150 Angle between quadratic step and forces= 66.14 degrees. Linear search not attempted -- first point. TrRot= -0.000024 0.000025 -0.000011 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.84667 0.00002 0.00000 0.00047 0.00046 -0.84622 Y1 -2.71556 0.00000 0.00000 0.00030 0.00032 -2.71524 Z1 0.92516 -0.00001 0.00000 -0.00021 -0.00022 0.92494 X2 -0.24003 0.00001 0.00000 -0.00012 -0.00014 -0.24017 Y2 -2.01907 -0.00001 0.00000 -0.00006 -0.00003 -2.01910 Z2 2.75357 0.00003 0.00000 0.00020 0.00018 2.75375 X3 -0.74825 0.00000 0.00000 0.00048 0.00048 -0.74778 Y3 -4.75721 0.00000 0.00000 0.00029 0.00031 -4.75690 Z3 0.71582 0.00001 0.00000 -0.00023 -0.00024 0.71558 X4 -2.50097 0.00000 0.00000 0.00017 0.00016 -2.50081 Y4 -1.32805 0.00003 0.00000 0.00016 0.00018 -1.32787 Z4 -0.54747 -0.00002 0.00000 -0.00023 -0.00024 -0.54771 X5 -3.53711 -0.00001 0.00000 0.00031 0.00030 -3.53681 Y5 -2.29055 0.00000 0.00000 0.00001 0.00003 -2.29053 Z5 -2.04270 0.00001 0.00000 -0.00023 -0.00024 -2.04294 X6 -2.49886 -0.00002 0.00000 -0.00020 -0.00023 -2.49910 Y6 1.33117 -0.00001 0.00000 0.00008 0.00010 1.33127 Z6 -0.54755 -0.00002 0.00000 0.00001 0.00000 -0.54756 X7 -3.53373 0.00000 0.00000 -0.00007 -0.00011 -3.53384 Y7 2.29518 0.00000 0.00000 0.00024 0.00025 2.29542 Z7 -2.04270 0.00000 0.00000 0.00002 0.00001 -2.04270 X8 -0.84227 -0.00003 0.00000 -0.00045 -0.00049 -0.84276 Y8 2.71629 -0.00001 0.00000 0.00004 0.00006 2.71635 Z8 0.92488 0.00000 0.00000 0.00040 0.00039 0.92528 X9 -0.23759 0.00002 0.00000 0.00002 -0.00001 -0.23760 Y9 2.01936 -0.00001 0.00000 -0.00015 -0.00013 2.01923 Z9 2.75372 0.00004 0.00000 0.00030 0.00029 2.75401 X10 -0.74111 0.00000 0.00000 -0.00052 -0.00057 -0.74168 Y10 4.75781 0.00000 0.00000 0.00007 0.00009 4.75790 Z10 0.71558 0.00000 0.00000 0.00056 0.00055 0.71613 X11 2.97901 -0.00001 0.00000 -0.00035 -0.00036 2.97865 Y11 -1.31132 0.00002 0.00000 -0.00019 -0.00015 -1.31147 Z11 -0.42994 0.00000 0.00000 0.00020 0.00019 -0.42975 X12 3.92122 0.00000 0.00000 -0.00027 -0.00028 3.92094 Y12 -2.33831 -0.00001 0.00000 0.00010 0.00015 -2.33817 Z12 1.07718 -0.00001 0.00000 0.00037 0.00036 1.07753 X13 2.78339 0.00000 0.00000 -0.00009 -0.00011 2.78328 Y13 -2.33623 -0.00004 0.00000 -0.00094 -0.00090 -2.33713 Z13 -2.19309 -0.00001 0.00000 0.00053 0.00052 -2.19257 X14 2.98035 -0.00001 0.00000 0.00009 0.00006 2.98041 Y14 1.30779 0.00001 0.00000 -0.00010 -0.00006 1.30773 Z14 -0.42918 0.00002 0.00000 -0.00030 -0.00031 -0.42949 X15 2.78618 0.00002 0.00000 0.00032 0.00029 2.78647 Y15 2.33431 0.00001 0.00000 -0.00033 -0.00029 2.33402 Z15 -2.19159 -0.00001 0.00000 -0.00049 -0.00051 -2.19210 X16 3.92346 0.00001 0.00000 0.00060 0.00056 3.92402 Y16 2.33276 0.00001 0.00000 0.00005 0.00009 2.33286 Z16 1.07877 -0.00001 0.00000 -0.00071 -0.00072 1.07804 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.264088D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP13|Freq|RB3LYP|6-31G(d)|C6H10|MD308|21-Mar-2011|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.4 4804,-1.437012,0.489576|H,-0.127016,-1.068447,1.457124|H,-0.395959,-2. 517408,0.378797|C,-1.323454,-0.702774,-0.289708|H,-1.871756,-1.212109, -1.080952|C,-1.322341,0.704424,-0.289753|H,-1.869969,1.214555,-1.08095 1|C,-0.445709,1.437399,0.489428|H,-0.125729,1.0686,1.457206|H,-0.39217 8,2.517723,0.378668|C,1.576426,-0.69392,-0.227514|H,2.07502,-1.237383, 0.570017|H,1.472906,-1.236278,-1.160533|C,1.577134,0.692055,-0.22711|H ,1.474381,1.235266,-1.159742|H,2.076205,1.234446,0.570858||Version=IA3 2W-G09RevB.01|State=1-A|HF=-234.5438965|RMSD=8.960e-009|RMSF=1.520e-00 5|ZeroPoint=0.1405748|Thermal=0.1469927|Dipole=0.1551207,0.0000575,0.0 025252|DipoleDeriv=0.0865375,0.0494639,0.0234022,-0.0157944,0.0896021, 0.034442,0.007991,-0.0393462,0.0247439,0.0505591,-0.0253757,-0.0464525 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