Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12448. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Al der\Final Reaction\ENDO\endo_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq am1 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=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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 -0.84619 -0.69876 -1.43602 C -0.84613 0.69848 -1.4361 C -1.30346 1.3572 -0.29699 C -2.40177 0.76151 0.51572 C -2.40174 -0.76145 0.51592 C -1.30349 -1.35731 -0.2968 H -1.15324 2.4442 -0.19177 H -0.34902 1.25419 -2.24571 H -0.34917 -1.25461 -2.24558 H -2.3527 1.14454 1.56964 H -3.37631 1.12952 0.08795 H -2.3525 -1.14419 1.56993 H -3.37632 -1.12961 0.08839 H -1.15346 -2.44434 -0.19153 C 0.27727 0.70423 1.02616 C 0.27736 -0.70427 1.02615 C 1.46709 -1.13957 0.24324 O 2.15495 0.0001 -0.21848 H -0.14234 1.34888 1.80259 H -0.14216 -1.34901 1.80255 C 1.46693 1.13966 0.24327 O 1.94937 2.21964 -0.05787 O 1.94967 -2.21948 -0.05789 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 -0.846188 -0.698756 -1.436021 2 6 0 -0.846131 0.698478 -1.436101 3 6 0 -1.303456 1.357200 -0.296985 4 6 0 -2.401772 0.761513 0.515724 5 6 0 -2.401736 -0.761450 0.515918 6 6 0 -1.303486 -1.357311 -0.296797 7 1 0 -1.153238 2.444202 -0.191768 8 1 0 -0.349021 1.254187 -2.245705 9 1 0 -0.349168 -1.254605 -2.245582 10 1 0 -2.352696 1.144542 1.569636 11 1 0 -3.376310 1.129519 0.087953 12 1 0 -2.352495 -1.144194 1.569925 13 1 0 -3.376322 -1.129611 0.088393 14 1 0 -1.153464 -2.444336 -0.191531 15 6 0 0.277272 0.704227 1.026161 16 6 0 0.277358 -0.704267 1.026148 17 6 0 1.467086 -1.139566 0.243244 18 8 0 2.154947 0.000099 -0.218476 19 1 0 -0.142343 1.348881 1.802589 20 1 0 -0.142165 -1.349013 1.802550 21 6 0 1.466933 1.139657 0.243271 22 8 0 1.949374 2.219636 -0.057867 23 8 0 1.949673 -2.219475 -0.057886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394462 1.393071 0.000000 4 C 2.891632 2.496721 1.490516 0.000000 5 C 2.496743 2.891656 2.521052 1.522963 0.000000 6 C 1.393072 2.394465 2.714511 2.521079 1.490540 7 H 3.394205 2.165694 1.102365 2.211520 3.512231 8 H 2.171807 1.100631 2.172341 3.475918 3.987856 9 H 1.100630 2.171812 3.395471 3.987823 3.475935 10 H 3.834225 3.391632 2.151837 1.122430 2.178424 11 H 3.473701 2.985020 2.120551 1.126117 2.169956 12 H 3.391620 3.834158 3.292842 2.178414 1.122430 13 H 2.985138 3.473883 3.260294 2.169957 1.126117 14 H 2.165693 3.394214 3.805955 3.512257 2.211509 15 C 3.048419 2.706437 2.162358 2.727839 3.096069 16 C 2.706410 3.048375 2.915356 3.096252 2.727846 17 C 2.892314 3.398467 3.768500 4.319306 3.896807 18 O 3.313250 3.313128 3.715971 4.677872 4.677890 19 H 3.895741 3.377492 2.399263 2.665715 3.348712 20 H 3.377399 3.895722 3.616661 3.349039 2.665767 21 C 3.398574 2.892264 2.830946 3.896678 4.319160 22 O 4.269834 3.468184 3.373704 4.624673 5.305493 23 O 3.468239 4.269713 4.840726 5.305694 4.624916 6 7 8 9 10 6 C 0.000000 7 H 3.805931 0.000000 8 H 3.395463 2.506304 0.000000 9 H 2.172334 4.306490 2.508792 0.000000 10 H 3.292975 2.496069 4.310866 4.932131 0.000000 11 H 3.260208 2.597823 3.824393 4.504778 1.800943 12 H 2.151857 4.173531 4.932055 4.310870 2.288736 13 H 2.120581 4.218143 4.505003 3.824490 2.900632 14 H 1.102365 4.888538 4.306487 2.506287 4.173717 15 C 2.915297 2.560708 3.376360 3.864421 2.721392 16 C 2.162340 3.666440 3.864313 3.376332 3.260469 17 C 2.831100 4.460799 3.901687 3.083223 4.644050 18 O 3.716108 4.113204 3.457203 3.457460 4.982564 19 H 3.616510 2.489798 4.054672 4.817530 2.231968 20 H 2.399165 4.403187 4.817449 4.054520 3.340436 21 C 3.768520 2.959120 3.083149 3.901935 4.043369 22 O 4.840738 3.113609 3.316828 4.705289 4.723600 23 O 3.373937 5.603202 4.704984 3.316874 5.698756 11 12 13 14 15 11 H 0.000000 12 H 2.900725 0.000000 13 H 2.259130 1.800937 0.000000 14 H 4.218008 2.496152 2.597683 0.000000 15 C 3.796020 3.260064 4.194177 3.666501 0.000000 16 C 4.194313 2.721278 3.796008 2.560826 1.408494 17 C 5.350826 4.043427 4.845893 2.959516 2.329847 18 O 5.653697 4.982451 5.653791 4.113584 2.360207 19 H 3.666965 3.339809 4.420408 4.403109 1.092930 20 H 4.420708 2.231955 3.666912 2.489743 2.234838 21 C 4.845743 4.643707 5.350764 4.461001 1.489231 22 O 5.438063 5.698345 6.293003 5.603401 2.503498 23 O 6.293101 4.723838 5.438329 3.114142 3.538378 16 17 18 19 20 16 C 0.000000 17 C 1.489254 0.000000 18 O 2.360204 1.408962 0.000000 19 H 2.234821 3.348758 3.343868 0.000000 20 H 1.092931 2.250554 3.343856 2.697893 0.000000 21 C 2.329816 2.279222 1.408959 2.250559 3.348735 22 O 3.538352 3.406979 2.234816 2.931687 4.535520 23 O 2.503522 1.220563 2.234823 4.535533 2.931674 21 22 23 21 C 0.000000 22 O 1.220569 0.000000 23 O 3.406978 4.439112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.846188 -0.698756 1.436021 2 6 0 0.846131 0.698478 1.436101 3 6 0 1.303456 1.357200 0.296985 4 6 0 2.401772 0.761513 -0.515724 5 6 0 2.401736 -0.761450 -0.515918 6 6 0 1.303486 -1.357311 0.296797 7 1 0 1.153238 2.444202 0.191768 8 1 0 0.349021 1.254187 2.245705 9 1 0 0.349168 -1.254605 2.245582 10 1 0 2.352696 1.144542 -1.569636 11 1 0 3.376310 1.129519 -0.087953 12 1 0 2.352495 -1.144194 -1.569925 13 1 0 3.376322 -1.129611 -0.088393 14 1 0 1.153464 -2.444336 0.191531 15 6 0 -0.277272 0.704227 -1.026161 16 6 0 -0.277358 -0.704267 -1.026147 17 6 0 -1.467086 -1.139566 -0.243244 18 8 0 -2.154947 0.000099 0.218476 19 1 0 0.142343 1.348881 -1.802588 20 1 0 0.142165 -1.349013 -1.802550 21 6 0 -1.466933 1.139657 -0.243270 22 8 0 -1.949374 2.219636 0.057867 23 8 0 -1.949673 -2.219475 0.057886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578119 0.8580754 0.6509419 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6209154641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047995667E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150364 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083418 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847288 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909894 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909898 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861279 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206906 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678889 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258661 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826735 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678887 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265273 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265259 Mulliken charges: 1 1 C -0.150349 2 C -0.150364 3 C -0.083408 4 C -0.140039 5 C -0.140039 6 C -0.083418 7 H 0.138729 8 H 0.152716 9 H 0.152712 10 H 0.090106 11 H 0.099379 12 H 0.090102 13 H 0.099379 14 H 0.138721 15 C -0.206906 16 C -0.206884 17 C 0.321111 18 O -0.258661 19 H 0.173268 20 H 0.173265 21 C 0.321113 22 O -0.265273 23 O -0.265259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002363 2 C 0.002352 3 C 0.055321 4 C 0.049446 5 C 0.049441 6 C 0.055303 15 C -0.033638 16 C -0.033619 17 C 0.321111 18 O -0.258661 21 C 0.321113 22 O -0.265273 23 O -0.265259 APT charges: 1 1 C -0.188976 2 C -0.189008 3 C -0.066448 4 C -0.041913 5 C -0.041909 6 C -0.066487 7 H 0.098170 8 H 0.147451 9 H 0.147447 10 H 0.036089 11 H 0.050502 12 H 0.036082 13 H 0.050501 14 H 0.098162 15 C -0.150760 16 C -0.150682 17 C 1.115010 18 O -0.809762 19 H 0.116794 20 H 0.116783 21 C 1.115011 22 O -0.711028 23 O -0.711030 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041529 2 C -0.041557 3 C 0.031722 4 C 0.044678 5 C 0.044674 6 C 0.031676 15 C -0.033967 16 C -0.033899 17 C 1.115010 18 O -0.809762 21 C 1.115011 22 O -0.711028 23 O -0.711030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8574 Y= -0.0004 Z= -1.9277 Tot= 6.1665 N-N= 4.686209154641D+02 E-N=-8.394453081164D+02 KE=-4.711702621313D+01 Exact polarizability: 98.593 0.001 121.593 0.852 0.000 82.627 Approx polarizability: 66.329 0.001 116.027 0.819 0.000 72.225 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 --- -806.4941 -1.2387 -0.8802 -0.3280 -0.0104 0.8392 Low frequencies --- 1.7395 62.4416 111.7492 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5127583 23.5696486 8.9851153 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 -- -806.4941 62.4416 111.7492 Red. masses -- 6.7017 4.3328 6.8011 Frc consts -- 2.5682 0.0100 0.0500 IR Inten -- 71.5376 1.5330 3.4393 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 5 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 6 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 7 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 8 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.38 0.00 0.17 9 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 10 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.06 0.00 -0.06 11 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 12 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.07 0.00 -0.06 13 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 14 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 15 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 16 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 17 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 18 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 19 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 20 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.17 21 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 22 8 0.01 0.00 0.00 0.03 0.05 -0.19 -0.20 -0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 0.05 0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.6070 166.3711 188.0388 Red. masses -- 7.1825 15.5194 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2328 0.9923 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 4 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 5 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 6 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 7 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 8 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 9 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 10 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 11 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 12 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 13 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 14 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 15 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 18 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 19 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 21 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.7896 241.4299 340.3475 Red. masses -- 4.0734 3.2215 3.0427 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6952 0.6168 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 5 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 6 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 7 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 8 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 9 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 10 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 11 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 12 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 13 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 14 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 15 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 16 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 17 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 18 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 19 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 22 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 23 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2933 447.5186 492.3849 Red. masses -- 10.8463 7.7062 2.1133 Frc consts -- 0.9835 0.9093 0.3019 IR Inten -- 18.4981 0.2206 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 2 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 3 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 4 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 5 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 6 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 7 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 8 1 -0.07 0.00 0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 9 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 10 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 11 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 12 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 13 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 14 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 15 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 16 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 17 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 18 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 19 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 20 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 21 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 22 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 23 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6609 583.2043 600.5875 Red. masses -- 6.4138 5.5390 5.4332 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8668 0.8283 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 2 6 -0.01 0.06 0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 -0.04 0.02 0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 5 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 6 6 0.04 0.02 -0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 7 1 0.03 0.02 -0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 8 1 0.05 0.02 0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 9 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 10 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 11 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 12 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 13 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 14 1 -0.03 0.02 0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 15 6 -0.19 0.13 0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 16 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 17 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 0.08 18 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 19 1 -0.32 0.33 0.11 0.12 -0.09 0.01 0.06 0.00 0.06 20 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 21 6 -0.23 -0.13 0.04 0.09 0.04 0.00 0.07 0.00 0.08 22 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 23 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8638 698.3422 732.3157 Red. masses -- 7.2717 12.1325 5.9016 Frc consts -- 1.9687 3.4861 1.8647 IR Inten -- 6.6299 1.3974 5.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 6 0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 3 6 0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 4 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 6 6 0.03 -0.11 0.02 0.00 0.02 0.00 0.03 0.01 0.02 7 1 0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 8 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 9 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 10 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 11 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 12 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 13 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 14 1 0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 15 6 0.05 0.03 0.11 -0.11 0.03 0.04 0.22 0.17 0.11 16 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 17 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 18 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 19 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 20 1 0.31 0.09 0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 21 6 -0.26 0.04 -0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 22 8 0.05 0.06 0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 23 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3498 800.3276 801.8425 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2943 0.9347 62.5527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 5 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 6 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 7 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 8 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 9 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 11 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 12 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 13 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 14 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 15 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 20 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6915 895.8479 974.0109 Red. masses -- 1.5253 1.1396 1.5957 Frc consts -- 0.6954 0.5388 0.8919 IR Inten -- 1.6591 15.7427 0.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 2 6 0.01 0.04 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 4 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 5 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 6 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 7 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 8 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 9 1 0.17 0.01 0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 10 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 11 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 -0.12 -0.03 0.14 12 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 13 1 -0.15 0.02 0.20 -0.01 0.11 0.09 0.12 -0.03 -0.14 14 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.32 0.01 0.14 15 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 17 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 19 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 0.30 0.15 0.31 20 1 0.02 0.06 0.01 -0.35 0.09 -0.31 -0.30 0.15 -0.31 21 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7686 982.9074 995.1657 Red. masses -- 1.3121 1.4262 1.8997 Frc consts -- 0.7436 0.8118 1.1085 IR Inten -- 1.7847 6.1694 0.0646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.11 -0.02 0.07 0.04 0.06 -0.08 2 6 -0.05 0.00 0.00 -0.11 -0.02 -0.07 -0.04 0.06 0.08 3 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 -0.12 0.00 4 6 0.01 0.03 -0.03 0.02 -0.01 0.01 0.00 0.04 -0.08 5 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 0.04 0.08 6 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 -0.12 0.00 7 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 0.26 -0.06 0.14 8 1 0.19 0.01 0.14 0.49 0.03 0.26 -0.10 0.08 0.02 9 1 0.19 -0.01 0.15 -0.49 0.03 -0.26 0.10 0.08 -0.02 10 1 0.05 0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 -0.08 11 1 0.07 -0.16 0.01 0.04 -0.01 -0.06 -0.11 0.13 0.14 12 1 0.05 -0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 0.08 13 1 0.07 0.16 0.01 -0.04 -0.01 0.06 0.11 0.13 -0.14 14 1 -0.38 0.05 -0.23 0.20 -0.03 0.14 -0.26 -0.06 -0.14 15 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 -0.01 -0.04 16 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 -0.01 0.04 17 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.24 -0.18 -0.27 0.22 0.11 0.22 0.33 0.15 0.31 20 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 -0.33 0.15 -0.31 21 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7421 1060.3985 1071.3707 Red. masses -- 2.1778 1.6520 1.9840 Frc consts -- 1.4383 1.0945 1.3417 IR Inten -- 1.7667 2.3210 7.1311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 5 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.02 0.00 0.04 6 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 7 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 8 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 9 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 10 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 12 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 13 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 14 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 15 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 16 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 17 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 18 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 19 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 20 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 21 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 22 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0535 1099.5282 1099.7081 Red. masses -- 1.6030 2.3234 1.7799 Frc consts -- 1.1304 1.6550 1.2683 IR Inten -- 5.1892 7.7810 13.9594 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 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 4 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 5 6 -0.03 0.03 0.02 -0.01 0.02 0.01 -0.10 -0.01 0.02 6 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 7 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 0.05 0.11 0.16 8 1 0.02 0.03 -0.01 -0.01 0.01 0.00 -0.14 -0.34 0.19 9 1 0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.14 -0.34 -0.19 10 1 -0.06 0.05 0.05 0.01 -0.03 -0.01 0.08 -0.25 -0.10 11 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 12 1 -0.06 -0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 0.10 13 1 0.05 0.19 -0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 14 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 15 6 0.11 0.03 -0.07 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 16 6 0.11 -0.03 -0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 17 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 18 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 0.06 0.00 19 1 -0.27 0.55 0.16 0.43 -0.42 -0.28 0.01 0.12 0.14 20 1 -0.27 -0.55 0.16 0.43 0.43 -0.28 -0.02 0.12 -0.14 21 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 22 8 -0.02 0.06 0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 23 8 -0.02 -0.06 0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4613 1170.7359 1182.0124 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0061 IR Inten -- 1.6749 1.5637 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 2 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 3 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 0.01 4 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 0.02 0.02 5 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 6 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 0.01 7 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 8 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 9 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 10 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 11 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 12 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 13 1 0.22 0.36 -0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 14 1 -0.05 0.03 0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 20 1 0.12 0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5371 1204.0979 1208.9340 Red. masses -- 1.4138 1.1487 3.0737 Frc consts -- 1.2026 0.9813 2.6468 IR Inten -- 1.1221 32.8938 234.2549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 4 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 5 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 6 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 7 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.18 0.00 -0.31 8 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 9 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 10 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 11 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 12 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 13 1 0.13 0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 14 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 15 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 16 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 17 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 18 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 19 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 20 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 21 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4188 1306.5246 1335.6738 Red. masses -- 1.1164 2.8465 1.3215 Frc consts -- 1.0121 2.8629 1.3891 IR Inten -- 2.6945 10.9660 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 2 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 3 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 7 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 8 1 0.02 0.04 -0.04 -0.01 -0.08 0.05 0.07 0.39 -0.22 9 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 10 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 11 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 12 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 13 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 14 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 15 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 16 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 20 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4324 1391.4776 1403.8563 Red. masses -- 1.1132 8.0439 1.4322 Frc consts -- 1.2698 9.1764 1.6630 IR Inten -- 2.6576 207.6216 10.5597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 5 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 6 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 7 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 8 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 9 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 10 1 -0.44 -0.24 -0.08 -0.17 -0.06 -0.02 0.48 0.12 0.03 11 1 -0.07 -0.25 0.41 -0.02 -0.09 0.15 0.11 0.17 -0.42 12 1 0.44 -0.24 0.08 -0.14 0.05 -0.01 0.48 -0.12 0.03 13 1 0.07 -0.25 -0.41 -0.02 0.07 0.13 0.11 -0.17 -0.42 14 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 15 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 18 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 19 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 20 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 22 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2430 1441.4078 1480.0213 Red. masses -- 2.1044 2.3168 5.6581 Frc consts -- 2.4589 2.8360 7.3023 IR Inten -- 1.5137 3.1199 98.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 2 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 3 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 4 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 5 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 6 6 0.03 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 7 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 8 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 9 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 10 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 11 1 0.05 -0.34 0.24 0.17 -0.30 -0.19 -0.13 0.16 0.09 12 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 13 1 0.05 0.34 0.24 -0.17 -0.30 0.19 -0.13 -0.16 0.09 14 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 20 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9539 1672.4752 1695.3234 Red. masses -- 4.5392 9.5410 8.4341 Frc consts -- 6.3836 15.7240 14.2821 IR Inten -- 2.7978 13.5447 18.2364 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 5 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 6 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 9 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 11 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 12 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 13 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 14 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 15 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3564 2175.7849 2985.5548 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1670 35.9184 5.7043 IR Inten -- 616.7671 199.8131 0.5081 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 13 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 21 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0725 3078.3861 3079.2759 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2919 6.3392 2.0289 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 5 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 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 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 11 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 12 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 13 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4644 3165.4319 3179.5187 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6909 10.4952 46.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 7 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 -0.02 0.16 -0.02 8 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 -0.31 0.35 0.51 9 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 0.31 0.35 -0.51 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 0.02 0.16 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8889 3220.1659 3226.9759 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8737 52.8070 86.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 9 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 0.02 -0.27 -0.42 0.50 0.27 0.42 -0.50 20 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.42 -0.50 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.825992103.243132772.50742 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85808 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.5 (Joules/Mol) 116.08855 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.78 163.45 239.37 270.55 (Kelvin) 319.11 347.36 489.68 564.42 643.88 708.43 790.84 839.10 864.11 975.29 1004.76 1053.64 1112.68 1151.49 1153.67 1265.68 1288.92 1401.38 1411.11 1414.18 1431.82 1523.29 1525.68 1541.46 1574.10 1581.97 1582.23 1676.84 1684.43 1700.65 1728.74 1732.43 1739.38 1784.68 1879.80 1921.73 2001.96 2002.02 2019.83 2026.15 2073.86 2129.42 2222.84 2406.32 2439.19 3020.50 3130.47 4295.54 4327.94 4429.11 4430.39 4552.95 4554.34 4574.61 4589.53 4633.09 4642.89 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340033D-68 -68.468479 -157.654499 Total V=0 0.421616D+17 16.624917 38.280285 Vib (Bot) 0.351624D-82 -82.453922 -189.857171 Vib (Bot) 1 0.330618D+01 0.519326 1.195793 Vib (Bot) 2 0.183209D+01 0.262948 0.605460 Vib (Bot) 3 0.180141D+01 0.255612 0.588568 Vib (Bot) 4 0.121272D+01 0.083762 0.192869 Vib (Bot) 5 0.106511D+01 0.027395 0.063080 Vib (Bot) 6 0.891182D+00 -0.050034 -0.115207 Vib (Bot) 7 0.811634D+00 -0.090640 -0.208706 Vib (Bot) 8 0.545455D+00 -0.263241 -0.606135 Vib (Bot) 9 0.456893D+00 -0.340186 -0.783306 Vib (Bot) 10 0.383967D+00 -0.415707 -0.957200 Vib (Bot) 11 0.336039D+00 -0.473610 -1.090528 Vib (Bot) 12 0.285601D+00 -0.544240 -1.253160 Vib (Bot) 13 0.260445D+00 -0.584283 -1.345362 Vib (Bot) 14 0.248473D+00 -0.604722 -1.392423 Vib (V=0) 0.435987D+03 2.639474 6.077613 Vib (V=0) 1 0.384377D+01 0.584758 1.346455 Vib (V=0) 2 0.239910D+01 0.380048 0.875092 Vib (V=0) 3 0.236951D+01 0.374658 0.862683 Vib (V=0) 4 0.181175D+01 0.258099 0.594296 Vib (V=0) 5 0.167663D+01 0.224438 0.516787 Vib (V=0) 6 0.152186D+01 0.182376 0.419936 Vib (V=0) 7 0.145328D+01 0.162350 0.373826 Vib (V=0) 8 0.123995D+01 0.093403 0.215068 Vib (V=0) 9 0.117731D+01 0.070891 0.163234 Vib (V=0) 10 0.113042D+01 0.053240 0.122590 Vib (V=0) 11 0.110243D+01 0.042351 0.097517 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015127 13.850342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002042 0.000001407 0.000007650 2 6 -0.000000420 -0.000002025 0.000004276 3 6 0.000023143 -0.000003874 -0.000006850 4 6 -0.000006610 0.000001351 0.000004847 5 6 0.000003434 -0.000006364 0.000000227 6 6 0.000001052 0.000010181 -0.000005299 7 1 -0.000005337 0.000000888 -0.000001629 8 1 -0.000001287 0.000000225 -0.000000226 9 1 -0.000000266 0.000000427 -0.000000862 10 1 -0.000000797 -0.000001821 0.000000728 11 1 -0.000001790 -0.000000317 0.000001289 12 1 0.000000398 0.000000234 0.000000319 13 1 0.000000028 0.000000616 0.000000010 14 1 0.000001204 0.000001170 0.000002231 15 6 -0.000001376 0.000001943 -0.000011308 16 6 -0.000001816 -0.000017575 -0.000015325 17 6 -0.000013479 0.000013437 0.000008394 18 8 -0.000007595 -0.000003166 0.000005077 19 1 0.000003834 -0.000000135 0.000001133 20 1 0.000005103 0.000002234 0.000004089 21 6 0.000001371 0.000006460 -0.000000049 22 8 -0.000001221 0.000003340 0.000001570 23 8 0.000000385 -0.000008634 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023143 RMS 0.000005892 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 --- -0.25796 0.00075 0.00298 0.00340 0.00466 Eigenvalues --- 0.00931 0.00995 0.01145 0.01650 0.01706 Eigenvalues --- 0.02936 0.03025 0.03834 0.03913 0.04343 Eigenvalues --- 0.04619 0.04768 0.05302 0.05523 0.05532 Eigenvalues --- 0.05631 0.06251 0.06624 0.07485 0.08463 Eigenvalues --- 0.09156 0.10033 0.11304 0.11864 0.12964 Eigenvalues --- 0.15001 0.16144 0.17487 0.19885 0.21556 Eigenvalues --- 0.22725 0.23167 0.25782 0.26000 0.26865 Eigenvalues --- 0.29100 0.33851 0.43759 0.44609 0.56155 Eigenvalues --- 0.63970 0.63981 0.70189 0.76448 0.77031 Eigenvalues --- 0.77336 0.82121 0.86385 0.94025 0.94876 Eigenvalues --- 0.95531 0.95813 1.09923 1.23559 1.35542 Eigenvalues --- 1.35967 2.24405 2.38264 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z15 Z16 X16 X15 Z3 1 0.34082 0.34082 0.33293 0.33291 -0.32537 Z6 X6 X3 Y16 Y15 1 -0.32534 -0.30843 -0.30838 0.15794 -0.15792 Angle between quadratic step and forces= 81.83 degrees. Linear search not attempted -- first point. TrRot= -0.000012 -0.000021 -0.000005 -0.000005 -0.000001 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.59906 0.00000 0.00000 0.00018 0.00015 -1.59891 Y1 -1.32046 0.00000 0.00000 0.00011 0.00011 -1.32035 Z1 -2.71369 0.00001 0.00000 -0.00001 -0.00002 -2.71370 X2 -1.59896 0.00000 0.00000 0.00002 0.00002 -1.59894 Y2 1.31993 0.00000 0.00000 0.00009 0.00009 1.32002 Z2 -2.71384 0.00000 0.00000 0.00003 0.00002 -2.71382 X3 -2.46318 0.00002 0.00000 -0.00005 -0.00003 -2.46321 Y3 2.56474 0.00000 0.00000 0.00001 0.00002 2.56475 Z3 -0.56122 -0.00001 0.00000 0.00005 0.00004 -0.56118 X4 -4.53869 -0.00001 0.00000 0.00004 0.00004 -4.53865 Y4 1.43905 0.00000 0.00000 -0.00012 -0.00010 1.43896 Z4 0.97458 0.00000 0.00000 0.00013 0.00012 0.97470 X5 -4.53862 0.00000 0.00000 0.00003 0.00000 -4.53862 Y5 -1.43893 -0.00001 0.00000 -0.00012 -0.00010 -1.43903 Z5 0.97494 0.00000 0.00000 -0.00012 -0.00012 0.97482 X6 -2.46323 0.00000 0.00000 0.00012 0.00008 -2.46315 Y6 -2.56495 0.00001 0.00000 0.00003 0.00003 -2.56491 Z6 -0.56086 -0.00001 0.00000 -0.00009 -0.00009 -0.56096 X7 -2.17930 -0.00001 0.00000 -0.00039 -0.00035 -2.17966 Y7 4.61887 0.00000 0.00000 0.00007 0.00007 4.61894 Z7 -0.36239 0.00000 0.00000 -0.00004 -0.00005 -0.36243 X8 -0.65955 0.00000 0.00000 -0.00005 -0.00004 -0.65959 Y8 2.37007 0.00000 0.00000 0.00018 0.00017 2.37024 Z8 -4.24377 0.00000 0.00000 0.00005 0.00004 -4.24373 X9 -0.65983 0.00000 0.00000 0.00032 0.00029 -0.65954 Y9 -2.37086 0.00000 0.00000 0.00020 0.00018 -2.37068 Z9 -4.24353 0.00000 0.00000 0.00002 0.00001 -4.24352 X10 -4.44595 0.00000 0.00000 0.00025 0.00025 -4.44570 Y10 2.16287 0.00000 0.00000 -0.00032 -0.00030 2.16257 Z10 2.96618 0.00000 0.00000 0.00019 0.00018 2.96637 X11 -6.38030 0.00000 0.00000 -0.00006 -0.00005 -6.38035 Y11 2.13448 0.00000 0.00000 -0.00005 -0.00001 2.13447 Z11 0.16621 0.00000 0.00000 0.00040 0.00040 0.16660 X12 -4.44557 0.00000 0.00000 -0.00004 -0.00008 -4.44565 Y12 -2.16221 0.00000 0.00000 -0.00028 -0.00026 -2.16248 Z12 2.96673 0.00000 0.00000 -0.00017 -0.00018 2.96655 X13 -6.38032 0.00000 0.00000 0.00006 0.00002 -6.38030 Y13 -2.13466 0.00000 0.00000 -0.00005 -0.00001 -2.13466 Z13 0.16704 0.00000 0.00000 -0.00024 -0.00025 0.16679 X14 -2.17973 0.00000 0.00000 0.00023 0.00017 -2.17956 Y14 -4.61913 0.00000 0.00000 0.00004 0.00004 -4.61908 Z14 -0.36194 0.00000 0.00000 -0.00009 -0.00010 -0.36204 X15 0.52397 0.00000 0.00000 0.00000 0.00000 0.52397 Y15 1.33080 0.00000 0.00000 0.00014 0.00012 1.33091 Z15 1.93916 -0.00001 0.00000 -0.00009 -0.00010 1.93906 X16 0.52413 0.00000 0.00000 -0.00010 -0.00013 0.52400 Y16 -1.33087 -0.00002 0.00000 0.00010 0.00008 -1.33079 Z16 1.93914 -0.00002 0.00000 0.00005 0.00004 1.93918 X17 2.77239 -0.00001 0.00000 -0.00017 -0.00020 2.77219 Y17 -2.15347 0.00001 0.00000 -0.00003 -0.00007 -2.15354 Z17 0.45966 0.00001 0.00000 0.00011 0.00010 0.45977 X18 4.07226 -0.00001 0.00000 -0.00010 -0.00011 4.07215 Y18 0.00019 0.00000 0.00000 -0.00013 -0.00019 0.00000 Z18 -0.41286 0.00001 0.00000 -0.00004 -0.00004 -0.41290 X19 -0.26899 0.00000 0.00000 0.00018 0.00019 -0.26880 Y19 2.54901 0.00000 0.00000 0.00024 0.00022 2.54924 Z19 3.40640 0.00000 0.00000 -0.00008 -0.00008 3.40632 X20 -0.26865 0.00001 0.00000 -0.00005 -0.00009 -0.26874 Y20 -2.54926 0.00000 0.00000 0.00028 0.00026 -2.54901 Z20 3.40633 0.00000 0.00000 0.00021 0.00021 3.40653 X21 2.77210 0.00000 0.00000 0.00003 0.00004 2.77214 Y21 2.15364 0.00001 0.00000 -0.00001 -0.00006 2.15358 Z21 0.45971 0.00000 0.00000 -0.00013 -0.00013 0.45958 X22 3.68378 0.00000 0.00000 0.00011 0.00014 3.68392 Y22 4.19450 0.00000 0.00000 -0.00006 -0.00012 4.19438 Z22 -0.10935 0.00000 0.00000 -0.00020 -0.00020 -0.10955 X23 3.68435 0.00000 0.00000 -0.00028 -0.00033 3.68402 Y23 -4.19420 -0.00001 0.00000 -0.00011 -0.00017 -4.19437 Z23 -0.10939 0.00000 0.00000 0.00020 0.00020 -0.10919 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-5.952876D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 14:54:45 2015.