Entering Link 1 = C:\G03W\l1.exe PID= 3816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab\New folder (2)\exo_endo\exo_freq_TS_after_pdt_opt.chk ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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 1.47966 1.16263 -0.20508 O 2.05441 0.00023 0.40842 C 1.48 -1.16242 -0.20503 C 0.41436 -0.70368 -1.11746 C 0.41414 0.70356 -1.11756 H 0.11286 -1.33382 -1.93892 H 0.11267 1.33337 -1.93928 O 1.86392 2.28807 0.07883 O 1.86472 -2.2877 0.07888 C -1.40615 1.371 0.10133 C -1.40573 -1.37136 0.1023 H -1.27331 -2.44486 -0.00453 H -1.27429 2.44454 -0.00625 C -2.33663 0.70173 -0.69905 C -2.33641 -0.70293 -0.69858 C -1.02574 0.78181 1.44909 C -1.02518 -0.78106 1.44954 H -0.06784 -1.18114 1.79489 H -1.77183 -1.14001 2.17138 H -0.06884 1.18278 1.79462 H -1.77299 1.14065 2.17036 H -2.88762 1.24106 -1.46449 H -2.88718 -1.24298 -1.46366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479655 1.162634 -0.205076 2 8 0 2.054406 0.000230 0.408421 3 6 0 1.480004 -1.162424 -0.205031 4 6 0 0.414356 -0.703683 -1.117462 5 6 0 0.414143 0.703555 -1.117563 6 1 0 0.112864 -1.333820 -1.938920 7 1 0 0.112670 1.333366 -1.939279 8 8 0 1.863921 2.288070 0.078825 9 8 0 1.864720 -2.287704 0.078877 10 6 0 -1.406149 1.371003 0.101328 11 6 0 -1.405725 -1.371362 0.102299 12 1 0 -1.273310 -2.444858 -0.004533 13 1 0 -1.274286 2.444535 -0.006248 14 6 0 -2.336633 0.701729 -0.699054 15 6 0 -2.336407 -0.702932 -0.698582 16 6 0 -1.025738 0.781814 1.449085 17 6 0 -1.025177 -0.781061 1.449539 18 1 0 -0.067835 -1.181143 1.794894 19 1 0 -1.771830 -1.140008 2.171378 20 1 0 -0.068835 1.182782 1.794621 21 1 0 -1.772992 1.140649 2.170356 22 1 0 -2.887616 1.241055 -1.464489 23 1 0 -2.887182 -1.242978 -1.463658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434538 0.000000 3 C 2.325058 1.434582 0.000000 4 C 2.334620 2.348101 1.476001 0.000000 5 C 1.476043 2.348139 2.334663 1.407238 0.000000 6 H 3.332659 3.325550 2.214683 1.078315 2.217272 7 H 2.214782 3.325550 3.332595 2.217198 1.078316 8 O 1.222647 2.319295 3.483371 3.533119 2.458432 9 O 3.483351 2.319315 1.222647 2.458436 3.533168 10 C 2.909496 3.734805 3.852530 3.017285 2.290119 11 C 3.852406 3.734633 2.909560 2.290482 3.017493 12 H 4.542360 4.150022 3.043941 2.668055 3.741502 13 H 3.044174 4.150514 4.542662 3.741335 2.667738 14 C 3.875629 4.582557 4.276195 3.117401 2.782431 15 C 4.276238 4.582481 3.875528 2.782473 3.117575 16 C 3.026263 3.343821 3.576997 3.296625 2.943988 17 C 3.576295 3.343378 3.026379 2.944102 3.296322 18 H 3.447883 2.796758 2.529003 2.990367 3.502398 19 H 4.639165 4.364429 4.027685 3.973192 4.358249 20 H 2.529232 2.797880 3.449276 3.503206 2.990609 21 H 4.027763 4.365083 4.639891 4.358417 3.973037 22 H 4.545913 5.428722 5.141892 3.847785 3.363165 23 H 5.142010 5.428585 4.545651 3.363160 3.848054 6 7 8 9 10 6 H 0.000000 7 H 2.667186 0.000000 8 O 4.500620 2.837443 0.000000 9 O 2.837322 4.500531 4.575774 0.000000 10 C 3.712961 2.544072 3.396303 4.907670 0.000000 11 C 2.544425 3.713370 4.907400 3.396475 2.742365 12 H 2.626354 4.465329 5.678888 3.143070 3.819640 13 H 4.464905 2.625824 3.143257 5.679321 1.086937 14 C 3.417713 2.817128 4.556998 5.214715 1.397977 15 C 2.816982 3.418160 5.214711 4.556908 2.409656 16 C 4.153420 3.616793 3.535046 4.433301 1.519311 17 C 3.616951 4.153262 4.432303 3.535561 2.567916 18 H 3.741300 4.505484 4.325738 2.811398 3.342559 19 H 4.525946 5.154262 5.417489 4.349743 3.274753 20 H 4.506177 3.741341 2.810901 4.327434 2.165889 21 H 5.154183 4.525700 4.349507 5.418564 2.113886 22 H 3.982204 3.039023 5.104426 6.117092 2.159494 23 H 3.038816 3.982823 6.117233 5.104061 3.387556 11 12 13 14 15 11 C 0.000000 12 H 1.086895 0.000000 13 H 3.819703 4.889393 0.000000 14 C 2.409660 3.393232 2.155443 0.000000 15 C 1.397991 2.155501 3.393225 1.404661 0.000000 16 C 2.567954 3.547634 2.223603 2.517809 2.921438 17 C 1.519318 2.223537 3.547653 2.921478 2.517906 18 H 2.165874 2.507605 4.224355 3.861661 3.404780 19 H 2.113917 2.585681 4.223571 3.456932 2.957440 20 H 3.342885 4.224629 2.507641 3.404811 3.861847 21 H 3.274438 4.223232 2.585813 2.957001 3.456448 22 H 3.387558 4.280585 2.485491 1.086437 2.160910 23 H 2.159495 2.485587 4.280564 2.160928 1.086436 16 17 18 19 20 16 C 0.000000 17 C 1.562875 0.000000 18 H 2.211416 1.093544 0.000000 19 H 2.184436 1.098811 1.745575 0.000000 20 H 1.093542 2.211414 2.363925 2.904736 0.000000 21 H 1.098810 2.184439 2.905039 2.280658 1.745595 22 H 3.488037 4.006144 4.943863 4.487089 4.309376 23 H 4.006099 3.488144 4.309374 3.803696 4.944064 21 22 23 21 H 0.000000 22 H 3.803231 0.000000 23 H 4.486553 2.484033 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479655 1.162634 -0.205076 2 8 0 2.054406 0.000230 0.408421 3 6 0 1.480004 -1.162424 -0.205031 4 6 0 0.414356 -0.703683 -1.117462 5 6 0 0.414143 0.703555 -1.117563 6 1 0 0.112864 -1.333820 -1.938920 7 1 0 0.112670 1.333366 -1.939279 8 8 0 1.863921 2.288070 0.078825 9 8 0 1.864720 -2.287704 0.078877 10 6 0 -1.406149 1.371003 0.101328 11 6 0 -1.405725 -1.371362 0.102299 12 1 0 -1.273310 -2.444858 -0.004533 13 1 0 -1.274286 2.444535 -0.006248 14 6 0 -2.336633 0.701729 -0.699054 15 6 0 -2.336407 -0.702932 -0.698582 16 6 0 -1.025738 0.781814 1.449085 17 6 0 -1.025177 -0.781061 1.449539 18 1 0 -0.067835 -1.181143 1.794894 19 1 0 -1.771830 -1.140008 2.171378 20 1 0 -0.068835 1.182782 1.794621 21 1 0 -1.772992 1.140649 2.170356 22 1 0 -2.887616 1.241055 -1.464489 23 1 0 -2.887182 -1.242978 -1.463658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707404 0.8582258 0.6543719 Standard basis: 6-31G (6D, 7F) There are 137 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. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6765375607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (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) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490981506 A.U. after 16 cycles Convg = 0.5270D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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 doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 72 IRICut= 72 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 72 degrees of freedom in the 1st order CPHF. 69 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 69 vectors were produced by pass 1. 69 vectors were produced by pass 2. 69 vectors were produced by pass 3. 69 vectors were produced by pass 4. 46 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 400 with in-core refinement. Isotropic polarizability for W= 0.000000 111.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20423 -19.16340 -19.16337 -10.33961 -10.33954 Alpha occ. eigenvalues -- -10.23486 -10.23478 -10.23217 -10.23176 -10.21411 Alpha occ. eigenvalues -- -10.21369 -10.20873 -10.20865 -1.13000 -1.08106 Alpha occ. eigenvalues -- -1.03808 -0.87864 -0.82768 -0.77622 -0.77532 Alpha occ. eigenvalues -- -0.69943 -0.64579 -0.62924 -0.61785 -0.57807 Alpha occ. eigenvalues -- -0.54162 -0.51077 -0.50939 -0.49548 -0.46429 Alpha occ. eigenvalues -- -0.45792 -0.44940 -0.44382 -0.44362 -0.43401 Alpha occ. eigenvalues -- -0.42464 -0.41562 -0.38925 -0.37581 -0.37432 Alpha occ. eigenvalues -- -0.36053 -0.34924 -0.31860 -0.30470 -0.27988 Alpha occ. eigenvalues -- -0.26882 -0.24742 Alpha virt. eigenvalues -- -0.09163 -0.05755 0.02477 0.02658 0.06705 Alpha virt. eigenvalues -- 0.08652 0.09515 0.10988 0.11371 0.11663 Alpha virt. eigenvalues -- 0.14184 0.14640 0.16175 0.16468 0.16812 Alpha virt. eigenvalues -- 0.18437 0.20735 0.20829 0.21953 0.22728 Alpha virt. eigenvalues -- 0.26525 0.27528 0.30552 0.32030 0.38127 Alpha virt. eigenvalues -- 0.39187 0.40818 0.44212 0.47897 0.49424 Alpha virt. eigenvalues -- 0.50140 0.53387 0.54326 0.55343 0.56672 Alpha virt. eigenvalues -- 0.58433 0.59484 0.60024 0.61311 0.61981 Alpha virt. eigenvalues -- 0.64044 0.64574 0.65057 0.65822 0.69299 Alpha virt. eigenvalues -- 0.71118 0.71128 0.73846 0.77308 0.79642 Alpha virt. eigenvalues -- 0.80359 0.81814 0.81827 0.83013 0.84416 Alpha virt. eigenvalues -- 0.85638 0.87134 0.87252 0.88383 0.88976 Alpha virt. eigenvalues -- 0.92269 0.93039 0.93080 0.96063 0.97367 Alpha virt. eigenvalues -- 0.98374 1.00636 1.03531 1.04711 1.06495 Alpha virt. eigenvalues -- 1.08224 1.09254 1.10615 1.14626 1.16510 Alpha virt. eigenvalues -- 1.19766 1.24578 1.27080 1.27696 1.32791 Alpha virt. eigenvalues -- 1.35738 1.39805 1.48560 1.55900 1.58167 Alpha virt. eigenvalues -- 1.84780 1.85098 2.00571 2.10883 2.34178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749978 0.099313 -0.018095 -0.000334 0.164980 0.003595 2 O 0.099313 8.689273 0.099256 -0.128103 -0.128125 0.002947 3 C -0.018095 0.099256 4.749995 0.165024 -0.000332 -0.028326 4 C -0.000334 -0.128103 0.165024 5.640970 0.222218 0.365068 5 C 0.164980 -0.128125 -0.000332 0.222218 5.641051 -0.026851 6 H 0.003595 0.002947 -0.028326 0.365068 -0.026851 0.522621 7 H -0.028322 0.002946 0.003594 -0.026859 0.365087 -0.001680 8 O 0.533055 -0.074168 0.000950 0.003616 -0.086388 -0.000031 9 O 0.000949 -0.074164 0.533103 -0.086381 0.003615 0.000260 10 C -0.001632 -0.001175 -0.000201 -0.018269 0.099748 0.000664 11 C -0.000201 -0.001177 -0.001622 0.099722 -0.018260 -0.007864 12 H -0.000044 0.000063 0.000849 -0.013792 0.001464 -0.000793 13 H 0.000848 0.000063 -0.000044 0.001466 -0.013799 -0.000029 14 C -0.000559 -0.000029 0.000936 -0.032081 -0.007088 -0.000208 15 C 0.000936 -0.000029 -0.000563 -0.007064 -0.032072 -0.005149 16 C -0.006857 0.001349 0.000894 -0.010812 -0.004307 0.000110 17 C 0.000892 0.001347 -0.006855 -0.004297 -0.010808 0.000773 18 H -0.000148 -0.000043 0.006607 -0.009039 0.001255 0.000119 19 H -0.000042 0.000039 0.000134 0.001956 0.000061 -0.000027 20 H 0.006611 -0.000054 -0.000147 0.001253 -0.009031 -0.000020 21 H 0.000134 0.000039 -0.000042 0.000061 0.001957 0.000004 22 H -0.000030 0.000000 0.000007 -0.000105 0.000785 0.000009 23 H 0.000007 0.000000 -0.000030 0.000784 -0.000105 0.000645 7 8 9 10 11 12 1 C -0.028322 0.533055 0.000949 -0.001632 -0.000201 -0.000044 2 O 0.002946 -0.074168 -0.074164 -0.001175 -0.001177 0.000063 3 C 0.003594 0.000950 0.533103 -0.000201 -0.001622 0.000849 4 C -0.026859 0.003616 -0.086381 -0.018269 0.099722 -0.013792 5 C 0.365087 -0.086388 0.003615 0.099748 -0.018260 0.001464 6 H -0.001680 -0.000031 0.000260 0.000664 -0.007864 -0.000793 7 H 0.522613 0.000258 -0.000030 -0.007874 0.000664 -0.000029 8 O 0.000258 8.012525 -0.000015 -0.000895 0.000010 0.000000 9 O -0.000030 -0.000015 8.012463 0.000010 -0.000899 0.002438 10 C -0.007874 -0.000895 0.000010 5.037852 -0.015704 0.000156 11 C 0.000664 0.000010 -0.000899 -0.015704 5.037774 0.364548 12 H -0.000029 0.000000 0.002438 0.000156 0.364548 0.566156 13 H -0.000795 0.002436 0.000000 0.364554 0.000156 -0.000007 14 C -0.005157 0.000097 0.000008 0.508622 -0.056572 0.006879 15 C -0.000207 0.000008 0.000096 -0.056579 0.508665 -0.038011 16 C 0.000773 -0.003522 0.000036 0.348458 -0.042392 0.004970 17 C 0.000110 0.000036 -0.003515 -0.042387 0.348446 -0.043510 18 H -0.000020 -0.000014 0.004050 0.001840 -0.032905 -0.000991 19 H 0.000004 -0.000001 -0.000039 0.002720 -0.045464 -0.001135 20 H 0.000119 0.004062 -0.000014 -0.032899 0.001844 -0.000120 21 H -0.000028 -0.000039 -0.000001 -0.045475 0.002716 -0.000102 22 H 0.000644 -0.000001 0.000000 -0.042166 0.004768 -0.000122 23 H 0.000009 0.000000 -0.000002 0.004768 -0.042163 -0.005835 13 14 15 16 17 18 1 C 0.000848 -0.000559 0.000936 -0.006857 0.000892 -0.000148 2 O 0.000063 -0.000029 -0.000029 0.001349 0.001347 -0.000043 3 C -0.000044 0.000936 -0.000563 0.000894 -0.006855 0.006607 4 C 0.001466 -0.032081 -0.007064 -0.010812 -0.004297 -0.009039 5 C -0.013799 -0.007088 -0.032072 -0.004307 -0.010808 0.001255 6 H -0.000029 -0.000208 -0.005149 0.000110 0.000773 0.000119 7 H -0.000795 -0.005157 -0.000207 0.000773 0.000110 -0.000020 8 O 0.002436 0.000097 0.000008 -0.003522 0.000036 -0.000014 9 O 0.000000 0.000008 0.000096 0.000036 -0.003515 0.004050 10 C 0.364554 0.508622 -0.056579 0.348458 -0.042387 0.001840 11 C 0.000156 -0.056572 0.508665 -0.042392 0.348446 -0.032905 12 H -0.000007 0.006879 -0.038011 0.004970 -0.043510 -0.000991 13 H 0.566186 -0.038022 0.006880 -0.043506 0.004971 -0.000121 14 C -0.038022 4.975008 0.489128 -0.045686 -0.026039 0.000552 15 C 0.006880 0.489128 4.974914 -0.026029 -0.045678 0.004333 16 C -0.043506 -0.045686 -0.026029 5.170301 0.277796 -0.028250 17 C 0.004971 -0.026039 -0.045678 0.277796 5.170356 0.362888 18 H -0.000121 0.000552 0.004333 -0.028250 0.362888 0.549420 19 H -0.000102 0.001339 -0.005522 -0.036462 0.383010 -0.035733 20 H -0.000993 0.004336 0.000551 0.362887 -0.028250 -0.008283 21 H -0.001133 -0.005530 0.001341 0.383025 -0.036465 0.003667 22 H -0.005837 0.369443 -0.040740 0.004594 -0.000044 0.000010 23 H -0.000122 -0.040741 0.369440 -0.000044 0.004594 -0.000150 19 20 21 22 23 1 C -0.000042 0.006611 0.000134 -0.000030 0.000007 2 O 0.000039 -0.000054 0.000039 0.000000 0.000000 3 C 0.000134 -0.000147 -0.000042 0.000007 -0.000030 4 C 0.001956 0.001253 0.000061 -0.000105 0.000784 5 C 0.000061 -0.009031 0.001957 0.000785 -0.000105 6 H -0.000027 -0.000020 0.000004 0.000009 0.000645 7 H 0.000004 0.000119 -0.000028 0.000644 0.000009 8 O -0.000001 0.004062 -0.000039 -0.000001 0.000000 9 O -0.000039 -0.000014 -0.000001 0.000000 -0.000002 10 C 0.002720 -0.032899 -0.045475 -0.042166 0.004768 11 C -0.045464 0.001844 0.002716 0.004768 -0.042163 12 H -0.001135 -0.000120 -0.000102 -0.000122 -0.005835 13 H -0.000102 -0.000993 -0.001133 -0.005837 -0.000122 14 C 0.001339 0.004336 -0.005530 0.369443 -0.040741 15 C -0.005522 0.000551 0.001341 -0.040740 0.369440 16 C -0.036462 0.362887 0.383025 0.004594 -0.000044 17 C 0.383010 -0.028250 -0.036465 -0.000044 0.004594 18 H -0.035733 -0.008283 0.003667 0.000010 -0.000150 19 H 0.579126 0.003664 -0.011900 -0.000007 -0.000031 20 H 0.003664 0.549420 -0.035734 -0.000150 0.000010 21 H -0.011900 -0.035734 0.579137 -0.000031 -0.000007 22 H -0.000007 -0.000150 -0.000031 0.574120 -0.005611 23 H -0.000031 0.000010 -0.000007 -0.005611 0.574117 Mulliken atomic charges: 1 1 C 0.494966 2 O -0.489569 3 C 0.494908 4 C -0.165000 5 C -0.165056 6 H 0.174166 7 H 0.174182 8 O -0.391978 9 O -0.391968 10 C -0.104135 11 C -0.104092 12 H 0.156967 13 H 0.156950 14 C -0.098635 15 C -0.098649 16 C -0.307327 17 C -0.307369 18 H 0.180956 19 H 0.164410 20 H 0.180939 21 H 0.164404 22 H 0.140464 23 H 0.140466 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.494966 2 O -0.489569 3 C 0.494908 4 C 0.009167 5 C 0.009126 6 H 0.000000 7 H 0.000000 8 O -0.391978 9 O -0.391968 10 C 0.052814 11 C 0.052875 12 H 0.000000 13 H 0.000000 14 C 0.041829 15 C 0.041818 16 C 0.038016 17 C 0.037996 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.055345 2 O -0.739341 3 C 1.055520 4 C -0.145185 5 C -0.144921 6 H 0.031533 7 H 0.031515 8 O -0.670371 9 O -0.670433 10 C 0.062486 11 C 0.062571 12 H 0.010260 13 H 0.010239 14 C -0.071441 15 C -0.071435 16 C 0.033630 17 C 0.033542 18 H 0.024141 19 H -0.001609 20 H 0.024115 21 H -0.001634 22 H 0.040735 23 H 0.040736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.055345 2 O -0.739341 3 C 1.055520 4 C -0.113652 5 C -0.113405 6 H 0.000000 7 H 0.000000 8 O -0.670371 9 O -0.670433 10 C 0.072726 11 C 0.072832 12 H 0.000000 13 H 0.000000 14 C -0.030706 15 C -0.030698 16 C 0.056111 17 C 0.056074 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1915.9955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0772 Y= -0.0008 Z= -1.9860 Tot= 6.3934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8579 YY= -83.7657 ZZ= -68.8572 XY= 0.0014 XZ= -2.5694 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0309 YY= -4.9388 ZZ= 9.9697 XY= 0.0014 XZ= -2.5694 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6371 YYY= -0.0134 ZZZ= 1.0175 XYY= -32.0255 XXY= 0.0097 XXZ= -13.1029 XZZ= -1.4729 YZZ= 0.0011 YYZ= -4.9121 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.5652 YYYY= -888.9894 ZZZZ= -411.5609 XXXY= 0.0227 XXXZ= 5.4790 YYYX= 0.0025 YYYZ= -0.0023 ZZZX= 3.8197 ZZZY= -0.0050 XXYY= -387.7150 XXZZ= -256.6922 YYZZ= -192.7507 XXYZ= 0.0059 YYXZ= -0.6050 ZZXY= -0.0011 N-N= 8.096765375607D+02 E-N=-3.047652139219D+03 KE= 6.090164396658D+02 Exact polarizability: 125.628 -0.005 125.308 4.693 -0.004 84.470 Approx polarizability: 224.734 -0.021 254.450 10.896 -0.018 126.042 Full mass-weighted force constant matrix: Low frequencies --- -448.2677 -13.5424 -10.8373 -0.0004 -0.0003 0.0005 Low frequencies --- 5.1779 49.3573 109.1280 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.0050598 21.1383428 8.0513753 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 -- -448.2677 49.2042 109.1246 Red. masses -- 7.7368 4.5721 5.7039 Frc consts -- 0.9160 0.0065 0.0400 IR Inten -- 6.2353 0.6363 0.0207 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 -0.01 -0.05 0.09 -0.07 -0.02 0.05 2 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.03 0.00 3 6 0.04 0.01 -0.02 0.01 -0.05 -0.09 0.07 -0.02 -0.05 4 6 0.29 0.08 -0.24 -0.01 0.02 -0.03 0.06 -0.07 -0.02 5 6 0.29 -0.08 -0.24 0.01 0.02 0.03 -0.06 -0.07 0.02 6 1 -0.11 -0.06 0.03 -0.06 0.06 -0.04 -0.03 -0.10 0.04 7 1 -0.11 0.06 0.03 0.06 0.06 0.04 0.03 -0.10 -0.04 8 8 -0.02 0.00 0.01 -0.02 -0.07 0.19 -0.21 0.02 0.10 9 8 -0.02 0.00 0.01 0.02 -0.07 -0.19 0.21 0.02 -0.10 10 6 -0.33 0.09 0.18 -0.10 0.04 -0.11 0.27 -0.03 -0.13 11 6 -0.33 -0.09 0.18 0.10 0.04 0.11 -0.27 -0.03 0.13 12 1 -0.18 -0.06 0.11 0.17 0.04 0.21 -0.39 -0.05 0.15 13 1 -0.18 0.07 0.11 -0.17 0.04 -0.21 0.39 -0.05 -0.15 14 6 0.02 0.06 0.03 -0.04 -0.09 -0.07 0.12 0.07 -0.06 15 6 0.02 -0.06 0.03 0.04 -0.09 0.07 -0.12 0.07 0.06 16 6 -0.02 0.00 0.02 -0.10 0.19 -0.05 0.07 0.00 -0.05 17 6 -0.02 0.00 0.02 0.10 0.19 0.05 -0.07 0.00 0.05 18 1 0.03 -0.01 -0.11 0.17 0.34 0.03 -0.07 -0.07 -0.04 19 1 0.11 0.03 0.17 0.18 0.15 0.11 -0.02 0.12 0.16 20 1 0.03 0.01 -0.11 -0.17 0.34 -0.03 0.07 -0.07 0.04 21 1 0.11 -0.03 0.17 -0.18 0.15 -0.11 0.02 0.12 -0.16 22 1 0.21 -0.02 -0.16 -0.07 -0.20 -0.12 0.21 0.11 -0.10 23 1 0.21 0.02 -0.16 0.07 -0.20 0.12 -0.21 0.11 0.10 4 5 6 A A A Frequencies -- 137.6960 156.6480 178.8596 Red. masses -- 8.0167 7.0227 14.0004 Frc consts -- 0.0896 0.1015 0.2639 IR Inten -- 6.2059 0.2313 0.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.02 0.09 0.08 0.07 0.11 0.01 -0.05 2 8 0.14 0.00 0.00 0.00 0.05 0.00 0.58 0.00 -0.52 3 6 0.11 0.01 0.02 -0.09 0.08 -0.07 0.11 -0.01 -0.05 4 6 -0.04 0.00 0.18 0.06 0.19 -0.11 -0.01 0.00 0.08 5 6 -0.04 0.00 0.18 -0.06 0.19 0.11 -0.01 0.00 0.08 6 1 -0.05 0.02 0.17 -0.09 0.24 -0.08 -0.09 -0.01 0.12 7 1 -0.05 -0.02 0.17 0.09 0.24 0.08 -0.09 0.01 0.12 8 8 0.29 -0.02 -0.18 0.24 0.05 -0.01 -0.17 0.03 0.26 9 8 0.29 0.02 -0.18 -0.24 0.05 0.01 -0.18 -0.03 0.26 10 6 -0.16 0.00 0.03 0.16 -0.15 -0.16 -0.06 0.00 -0.01 11 6 -0.16 0.00 0.03 -0.16 -0.15 0.16 -0.06 0.00 -0.01 12 1 -0.17 -0.01 0.05 -0.11 -0.14 0.17 -0.05 0.01 0.00 13 1 -0.17 0.01 0.05 0.11 -0.14 -0.17 -0.05 -0.01 0.00 14 6 -0.08 0.00 -0.05 0.06 -0.15 -0.07 -0.05 0.00 -0.03 15 6 -0.08 0.00 -0.05 -0.06 -0.15 0.07 -0.05 0.00 -0.03 16 6 -0.25 0.00 0.05 0.00 -0.07 -0.06 -0.11 0.00 0.00 17 6 -0.25 0.00 0.05 0.00 -0.07 0.06 -0.11 0.00 0.00 18 1 -0.26 0.01 0.10 0.05 -0.05 -0.04 -0.11 -0.01 0.01 19 1 -0.28 0.00 0.01 0.11 -0.02 0.20 -0.12 0.00 -0.01 20 1 -0.26 -0.01 0.10 -0.05 -0.05 0.04 -0.11 0.01 0.01 21 1 -0.28 0.00 0.01 -0.11 -0.02 -0.20 -0.12 0.00 -0.01 22 1 -0.02 0.00 -0.10 0.09 -0.18 -0.12 -0.04 0.00 -0.04 23 1 -0.02 0.00 -0.10 -0.09 -0.18 0.12 -0.04 0.00 -0.04 7 8 9 A A A Frequencies -- 228.6881 241.9275 368.9244 Red. masses -- 1.8683 3.7728 3.2923 Frc consts -- 0.0576 0.1301 0.2640 IR Inten -- 0.0001 2.3118 4.5019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.00 0.05 -0.03 0.00 0.06 2 8 0.00 0.00 0.00 0.03 0.00 0.05 0.06 0.00 0.03 3 6 0.01 -0.01 0.00 0.04 0.00 0.05 -0.03 0.00 0.06 4 6 0.02 -0.02 -0.01 0.03 0.00 0.02 -0.08 0.01 0.15 5 6 -0.02 -0.02 0.01 0.03 0.00 0.02 -0.08 -0.01 0.14 6 1 0.02 -0.02 -0.02 0.06 0.01 0.01 -0.09 0.00 0.16 7 1 -0.02 -0.02 0.02 0.06 -0.01 0.01 -0.09 0.00 0.16 8 8 0.00 0.00 -0.05 0.07 -0.02 0.06 -0.06 0.04 -0.07 9 8 0.00 0.00 0.05 0.07 0.02 0.06 -0.06 -0.04 -0.07 10 6 0.03 0.01 0.01 -0.08 0.00 -0.09 -0.11 0.02 0.04 11 6 -0.03 0.01 -0.01 -0.08 0.00 -0.09 -0.11 -0.02 0.04 12 1 -0.08 0.01 -0.03 -0.11 0.00 -0.11 -0.18 -0.04 0.08 13 1 0.08 0.01 0.03 -0.11 0.00 -0.11 -0.18 0.04 0.08 14 6 0.04 0.05 -0.03 -0.22 0.00 0.07 0.07 0.00 -0.12 15 6 -0.04 0.05 0.03 -0.22 0.00 0.07 0.07 0.00 -0.12 16 6 -0.16 -0.02 0.05 0.12 0.00 -0.15 0.14 0.00 -0.04 17 6 0.16 -0.02 -0.05 0.12 0.00 -0.15 0.14 0.00 -0.04 18 1 0.31 0.14 -0.30 0.16 -0.01 -0.27 0.21 0.00 -0.25 19 1 0.41 -0.22 0.11 0.22 0.01 -0.04 0.32 0.00 0.14 20 1 -0.31 0.14 0.30 0.16 0.01 -0.27 0.21 0.00 -0.25 21 1 -0.41 -0.22 -0.11 0.22 -0.02 -0.04 0.32 0.00 0.14 22 1 0.09 0.06 -0.06 -0.40 0.00 0.20 0.21 0.01 -0.22 23 1 -0.09 0.06 0.06 -0.40 0.00 0.20 0.21 -0.01 -0.22 10 11 12 A A A Frequencies -- 394.9039 422.4216 543.4254 Red. masses -- 8.3533 5.8949 3.4819 Frc consts -- 0.7675 0.6198 0.6058 IR Inten -- 5.5044 0.1124 0.0141 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.08 0.13 0.07 -0.14 0.01 0.00 0.03 2 8 0.19 0.00 0.21 0.00 0.05 0.00 0.00 0.00 0.00 3 6 0.08 -0.03 0.08 -0.13 0.07 0.14 -0.01 0.00 -0.03 4 6 0.18 0.02 0.06 -0.25 -0.02 0.25 -0.02 -0.01 -0.02 5 6 0.18 -0.02 0.06 0.25 -0.02 -0.25 0.02 -0.01 0.02 6 1 0.23 0.00 0.06 -0.21 -0.15 0.34 0.02 0.04 -0.07 7 1 0.23 0.00 0.06 0.21 -0.15 -0.34 -0.02 0.04 0.07 8 8 -0.23 0.21 -0.23 0.02 0.05 0.13 0.00 0.02 -0.01 9 8 -0.23 -0.21 -0.23 -0.02 0.05 -0.13 0.00 0.02 0.01 10 6 0.07 -0.01 -0.06 -0.02 -0.02 -0.02 -0.01 -0.01 0.13 11 6 0.07 0.01 -0.06 0.02 -0.02 0.02 0.01 -0.01 -0.13 12 1 0.14 0.02 -0.11 -0.07 -0.03 0.00 0.03 -0.03 0.05 13 1 0.14 -0.02 -0.11 0.07 -0.03 0.00 -0.03 -0.03 -0.05 14 6 -0.08 0.00 0.10 0.07 0.00 -0.10 0.21 -0.12 -0.04 15 6 -0.08 0.00 0.10 -0.07 0.00 0.10 -0.21 -0.12 0.04 16 6 -0.06 0.00 -0.02 -0.03 -0.10 -0.04 0.03 0.11 0.13 17 6 -0.06 0.00 -0.02 0.03 -0.10 0.04 -0.03 0.11 -0.13 18 1 -0.11 0.00 0.11 0.07 -0.06 -0.01 -0.09 0.06 -0.05 19 1 -0.17 0.01 -0.12 0.08 -0.12 0.07 -0.13 0.08 -0.25 20 1 -0.11 0.00 0.11 -0.07 -0.06 0.01 0.09 0.06 0.05 21 1 -0.17 -0.01 -0.12 -0.08 -0.12 -0.07 0.13 0.08 0.25 22 1 -0.21 -0.01 0.19 0.16 -0.04 -0.19 0.48 -0.07 -0.20 23 1 -0.21 0.01 0.19 -0.16 -0.04 0.19 -0.48 -0.07 0.20 13 14 15 A A A Frequencies -- 566.6296 592.9350 599.0573 Red. masses -- 3.8739 4.6732 6.8013 Frc consts -- 0.7328 0.9680 1.4381 IR Inten -- 0.6789 16.4911 1.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.09 -0.18 0.10 -0.08 -0.07 -0.14 0.08 2 8 0.00 -0.07 0.00 0.00 0.09 0.00 0.09 0.00 0.00 3 6 0.00 -0.06 -0.09 0.18 0.10 0.08 -0.07 0.14 0.08 4 6 -0.05 0.07 -0.07 0.19 -0.09 0.03 -0.04 0.04 0.03 5 6 0.05 0.07 0.07 -0.19 -0.09 -0.03 -0.04 -0.04 0.03 6 1 -0.12 0.21 -0.15 0.36 -0.24 0.08 -0.01 -0.06 0.10 7 1 0.12 0.21 0.15 -0.36 -0.24 -0.08 -0.01 0.06 0.10 8 8 -0.06 0.01 -0.09 0.12 -0.06 0.09 -0.03 -0.16 -0.05 9 8 0.06 0.01 0.09 -0.12 -0.06 -0.09 -0.03 0.16 -0.05 10 6 -0.12 0.05 -0.03 -0.08 0.03 0.00 0.02 0.30 -0.02 11 6 0.12 0.05 0.03 0.08 0.03 0.00 0.02 -0.30 -0.02 12 1 0.01 0.05 -0.08 -0.03 0.02 -0.03 0.07 -0.28 -0.11 13 1 -0.01 0.05 0.08 0.03 0.02 0.03 0.07 0.28 -0.11 14 6 0.05 0.08 -0.19 0.04 0.05 -0.12 0.14 0.03 0.17 15 6 -0.05 0.08 0.19 -0.04 0.05 0.12 0.14 -0.03 0.17 16 6 -0.01 -0.12 -0.09 0.00 -0.05 -0.03 -0.05 0.06 -0.19 17 6 0.01 -0.12 0.09 0.01 -0.05 0.03 -0.05 -0.06 -0.19 18 1 -0.06 -0.12 0.26 -0.05 -0.06 0.15 -0.11 0.02 0.04 19 1 -0.16 -0.07 -0.06 -0.11 -0.02 -0.08 -0.15 0.12 -0.20 20 1 0.06 -0.12 -0.26 0.05 -0.06 -0.15 -0.11 -0.02 0.04 21 1 0.16 -0.07 0.06 0.11 -0.02 0.08 -0.15 -0.12 -0.20 22 1 0.17 -0.04 -0.37 0.17 -0.01 -0.26 0.05 -0.20 0.07 23 1 -0.17 -0.04 0.37 -0.17 -0.01 0.26 0.05 0.20 0.07 16 17 18 A A A Frequencies -- 620.1820 707.8579 712.7656 Red. masses -- 8.8692 8.7471 7.4174 Frc consts -- 2.0099 2.5823 2.2202 IR Inten -- 4.1252 39.8180 10.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.30 -0.05 -0.01 -0.02 -0.33 0.33 -0.07 -0.32 2 8 -0.17 0.00 -0.12 0.00 -0.20 0.00 -0.09 0.00 0.21 3 6 0.00 -0.30 -0.05 0.01 -0.02 0.33 0.33 0.07 -0.32 4 6 -0.02 -0.04 0.06 0.15 0.35 0.09 -0.08 -0.01 0.09 5 6 -0.02 0.04 0.06 -0.15 0.35 -0.09 -0.08 0.01 0.09 6 1 -0.24 0.17 -0.03 0.09 0.32 0.14 -0.36 -0.01 0.20 7 1 -0.24 -0.17 -0.03 -0.10 0.32 -0.14 -0.36 0.01 0.20 8 8 0.10 0.31 0.08 -0.13 -0.15 -0.02 -0.10 -0.04 0.06 9 8 0.10 -0.31 0.08 0.13 -0.15 0.02 -0.10 0.04 0.06 10 6 -0.01 0.22 0.01 0.03 0.00 0.00 -0.01 0.06 0.02 11 6 -0.01 -0.21 0.01 -0.03 0.00 0.00 -0.01 -0.06 0.02 12 1 -0.09 -0.23 0.01 0.12 0.03 -0.07 -0.12 -0.08 0.08 13 1 -0.09 0.23 0.01 -0.12 0.03 0.07 -0.12 0.08 0.08 14 6 0.10 0.01 0.09 0.04 -0.03 0.00 0.03 -0.01 0.00 15 6 0.10 -0.01 0.09 -0.04 -0.03 0.00 0.03 0.01 0.00 16 6 -0.04 0.04 -0.12 0.00 0.01 0.01 -0.03 0.00 -0.03 17 6 -0.04 -0.04 -0.12 0.00 0.01 -0.01 -0.03 0.00 -0.03 18 1 -0.04 0.05 -0.02 0.01 0.01 -0.07 0.02 0.07 -0.09 19 1 -0.05 0.07 -0.09 0.05 -0.01 0.03 0.03 -0.03 0.02 20 1 -0.04 -0.05 -0.02 -0.01 0.01 0.07 0.02 -0.07 -0.09 21 1 -0.05 -0.07 -0.09 -0.05 -0.01 -0.03 0.03 0.03 0.02 22 1 -0.01 -0.13 0.06 0.09 -0.02 -0.02 -0.10 -0.02 0.08 23 1 -0.01 0.13 0.06 -0.09 -0.02 0.02 -0.10 0.02 0.08 19 20 21 A A A Frequencies -- 744.6922 758.7042 825.6420 Red. masses -- 6.6910 1.1739 5.9573 Frc consts -- 2.1862 0.3981 2.3927 IR Inten -- 15.9728 56.3250 85.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.04 -0.20 0.01 0.00 -0.01 0.04 -0.18 0.03 2 8 0.00 0.07 0.00 -0.01 0.00 0.00 0.00 0.46 0.00 3 6 -0.35 -0.04 0.20 0.01 0.00 -0.01 -0.04 -0.18 -0.03 4 6 0.11 -0.10 -0.21 0.00 0.02 0.01 0.02 0.06 0.00 5 6 -0.11 -0.10 0.21 0.00 -0.02 0.01 -0.02 0.06 0.00 6 1 0.30 -0.10 -0.29 -0.16 0.00 0.09 -0.34 0.06 0.15 7 1 -0.30 -0.10 0.29 -0.16 0.00 0.09 0.34 0.06 -0.15 8 8 -0.05 0.06 0.08 0.00 0.00 0.00 -0.02 -0.16 0.00 9 8 0.05 0.06 -0.08 0.00 0.00 0.00 0.02 -0.16 0.00 10 6 -0.04 -0.01 0.01 0.00 -0.03 0.00 0.01 0.06 0.00 11 6 0.04 -0.01 -0.01 0.00 0.03 0.00 -0.01 0.06 0.00 12 1 -0.09 -0.03 0.02 0.38 0.10 -0.24 0.32 0.12 -0.19 13 1 0.09 -0.03 -0.02 0.38 -0.10 -0.24 -0.32 0.12 0.19 14 6 -0.03 0.04 -0.04 -0.05 0.01 0.05 0.05 -0.03 -0.01 15 6 0.03 0.04 0.04 -0.05 -0.01 0.05 -0.05 -0.03 0.01 16 6 -0.03 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.02 0.00 17 6 0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 18 1 -0.01 0.02 0.15 0.01 0.01 -0.06 0.01 -0.02 -0.04 19 1 -0.06 -0.01 -0.11 0.03 0.00 0.02 0.02 -0.04 0.03 20 1 0.01 0.02 -0.15 0.01 -0.01 -0.06 -0.01 -0.02 0.04 21 1 0.06 -0.01 0.11 0.03 0.00 0.02 -0.02 -0.04 -0.02 22 1 0.03 -0.01 -0.12 0.37 -0.06 -0.31 -0.10 -0.02 0.09 23 1 -0.03 -0.01 0.12 0.37 0.06 -0.31 0.10 -0.02 -0.09 22 23 24 A A A Frequencies -- 834.7273 844.5678 865.2173 Red. masses -- 2.6349 1.4046 1.6945 Frc consts -- 1.0817 0.5903 0.7474 IR Inten -- 11.0409 4.8925 16.5513 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.02 0.00 2 8 0.02 0.00 0.03 -0.03 0.00 -0.02 0.00 0.07 0.00 3 6 0.02 0.00 -0.02 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 -0.03 -0.02 -0.02 0.03 0.02 0.02 -0.04 0.04 0.02 5 6 -0.03 0.02 -0.02 0.03 -0.02 0.02 0.04 0.04 -0.02 6 1 0.33 0.08 -0.24 -0.21 -0.03 0.16 0.05 0.11 -0.07 7 1 0.33 -0.08 -0.24 -0.21 0.03 0.16 -0.05 0.11 0.07 8 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 9 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 10 6 -0.01 0.13 -0.07 -0.02 0.01 -0.02 -0.02 -0.08 0.01 11 6 -0.01 -0.13 -0.07 -0.02 -0.01 -0.02 0.02 -0.08 -0.02 12 1 0.02 -0.11 -0.27 -0.02 -0.01 -0.10 -0.51 -0.18 0.26 13 1 0.02 0.11 -0.27 -0.02 0.01 -0.10 0.51 -0.18 -0.26 14 6 -0.05 0.00 -0.03 -0.02 0.01 -0.03 -0.09 0.04 0.01 15 6 -0.05 0.00 -0.03 -0.02 -0.01 -0.03 0.09 0.04 -0.01 16 6 0.01 0.15 0.15 0.09 0.07 0.03 -0.03 0.03 0.04 17 6 0.01 -0.15 0.15 0.09 -0.07 0.03 0.03 0.03 -0.04 18 1 0.12 -0.05 -0.01 -0.14 -0.37 0.30 -0.02 0.03 0.11 19 1 0.13 -0.22 0.24 -0.26 0.24 -0.17 -0.07 0.04 -0.15 20 1 0.12 0.05 -0.01 -0.14 0.37 0.30 0.02 0.03 -0.11 21 1 0.13 0.22 0.24 -0.26 -0.24 -0.17 0.07 0.04 0.15 22 1 0.00 -0.10 -0.15 -0.05 0.03 0.01 0.13 0.00 -0.18 23 1 0.00 0.10 -0.15 -0.05 -0.03 0.01 -0.13 0.00 0.18 25 26 27 A A A Frequencies -- 866.3936 891.9783 912.5024 Red. masses -- 4.5701 1.2797 2.1643 Frc consts -- 2.0212 0.5999 1.0618 IR Inten -- 3.8146 16.8550 0.2590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.01 0.03 -0.01 -0.02 0.02 0.00 0.02 2 8 0.23 0.00 0.22 -0.05 0.00 -0.04 0.00 -0.03 0.00 3 6 -0.01 -0.06 -0.01 0.03 0.01 -0.02 -0.02 0.00 -0.02 4 6 -0.20 -0.03 -0.19 0.01 -0.02 0.05 0.05 0.00 0.01 5 6 -0.20 0.03 -0.19 0.01 0.02 0.05 -0.05 0.00 -0.01 6 1 -0.07 -0.05 -0.24 0.48 0.13 -0.25 -0.26 -0.13 0.24 7 1 -0.07 0.05 -0.24 0.47 -0.13 -0.25 0.26 -0.13 -0.24 8 8 0.04 0.05 0.04 -0.02 -0.01 0.00 0.00 0.02 0.00 9 8 0.04 -0.05 0.04 -0.02 0.01 0.00 0.00 0.02 0.00 10 6 -0.01 -0.02 0.03 -0.02 -0.01 0.03 0.01 0.09 -0.08 11 6 -0.01 0.01 0.03 -0.02 0.01 0.03 -0.01 0.09 0.08 12 1 -0.15 -0.01 0.12 -0.14 -0.01 0.11 -0.05 0.08 0.19 13 1 -0.14 0.01 0.11 -0.14 0.01 0.11 0.05 0.08 -0.19 14 6 -0.01 -0.01 0.02 -0.03 -0.01 0.03 -0.07 -0.02 -0.05 15 6 -0.01 0.01 0.02 -0.03 0.01 0.03 0.07 -0.02 0.05 16 6 0.04 -0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.02 0.16 17 6 0.04 0.02 -0.03 0.02 0.02 -0.03 -0.02 -0.03 -0.16 18 1 -0.11 -0.17 0.17 -0.07 -0.11 0.08 -0.09 -0.21 -0.18 19 1 -0.19 0.22 -0.17 -0.10 0.16 -0.09 -0.07 -0.14 -0.26 20 1 -0.11 0.17 0.17 -0.07 0.11 0.08 0.09 -0.21 0.18 21 1 -0.19 -0.22 -0.17 -0.10 -0.16 -0.09 0.07 -0.14 0.27 22 1 0.22 -0.02 -0.15 0.24 -0.04 -0.17 -0.14 -0.20 -0.13 23 1 0.22 0.02 -0.15 0.24 0.03 -0.17 0.14 -0.20 0.13 28 29 30 A A A Frequencies -- 964.5164 1000.8539 1003.5321 Red. masses -- 1.5549 1.3531 1.8874 Frc consts -- 0.8522 0.7986 1.1199 IR Inten -- 1.8319 1.9021 7.6611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.01 0.01 -0.02 0.01 0.00 0.01 2 8 0.00 0.03 0.00 0.01 0.00 0.02 0.00 0.00 0.00 3 6 0.03 0.01 0.04 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 4 6 -0.09 -0.01 -0.01 -0.02 0.02 0.01 0.02 0.00 -0.01 5 6 0.09 -0.01 0.01 -0.02 -0.02 0.01 -0.02 0.00 0.01 6 1 0.41 0.21 -0.39 0.14 0.17 -0.17 -0.05 -0.05 0.06 7 1 -0.41 0.21 0.39 0.14 -0.17 -0.17 0.05 -0.05 -0.06 8 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.08 -0.04 -0.03 0.04 0.06 -0.01 0.10 0.00 11 6 -0.01 0.08 0.04 -0.03 -0.04 0.06 0.01 0.10 0.00 12 1 -0.03 0.07 0.14 0.52 0.05 -0.09 -0.04 0.08 0.10 13 1 0.03 0.07 -0.14 0.52 -0.05 -0.09 0.04 0.08 -0.10 14 6 0.01 -0.04 -0.01 0.00 0.04 -0.06 -0.04 -0.04 0.14 15 6 -0.01 -0.04 0.01 0.00 -0.04 -0.06 0.04 -0.04 -0.14 16 6 0.04 -0.03 0.02 0.01 -0.05 -0.01 0.01 -0.04 -0.08 17 6 -0.04 -0.03 -0.02 0.01 0.05 -0.01 -0.01 -0.04 0.08 18 1 -0.01 -0.11 -0.19 -0.03 0.00 0.03 0.03 -0.04 -0.05 19 1 0.05 -0.09 0.05 -0.02 0.18 0.03 0.05 -0.07 0.12 20 1 0.01 -0.11 0.19 -0.02 0.00 0.03 -0.03 -0.04 0.05 21 1 -0.05 -0.09 -0.05 -0.01 -0.18 0.03 -0.05 -0.07 -0.12 22 1 -0.11 -0.11 0.03 -0.23 0.10 0.15 0.53 -0.12 -0.33 23 1 0.11 -0.11 -0.03 -0.23 -0.10 0.15 -0.53 -0.12 0.33 31 32 33 A A A Frequencies -- 1029.8579 1043.6107 1076.9481 Red. masses -- 2.5936 1.6723 2.0196 Frc consts -- 1.6207 1.0731 1.3801 IR Inten -- 7.2839 2.5281 19.9158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.07 -0.06 0.10 2 8 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.08 -0.06 -0.11 4 6 -0.01 0.02 0.01 0.03 0.02 0.01 0.05 0.04 0.13 5 6 -0.01 -0.02 0.01 -0.03 0.02 -0.01 -0.05 0.04 -0.13 6 1 0.09 0.17 -0.15 -0.03 -0.05 0.08 0.62 -0.11 0.04 7 1 0.09 -0.17 -0.15 0.03 -0.05 -0.08 -0.63 -0.13 -0.04 8 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 10 6 -0.06 -0.13 0.04 -0.03 0.08 0.03 0.03 0.00 -0.02 11 6 -0.06 0.13 0.04 0.03 0.08 -0.03 -0.03 0.00 0.02 12 1 0.00 0.18 -0.33 -0.44 -0.01 0.28 0.10 0.03 -0.08 13 1 0.00 -0.19 -0.33 0.44 -0.01 -0.28 -0.10 0.03 0.08 14 6 0.11 -0.09 0.05 0.09 -0.06 0.03 -0.01 0.00 0.01 15 6 0.11 0.09 0.05 -0.09 -0.06 -0.03 0.01 0.00 -0.01 16 6 -0.03 0.14 -0.06 -0.06 -0.03 -0.06 -0.04 0.00 0.01 17 6 -0.03 -0.14 -0.06 0.06 -0.03 0.06 0.04 0.00 -0.01 18 1 -0.03 -0.29 -0.23 0.02 -0.03 0.16 -0.01 -0.03 0.10 19 1 0.00 -0.10 0.00 -0.06 -0.03 -0.06 -0.06 0.02 -0.10 20 1 -0.03 0.29 -0.23 -0.02 -0.03 -0.16 0.01 -0.03 -0.10 21 1 0.00 0.10 0.00 0.06 -0.03 0.06 0.06 0.02 0.10 22 1 -0.10 -0.03 0.26 -0.23 0.02 0.32 0.04 -0.02 -0.04 23 1 -0.10 0.03 0.26 0.23 0.02 -0.32 -0.03 -0.02 0.04 34 35 36 A A A Frequencies -- 1077.7264 1081.9150 1129.1551 Red. masses -- 1.4507 1.9903 1.9032 Frc consts -- 0.9928 1.3727 1.4297 IR Inten -- 20.5094 0.2021 0.8908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.04 -0.03 0.04 -0.01 0.00 0.00 2 8 0.04 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.05 -0.03 -0.04 -0.04 -0.03 -0.04 -0.01 0.00 0.00 4 6 0.04 0.08 0.03 0.05 0.02 0.03 0.01 0.00 0.00 5 6 0.04 -0.08 0.04 -0.05 0.02 -0.03 0.01 0.00 0.00 6 1 -0.26 0.57 -0.21 0.08 -0.10 0.11 -0.02 0.03 -0.01 7 1 -0.25 -0.57 -0.21 -0.08 -0.10 -0.11 -0.02 -0.03 -0.01 8 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.04 -0.08 -0.02 0.06 0.06 0.00 0.07 11 6 0.01 0.00 -0.04 0.08 -0.02 -0.06 0.06 0.00 0.07 12 1 -0.15 -0.03 0.03 -0.23 -0.08 0.10 0.05 -0.04 0.36 13 1 -0.15 0.03 0.03 0.23 -0.08 -0.10 0.05 0.04 0.36 14 6 -0.01 0.01 0.01 -0.01 0.01 -0.06 -0.05 0.10 -0.03 15 6 -0.01 -0.01 0.01 0.01 0.01 0.06 -0.05 -0.10 -0.03 16 6 0.01 -0.02 0.02 0.15 0.01 -0.02 -0.02 0.12 -0.06 17 6 0.01 0.02 0.02 -0.15 0.01 0.02 -0.02 -0.12 -0.06 18 1 0.02 0.08 0.06 0.05 0.13 -0.39 0.00 -0.12 -0.11 19 1 -0.01 -0.06 -0.04 0.23 -0.07 0.36 0.00 -0.24 -0.09 20 1 0.02 -0.08 0.06 -0.05 0.13 0.39 0.00 0.12 -0.11 21 1 -0.01 0.06 -0.04 -0.23 -0.07 -0.35 0.00 0.24 -0.09 22 1 0.05 0.00 -0.04 -0.08 0.00 -0.02 0.14 0.46 0.07 23 1 0.05 0.00 -0.04 0.08 0.00 0.02 0.14 -0.46 0.07 37 38 39 A A A Frequencies -- 1201.5296 1212.4819 1219.9913 Red. masses -- 1.2024 1.2168 2.8250 Frc consts -- 1.0227 1.0539 2.4773 IR Inten -- 0.7368 56.3424 198.1324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 -0.02 0.04 0.15 -0.09 0.16 2 8 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.08 0.00 -0.08 3 6 0.01 0.00 0.00 0.05 0.02 0.04 0.15 0.09 0.16 4 6 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.07 0.06 -0.07 5 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 -0.06 -0.07 6 1 -0.01 0.02 -0.01 0.02 0.03 -0.04 -0.25 0.33 -0.21 7 1 0.01 0.02 0.01 0.02 -0.03 -0.04 -0.25 -0.33 -0.21 8 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 -0.02 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 -0.02 10 6 0.05 0.03 0.05 -0.02 0.00 -0.01 0.01 0.00 -0.02 11 6 -0.05 0.03 -0.05 -0.02 0.00 -0.01 0.01 0.00 -0.02 12 1 -0.28 0.05 -0.47 -0.16 0.02 -0.35 0.09 -0.02 0.25 13 1 0.28 0.05 0.47 -0.16 -0.02 -0.36 0.09 0.02 0.25 14 6 -0.03 -0.03 -0.02 0.01 0.02 0.01 0.01 0.01 0.00 15 6 0.03 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 16 6 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 17 6 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 18 1 0.01 0.05 0.04 0.05 0.28 0.20 -0.05 -0.24 -0.17 19 1 -0.01 0.11 0.04 -0.02 -0.03 -0.06 0.04 0.01 0.07 20 1 -0.01 0.05 -0.04 0.05 -0.28 0.20 -0.05 0.24 -0.17 21 1 0.01 0.11 -0.04 -0.02 0.03 -0.06 0.04 -0.01 0.07 22 1 -0.16 -0.35 -0.15 0.16 0.40 0.16 -0.09 -0.17 -0.06 23 1 0.16 -0.35 0.15 0.16 -0.39 0.16 -0.09 0.17 -0.06 40 41 42 A A A Frequencies -- 1254.4714 1301.1937 1314.0230 Red. masses -- 1.1118 1.0893 1.8449 Frc consts -- 1.0309 1.0866 1.8768 IR Inten -- 3.9869 1.8141 8.8235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 2 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.03 4 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 5 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 6 1 -0.05 0.02 0.00 -0.01 0.03 -0.02 -0.13 0.10 -0.06 7 1 -0.05 -0.02 0.00 0.01 0.03 0.02 -0.13 -0.10 -0.06 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.04 0.01 -0.02 0.02 0.00 -0.01 0.05 -0.01 0.10 11 6 0.04 -0.01 -0.02 -0.02 0.00 0.01 0.05 0.01 0.10 12 1 -0.14 -0.03 -0.10 0.00 0.01 -0.03 -0.06 0.01 -0.01 13 1 -0.14 0.03 -0.10 0.00 0.01 0.03 -0.06 -0.01 -0.01 14 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.05 -0.06 -0.05 15 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.05 0.06 -0.05 16 6 -0.04 -0.01 0.01 0.05 0.00 -0.01 -0.01 0.10 -0.07 17 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.10 -0.06 18 1 -0.05 -0.18 -0.19 0.08 0.44 0.16 0.08 0.41 0.28 19 1 0.11 0.44 0.36 -0.04 -0.47 -0.20 0.05 0.28 0.18 20 1 -0.05 0.18 -0.19 -0.08 0.44 -0.16 0.08 -0.41 0.28 21 1 0.11 -0.44 0.36 0.04 -0.47 0.20 0.05 -0.28 0.18 22 1 0.09 0.21 0.07 -0.02 -0.04 0.00 -0.11 -0.20 -0.10 23 1 0.09 -0.21 0.07 0.02 -0.04 0.00 -0.11 0.20 -0.10 43 44 45 A A A Frequencies -- 1356.8226 1399.9036 1417.7495 Red. masses -- 1.6063 1.4038 1.4581 Frc consts -- 1.7423 1.6209 1.7268 IR Inten -- 0.9976 2.9271 1.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.24 0.59 -0.26 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.24 0.59 0.26 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.05 -0.02 0.10 11 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.02 -0.10 12 1 0.00 0.00 0.02 -0.08 -0.02 -0.17 0.25 -0.04 0.38 13 1 0.00 0.00 -0.02 0.08 -0.02 0.17 -0.25 -0.04 -0.38 14 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.01 0.06 0.00 15 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.01 0.06 0.00 16 6 0.00 0.00 0.00 -0.02 0.09 -0.09 -0.02 0.01 -0.06 17 6 0.00 0.00 0.00 0.02 0.09 0.09 0.02 0.01 0.06 18 1 -0.01 -0.03 -0.01 -0.06 -0.39 -0.27 0.02 -0.09 -0.05 19 1 0.01 0.02 0.02 -0.06 -0.38 -0.23 -0.04 -0.06 -0.05 20 1 0.01 -0.03 0.01 0.06 -0.39 0.27 -0.02 -0.09 0.05 21 1 -0.01 0.02 -0.02 0.06 -0.38 0.23 0.04 -0.06 0.05 22 1 0.02 0.02 0.00 0.04 0.12 0.04 -0.22 -0.42 -0.17 23 1 -0.02 0.02 0.00 -0.04 0.12 -0.04 0.22 -0.42 0.17 46 47 48 A A A Frequencies -- 1423.7175 1485.6866 1541.5556 Red. masses -- 2.8830 1.8638 2.7154 Frc consts -- 3.4430 2.4238 3.8020 IR Inten -- 24.1188 6.1294 9.1860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.05 0.26 0.00 -0.01 0.07 -0.01 0.00 -0.10 0.01 5 6 -0.05 -0.26 0.00 -0.01 -0.07 -0.01 0.00 0.10 0.01 6 1 0.34 -0.20 0.24 0.06 -0.04 0.06 -0.04 0.04 -0.10 7 1 0.34 0.20 0.23 0.06 0.04 0.06 -0.04 -0.04 -0.10 8 8 0.02 0.03 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 9 8 0.02 -0.03 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 10 6 0.00 -0.05 -0.05 0.09 0.02 0.13 -0.02 -0.07 -0.01 11 6 0.00 0.05 -0.05 0.09 -0.02 0.13 -0.02 0.07 -0.02 12 1 0.00 0.02 0.22 -0.28 -0.02 -0.44 -0.14 0.07 -0.11 13 1 0.00 -0.02 0.22 -0.28 0.02 -0.44 -0.14 -0.07 -0.12 14 6 0.02 0.06 0.01 -0.04 0.04 -0.04 0.05 0.23 0.03 15 6 0.02 -0.06 0.01 -0.04 -0.04 -0.04 0.06 -0.24 0.03 16 6 -0.01 0.06 -0.01 -0.01 -0.05 -0.02 0.00 0.04 0.03 17 6 -0.01 -0.06 -0.01 -0.01 0.05 -0.02 0.01 -0.05 0.03 18 1 0.06 0.19 0.11 -0.08 -0.21 -0.12 0.19 0.21 -0.24 19 1 0.02 0.24 0.16 0.03 -0.18 -0.08 -0.25 0.23 -0.13 20 1 0.06 -0.19 0.11 -0.08 0.21 -0.12 0.17 -0.19 -0.21 21 1 0.02 -0.24 0.16 0.03 0.18 -0.08 -0.22 -0.21 -0.11 22 1 -0.08 -0.11 -0.04 -0.15 -0.17 -0.14 -0.21 -0.25 -0.14 23 1 -0.08 0.11 -0.04 -0.15 0.17 -0.14 -0.21 0.26 -0.14 49 50 51 A A A Frequencies -- 1541.7804 1570.5515 1586.4536 Red. masses -- 1.2312 1.2608 2.4243 Frc consts -- 1.7244 1.8324 3.5950 IR Inten -- 19.2124 5.8917 8.7152 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 8 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 0.03 -0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 6 1 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.01 0.01 0.00 7 1 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 -0.03 0.02 0.03 0.02 -0.10 -0.06 -0.12 11 6 0.03 -0.02 0.03 0.02 -0.03 0.02 0.10 -0.06 0.12 12 1 -0.03 -0.02 -0.06 0.01 -0.03 0.01 -0.10 -0.08 -0.19 13 1 0.02 -0.03 0.05 0.01 0.03 0.01 0.10 -0.08 0.19 14 6 0.04 0.04 0.04 -0.02 -0.07 -0.02 0.12 0.09 0.11 15 6 -0.04 0.03 -0.04 -0.02 0.07 -0.02 -0.12 0.09 -0.11 16 6 0.01 0.04 0.04 0.01 0.01 0.05 0.01 -0.01 0.00 17 6 -0.01 0.04 -0.04 0.01 -0.01 0.05 -0.01 -0.01 0.00 18 1 -0.24 -0.23 0.35 0.22 0.16 -0.43 0.13 0.07 -0.35 19 1 0.34 -0.23 0.22 -0.34 0.18 -0.26 -0.22 0.12 -0.17 20 1 0.24 -0.24 -0.36 0.22 -0.16 -0.43 -0.13 0.07 0.35 21 1 -0.34 -0.24 -0.22 -0.34 -0.18 -0.26 0.22 0.12 0.17 22 1 -0.05 -0.16 -0.03 0.06 0.07 0.03 -0.09 -0.37 -0.04 23 1 0.04 -0.15 0.03 0.06 -0.07 0.03 0.09 -0.37 0.04 52 53 54 A A A Frequencies -- 1758.6236 1820.9070 3030.6231 Red. masses -- 12.3858 12.2892 1.0726 Frc consts -- 22.5693 24.0076 5.8041 IR Inten -- 488.3729 244.5916 12.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.49 0.18 0.21 0.53 0.16 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 3 6 -0.24 0.49 -0.18 0.21 -0.53 0.16 0.00 0.00 0.00 4 6 0.03 -0.07 0.04 -0.04 0.05 -0.03 0.00 0.00 0.00 5 6 -0.03 -0.07 -0.04 -0.04 -0.05 -0.03 0.00 0.00 0.00 6 1 -0.04 0.14 -0.07 0.06 -0.14 0.03 0.00 0.00 0.00 7 1 0.04 0.14 0.07 0.06 0.14 0.03 0.00 0.00 0.00 8 8 -0.12 -0.33 -0.09 -0.11 -0.31 -0.08 0.00 0.00 0.00 9 8 0.12 -0.33 0.09 -0.11 0.31 -0.08 0.00 0.00 0.00 10 6 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.05 -0.01 -0.01 0.03 0.00 -0.02 0.00 0.01 0.00 13 1 0.05 -0.01 0.01 0.03 0.00 -0.02 0.00 0.01 0.00 14 6 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 18 1 -0.01 0.02 0.04 -0.01 -0.04 -0.03 0.12 -0.04 0.02 19 1 0.03 -0.01 0.03 -0.01 -0.02 -0.02 -0.48 -0.21 0.45 20 1 0.01 0.02 -0.04 -0.01 0.04 -0.03 -0.12 -0.04 -0.02 21 1 -0.03 -0.01 -0.03 -0.01 0.02 -0.02 0.48 -0.21 -0.45 22 1 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3048.9751 3105.3310 3119.4164 Red. masses -- 1.0694 1.0890 1.0920 Frc consts -- 5.8576 6.1874 6.2606 IR Inten -- 28.0336 3.0170 7.6920 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 8 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 0.03 0.00 0.01 -0.04 0.00 13 1 0.00 0.02 0.00 0.00 0.03 0.00 0.01 0.04 0.00 14 6 0.00 0.00 0.00 0.00 0.00 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 -0.03 0.02 0.04 0.06 0.02 0.01 0.06 0.02 0.01 17 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 18 1 -0.17 0.06 -0.04 0.62 -0.25 0.21 -0.60 0.24 -0.21 19 1 0.47 0.21 -0.44 0.06 0.04 -0.08 -0.11 -0.06 0.12 20 1 -0.17 -0.06 -0.04 -0.61 -0.25 -0.21 -0.60 -0.24 -0.21 21 1 0.47 -0.20 -0.44 -0.06 0.04 0.08 -0.11 0.06 0.12 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3183.0921 3192.7603 3203.3216 Red. masses -- 1.0848 1.0881 1.0931 Frc consts -- 6.4759 6.5350 6.6088 IR Inten -- 0.2715 3.8375 15.2645 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 8 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.00 11 6 0.00 -0.03 0.00 0.01 -0.05 -0.01 0.01 -0.05 0.00 12 1 -0.04 0.35 0.04 -0.07 0.56 0.06 -0.08 0.60 0.06 13 1 0.05 0.36 -0.04 -0.07 -0.57 0.06 0.08 0.59 -0.06 14 6 -0.03 0.03 -0.04 0.02 -0.02 0.02 0.02 -0.01 0.02 15 6 0.03 0.03 0.04 0.02 0.02 0.02 -0.02 -0.01 -0.02 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 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.01 -0.01 19 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 20 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.01 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 22 1 0.31 -0.30 0.43 -0.20 0.20 -0.28 -0.19 0.18 -0.26 23 1 -0.31 -0.30 -0.42 -0.21 -0.21 -0.29 0.18 0.17 0.25 61 62 63 A A A Frequencies -- 3214.5426 3282.9896 3298.5060 Red. masses -- 1.0990 1.0900 1.0992 Frc consts -- 6.6911 6.9217 7.0464 IR Inten -- 17.9627 0.5430 0.0784 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 8 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 -0.02 -0.03 -0.05 -0.02 -0.04 -0.05 5 6 0.00 0.00 0.00 0.02 -0.03 0.05 -0.02 0.04 -0.05 6 1 0.00 0.00 0.00 0.21 0.41 0.53 0.21 0.41 0.53 7 1 0.00 0.00 0.00 -0.21 0.41 -0.53 0.21 -0.41 0.53 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.40 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.05 0.39 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 14 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 0.04 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 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.29 0.29 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.29 -0.29 -0.41 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 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 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1541.538332102.874462757.97489 X 1.00000 -0.00001 0.00007 Y 0.00001 1.00000 0.00000 Z -0.00007 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05619 0.04119 0.03140 Rotational constants (GHZ): 1.17074 0.85823 0.65437 1 imaginary frequencies ignored. Zero-point vibrational energy 476537.2 (Joules/Mol) 113.89511 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.79 157.01 198.11 225.38 257.34 (Kelvin) 329.03 348.08 530.80 568.18 607.77 781.87 815.25 853.10 861.91 892.30 1018.45 1025.51 1071.44 1091.60 1187.91 1200.98 1215.14 1244.85 1246.55 1283.36 1312.89 1387.72 1440.00 1443.86 1481.73 1501.52 1549.49 1550.61 1556.63 1624.60 1728.73 1744.49 1755.29 1804.90 1872.13 1890.58 1952.16 2014.15 2039.82 2048.41 2137.57 2217.95 2218.28 2259.67 2282.55 2530.26 2619.88 4360.39 4386.79 4467.87 4488.14 4579.75 4593.66 4608.86 4625.00 4723.48 4745.81 Zero-point correction= 0.181503 (Hartree/Particle) Thermal correction to Energy= 0.191847 Thermal correction to Enthalpy= 0.192791 Thermal correction to Gibbs Free Energy= 0.145179 Sum of electronic and zero-point Energies= -612.309478 Sum of electronic and thermal Energies= -612.299135 Sum of electronic and thermal Enthalpies= -612.298190 Sum of electronic and thermal Free Energies= -612.345803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.386 40.714 100.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.570 Vibrational 118.608 34.752 28.200 Vibration 1 0.595 1.978 4.849 Vibration 2 0.606 1.942 3.284 Vibration 3 0.614 1.916 2.836 Vibration 4 0.620 1.895 2.590 Vibration 5 0.629 1.868 2.340 Vibration 6 0.651 1.797 1.889 Vibration 7 0.658 1.776 1.789 Vibration 8 0.741 1.536 1.084 Vibration 9 0.762 1.481 0.982 Vibration 10 0.785 1.421 0.884 Vibration 11 0.899 1.154 0.558 Vibration 12 0.923 1.103 0.511 Vibration 13 0.950 1.047 0.462 Vibration 14 0.957 1.034 0.451 Vibration 15 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.166906D-66 -66.777529 -153.760944 Total V=0 0.510590D+17 16.708073 38.471759 Vib (Bot) 0.166967D-80 -80.777370 -185.996769 Vib (Bot) 1 0.420165D+01 0.623420 1.435478 Vib (Bot) 2 0.187721D+01 0.273513 0.629786 Vib (Bot) 3 0.147761D+01 0.169560 0.390426 Vib (Bot) 4 0.129189D+01 0.111225 0.256106 Vib (Bot) 5 0.112339D+01 0.050532 0.116353 Vib (Bot) 6 0.861747D+00 -0.064620 -0.148794 Vib (Bot) 7 0.809780D+00 -0.091633 -0.210993 Vib (Bot) 8 0.493848D+00 -0.306407 -0.705527 Vib (Bot) 9 0.453018D+00 -0.343884 -0.791823 Vib (Bot) 10 0.414903D+00 -0.382054 -0.879711 Vib (Bot) 11 0.290603D+00 -0.536699 -1.235796 Vib (Bot) 12 0.272519D+00 -0.564603 -1.300046 Vib (Bot) 13 0.253660D+00 -0.595749 -1.371762 Vib (Bot) 14 0.249500D+00 -0.602930 -1.388298 Vib (Bot) 15 0.235758D+00 -0.627534 -1.444951 Vib (V=0) 0.510777D+03 2.708232 6.235934 Vib (V=0) 1 0.473130D+01 0.674980 1.554200 Vib (V=0) 2 0.244266D+01 0.387862 0.893086 Vib (V=0) 3 0.205991D+01 0.313849 0.722664 Vib (V=0) 4 0.188527D+01 0.275374 0.634072 Vib (V=0) 5 0.172964D+01 0.237955 0.547913 Vib (V=0) 6 0.149630D+01 0.175018 0.402993 Vib (V=0) 7 0.145171D+01 0.161879 0.372739 Vib (V=0) 8 0.120277D+01 0.080183 0.184627 Vib (V=0) 9 0.117470D+01 0.069928 0.161016 Vib (V=0) 10 0.114973D+01 0.060595 0.139524 Vib (V=0) 11 0.107832D+01 0.032746 0.075401 Vib (V=0) 12 0.106944D+01 0.029158 0.067139 Vib (V=0) 13 0.106066D+01 0.025578 0.058894 Vib (V=0) 14 0.105879D+01 0.024811 0.057130 Vib (V=0) 15 0.105279D+01 0.022344 0.051448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.107035D+07 6.029525 13.883495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005276 0.000006859 0.000001866 2 8 0.000000825 -0.000000506 0.000002668 3 6 0.000002445 0.000006191 0.000002886 4 6 0.000013104 -0.000016134 0.000002749 5 6 0.000004100 -0.000011103 0.000003722 6 1 -0.000003917 0.000004069 -0.000000602 7 1 0.000002387 0.000005595 0.000003822 8 8 0.000002211 0.000001231 0.000004355 9 8 -0.000003094 -0.000000312 0.000005594 10 6 -0.000018388 0.000001706 -0.000013309 11 6 -0.000016525 0.000049435 -0.000017429 12 1 -0.000000406 -0.000026131 -0.000007217 13 1 0.000003770 -0.000001008 0.000004568 14 6 0.000008621 0.000002786 -0.000000341 15 6 0.000023416 -0.000019354 0.000023672 16 6 -0.000002489 -0.000002560 -0.000002608 17 6 -0.000006366 -0.000001705 -0.000003552 18 1 -0.000003797 -0.000000408 0.000002428 19 1 -0.000004291 -0.000000003 -0.000002448 20 1 -0.000001335 0.000000464 -0.000000038 21 1 -0.000002716 0.000000137 -0.000001264 22 1 0.000005170 -0.000000245 -0.000005632 23 1 0.000002552 0.000000997 -0.000003891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049435 RMS 0.000010051 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000005( 1) 0.000007( 24) 0.000002( 47) 2 O 0.000001( 2) -0.000001( 25) 0.000003( 48) 3 C 0.000002( 3) 0.000006( 26) 0.000003( 49) 4 C 0.000013( 4) -0.000016( 27) 0.000003( 50) 5 C 0.000004( 5) -0.000011( 28) 0.000004( 51) 6 H -0.000004( 6) 0.000004( 29) -0.000001( 52) 7 H 0.000002( 7) 0.000006( 30) 0.000004( 53) 8 O 0.000002( 8) 0.000001( 31) 0.000004( 54) 9 O -0.000003( 9) 0.000000( 32) 0.000006( 55) 10 C -0.000018( 10) 0.000002( 33) -0.000013( 56) 11 C -0.000017( 11) 0.000049( 34) -0.000017( 57) 12 H 0.000000( 12) -0.000026( 35) -0.000007( 58) 13 H 0.000004( 13) -0.000001( 36) 0.000005( 59) 14 C 0.000009( 14) 0.000003( 37) 0.000000( 60) 15 C 0.000023( 15) -0.000019( 38) 0.000024( 61) 16 C -0.000002( 16) -0.000003( 39) -0.000003( 62) 17 C -0.000006( 17) -0.000002( 40) -0.000004( 63) 18 H -0.000004( 18) 0.000000( 41) 0.000002( 64) 19 H -0.000004( 19) 0.000000( 42) -0.000002( 65) 20 H -0.000001( 20) 0.000000( 43) 0.000000( 66) 21 H -0.000003( 21) 0.000000( 44) -0.000001( 67) 22 H 0.000005( 22) 0.000000( 45) -0.000006( 68) 23 H 0.000003( 23) 0.000001( 46) -0.000004( 69) ------------------------------------------------------------------------ Internal Forces: Max 0.000049435 RMS 0.000010051 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. Eigenvalues --- -0.07815 0.00053 0.00265 0.00434 0.00591 Eigenvalues --- 0.00768 0.00930 0.01384 0.01783 0.02206 Eigenvalues --- 0.02656 0.02847 0.03832 0.04225 0.04330 Eigenvalues --- 0.04750 0.04784 0.05396 0.05485 0.05600 Eigenvalues --- 0.06176 0.06250 0.06646 0.07677 0.08308 Eigenvalues --- 0.09589 0.09843 0.11781 0.11917 0.13560 Eigenvalues --- 0.15494 0.16132 0.16332 0.18759 0.19582 Eigenvalues --- 0.22127 0.23333 0.24590 0.25158 0.25992 Eigenvalues --- 0.27147 0.27675 0.37009 0.37252 0.39075 Eigenvalues --- 0.48704 0.53487 0.58135 0.60046 0.71369 Eigenvalues --- 0.73830 0.77046 0.78078 0.80494 0.88218 Eigenvalues --- 0.94828 0.99656 1.06185 1.10128 1.20389 Eigenvalues --- 1.20436 1.56597 1.66328 Eigenvalue 1 out of range, new value = 0.078149 Eigenvector: 1 X1 0.05879 Y1 -0.01419 Z1 -0.02156 X2 0.00698 Y2 -0.00003 Z2 0.05801 X3 0.05876 Y3 0.01419 Z3 -0.02149 X4 0.39311 Y4 0.10605 Z4 -0.31926 X5 0.39335 Y5 -0.10606 Z5 -0.31929 X6 -0.04479 Y6 -0.04401 Z6 -0.01266 X7 -0.04492 Y7 0.04407 Z7 -0.01263 X8 -0.02687 Y8 0.00515 Z8 0.02013 X9 -0.02686 Y9 -0.00518 Z9 0.02014 X10 -0.37025 Y10 0.10487 Z10 0.19357 X11 -0.37000 Y11 -0.10484 Z11 0.19358 X12 -0.07233 Y12 -0.04346 Z12 0.03724 X13 -0.07238 Y13 0.04349 Z13 0.03721 X14 -0.00650 Y14 0.07066 Z14 0.06501 X15 -0.00644 Y15 -0.07065 Z15 0.06507 X16 -0.03306 Y16 0.00596 Z16 0.01565 X17 -0.03305 Y17 -0.00596 Z17 0.01562 X18 -0.00982 Y18 -0.00799 Z18 -0.04261 X19 0.02489 Y19 0.01998 Z19 0.08573 X20 -0.00981 Y20 0.00796 Z20 -0.04259 X21 0.02487 Y21 -0.01992 Z21 0.08583 X22 0.06452 Y22 -0.00795 Z22 -0.04372 X23 0.06453 Y23 0.00792 Z23 -0.04370 Angle between quadratic step and forces= 84.33 degrees. Linear search not attempted -- first point. TrRot= 0.000021 0.000072 -0.000024 0.000010 0.000010 0.000010 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.79614 -0.00001 0.00000 0.00006 0.00003 2.79618 Y1 2.19706 0.00001 0.00000 0.00020 0.00033 2.19739 Z1 -0.38754 0.00000 0.00000 -0.00047 -0.00052 -0.38806 X2 3.88226 0.00000 0.00000 0.00022 0.00024 3.88251 Y2 0.00043 0.00000 0.00000 0.00037 0.00052 0.00095 Z2 0.77180 0.00000 0.00000 -0.00019 -0.00025 0.77155 X3 2.79680 0.00000 0.00000 0.00010 0.00016 2.79696 Y3 -2.19666 0.00001 0.00000 0.00020 0.00033 -2.19634 Z3 -0.38745 0.00000 0.00000 0.00034 0.00029 -0.38716 X4 0.78302 0.00001 0.00000 0.00003 0.00006 0.78308 Y4 -1.32977 -0.00002 0.00000 -0.00013 -0.00004 -1.32981 Z4 -2.11170 0.00000 0.00000 0.00021 0.00018 -2.11152 X5 0.78262 0.00000 0.00000 0.00002 -0.00001 0.78261 Y5 1.32953 -0.00001 0.00000 -0.00017 -0.00008 1.32945 Z5 -2.11189 0.00000 0.00000 -0.00014 -0.00017 -2.11206 X6 0.21328 0.00000 0.00000 0.00003 0.00007 0.21335 Y6 -2.52055 0.00000 0.00000 -0.00026 -0.00019 -2.52074 Z6 -3.66403 0.00000 0.00000 0.00032 0.00030 -3.66373 X7 0.21292 0.00000 0.00000 -0.00039 -0.00045 0.21246 Y7 2.51970 0.00001 0.00000 -0.00023 -0.00016 2.51954 Z7 -3.66471 0.00000 0.00000 -0.00003 -0.00006 -3.66477 X8 3.52230 0.00000 0.00000 0.00015 0.00009 3.52239 Y8 4.32383 0.00000 0.00000 0.00029 0.00043 4.32426 Z8 0.14896 0.00000 0.00000 -0.00093 -0.00099 0.14797 X9 3.52381 0.00000 0.00000 0.00001 0.00011 3.52392 Y9 -4.32313 0.00000 0.00000 0.00026 0.00040 -4.32273 Z9 0.14906 0.00001 0.00000 0.00073 0.00067 0.14972 X10 -2.65724 -0.00002 0.00000 -0.00012 -0.00015 -2.65738 Y10 2.59082 0.00000 0.00000 0.00000 0.00002 2.59084 Z10 0.19148 -0.00001 0.00000 0.00044 0.00044 0.19192 X11 -2.65644 -0.00002 0.00000 -0.00005 0.00002 -2.65641 Y11 -2.59150 0.00005 0.00000 0.00000 0.00002 -2.59148 Z11 0.19332 -0.00002 0.00000 -0.00030 -0.00030 0.19302 X12 -2.40621 0.00000 0.00000 -0.00013 -0.00002 -2.40623 Y12 -4.62011 -0.00003 0.00000 -0.00006 -0.00003 -4.62014 Z12 -0.00857 -0.00001 0.00000 -0.00059 -0.00059 -0.00915 X13 -2.40805 0.00000 0.00000 0.00016 0.00009 -2.40796 Y13 4.61950 0.00000 0.00000 -0.00002 0.00001 4.61951 Z13 -0.01181 0.00000 0.00000 0.00069 0.00069 -0.01112 X14 -4.41560 0.00001 0.00000 0.00006 0.00004 -4.41556 Y14 1.32608 0.00000 0.00000 0.00020 0.00018 1.32626 Z14 -1.32102 0.00000 0.00000 0.00019 0.00021 -1.32081 X15 -4.41517 0.00002 0.00000 0.00008 0.00011 -4.41506 Y15 -1.32835 -0.00002 0.00000 0.00016 0.00015 -1.32820 Z15 -1.32013 0.00002 0.00000 -0.00015 -0.00013 -1.32025 X16 -1.93836 0.00000 0.00000 0.00014 0.00016 -1.93820 Y16 1.47741 0.00000 0.00000 -0.00039 -0.00035 1.47706 Z16 2.73837 0.00000 0.00000 0.00019 0.00018 2.73856 X17 -1.93730 -0.00001 0.00000 -0.00044 -0.00036 -1.93767 Y17 -1.47599 0.00000 0.00000 -0.00039 -0.00035 -1.47635 Z17 2.73923 0.00000 0.00000 -0.00004 -0.00004 2.73919 X18 -0.12819 0.00000 0.00000 -0.00077 -0.00068 -0.12887 Y18 -2.23204 0.00000 0.00000 -0.00081 -0.00074 -2.23277 Z18 3.39186 0.00000 0.00000 0.00041 0.00038 3.39224 X19 -3.34827 0.00000 0.00000 -0.00100 -0.00089 -3.34917 Y19 -2.15430 0.00000 0.00000 -0.00021 -0.00021 -2.15451 Z19 4.10331 0.00000 0.00000 -0.00053 -0.00052 4.10279 X20 -0.13008 0.00000 0.00000 0.00040 0.00041 -0.12967 Y20 2.23513 0.00000 0.00000 -0.00078 -0.00071 2.23443 Z20 3.39134 0.00000 0.00000 -0.00006 -0.00008 3.39126 X21 -3.35047 0.00000 0.00000 0.00052 0.00054 -3.34993 Y21 2.15551 0.00000 0.00000 -0.00023 -0.00022 2.15529 Z21 4.10138 0.00000 0.00000 0.00050 0.00051 4.10189 X22 -5.45680 0.00001 0.00000 0.00024 0.00018 -5.45662 Y22 2.34525 0.00000 0.00000 0.00034 0.00031 2.34556 Z22 -2.76748 -0.00001 0.00000 0.00016 0.00019 -2.76729 X23 -5.45598 0.00000 0.00000 0.00021 0.00025 -5.45573 Y23 -2.34889 0.00000 0.00000 0.00041 0.00038 -2.34851 Z23 -2.76591 0.00000 0.00000 -0.00042 -0.00039 -2.76631 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.099118D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|C10H10O3|PCUSER|23-Mar-2011|0||# freq b 3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,1.479655,1.16 2634,-0.205076|O,2.054406,0.00023,0.408421|C,1.480004,-1.162424,-0.205 031|C,0.414356,-0.703683,-1.117462|C,0.414143,0.703555,-1.117563|H,0.1 12864,-1.33382,-1.93892|H,0.11267,1.333366,-1.939279|O,1.863921,2.2880 7,0.078825|O,1.86472,-2.287704,0.078877|C,-1.406149,1.371003,0.101328| C,-1.405725,-1.371362,0.102299|H,-1.27331,-2.444858,-0.004533|H,-1.274 286,2.444535,-0.006248|C,-2.336633,0.701729,-0.699054|C,-2.336407,-0.7 02932,-0.698582|C,-1.025738,0.781814,1.449085|C,-1.025177,-0.781061,1. 449539|H,-0.067835,-1.181143,1.794894|H,-1.77183,-1.140008,2.171378|H, -0.068835,1.182782,1.794621|H,-1.772992,1.140649,2.170356|H,-2.887616, 1.241055,-1.464489|H,-2.887182,-1.242978,-1.463658||Version=IA32W-G03R evE.01|State=1-A|HF=-612.4909815|RMSD=5.270e-009|RMSF=1.005e-005|ZeroP 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File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 14:46:36 2011.