Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5944. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO\ENDO -product-frequencycalc-631Gd.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 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 -0.09585 -0.17572 0. C -0.09962 1.16561 -0.00065 H -0.18382 -0.8112 0.8619 H -0.18755 1.80756 0.86489 C 1.33159 -0.27655 -2.02341 H 1.43195 -0.66703 -3.05122 H 2.20328 -0.65721 -1.46298 C 1.32932 1.26994 -2.0251 H 2.20306 1.65594 -1.47241 H 1.42228 1.66033 -3.05278 C -3.03926 0.49694 -1.13857 C -1.13254 -0.28134 -2.26565 C -1.13481 1.27685 -2.26909 H -2.84843 0.49767 -0.05773 H -1.10857 1.72843 -3.2755 H -4.0956 0.49716 -1.4407 C 0.0218 1.79755 -1.37184 H 0.00224 2.90245 -1.32723 C 0.02519 -0.80854 -1.37083 H 0.01357 -1.91542 -1.3202 O -2.42316 1.65208 -1.73986 O -2.42422 -0.65662 -1.74105 H -1.11643 -0.73639 -3.27451 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 -0.095847 -0.175719 0.000000 2 6 0 -0.099623 1.165609 -0.000652 3 1 0 -0.183825 -0.811196 0.861898 4 1 0 -0.187547 1.807560 0.864886 5 6 0 1.331586 -0.276553 -2.023411 6 1 0 1.431952 -0.667033 -3.051224 7 1 0 2.203283 -0.657211 -1.462979 8 6 0 1.329323 1.269942 -2.025096 9 1 0 2.203058 1.655937 -1.472409 10 1 0 1.422279 1.660326 -3.052781 11 6 0 -3.039258 0.496938 -1.138570 12 6 0 -1.132545 -0.281337 -2.265647 13 6 0 -1.134809 1.276852 -2.269088 14 1 0 -2.848431 0.497670 -0.057732 15 1 0 -1.108571 1.728428 -3.275504 16 1 0 -4.095603 0.497156 -1.440700 17 6 0 0.021795 1.797553 -1.371844 18 1 0 0.002240 2.902445 -1.327235 19 6 0 0.025190 -0.808537 -1.370826 20 1 0 0.013565 -1.915419 -1.320202 21 8 0 -2.423157 1.652083 -1.739861 22 8 0 -2.424218 -0.656617 -1.741053 23 1 0 -1.116426 -0.736388 -3.274509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 H 1.074448 2.158435 0.000000 4 H 2.165602 1.081197 2.618760 0.000000 5 C 2.478291 2.867010 3.302623 3.872150 0.000000 6 H 3.447539 3.874312 4.236041 4.907372 1.104060 7 H 2.767334 3.280922 3.335722 4.148507 1.104012 8 C 2.867413 2.480150 3.867232 3.307857 1.546498 9 H 3.287540 2.776478 4.151258 3.346779 2.190339 10 H 3.872368 3.446219 4.900275 4.238081 2.195296 11 C 3.226837 3.222333 3.723786 3.723416 4.526092 12 C 2.493803 2.879372 3.310945 3.880303 2.476013 13 C 2.887588 2.495954 3.881673 3.316738 2.925154 14 H 2.834344 2.829372 3.107890 3.106017 4.683573 15 H 3.921774 3.472665 4.941957 4.242332 3.397359 16 H 4.304234 4.299817 4.723955 4.722900 5.512945 17 C 2.406159 1.514683 3.440560 2.246527 2.538111 18 H 3.353546 2.187875 4.314864 2.457679 3.515373 19 C 1.514686 2.406285 2.242488 3.447844 1.554202 20 H 2.186655 3.353619 2.453534 4.321531 2.217558 21 O 3.432834 2.942841 4.225103 3.436107 4.230618 22 O 2.946836 3.428300 3.437820 4.226793 3.785530 23 H 3.475391 3.920410 4.240896 4.946623 2.787374 6 7 8 9 10 6 H 0.000000 7 H 1.765665 0.000000 8 C 2.194390 2.189452 0.000000 9 H 2.912637 2.313167 1.103571 0.000000 10 H 2.327379 2.916919 1.103258 1.762728 0.000000 11 C 5.000479 5.377874 4.524153 5.379276 4.992293 12 C 2.709712 3.451565 2.919781 3.938084 3.304051 13 C 3.313411 3.941227 2.476192 3.452500 2.701838 14 H 5.351561 5.369197 4.681939 5.372191 5.344254 15 H 3.498970 4.465971 2.777959 3.771378 2.541544 16 H 5.873925 6.403829 5.510766 6.404445 5.865049 17 C 3.298946 3.285279 1.553943 2.188167 2.192199 18 H 4.213952 4.187382 2.216579 2.533467 2.556733 19 C 2.196074 2.185287 2.539470 3.290450 3.297895 20 H 2.562563 2.529494 3.517758 4.191853 4.215715 21 O 4.686133 5.178171 3.782657 4.633942 4.063399 22 O 4.072678 4.635848 4.228638 5.179938 4.678076 23 H 2.559082 3.782642 3.401188 4.470991 3.498346 11 12 13 14 15 11 C 0.000000 12 C 2.347673 0.000000 13 C 2.348034 1.558194 0.000000 14 H 1.097554 2.902758 2.904087 0.000000 15 H 3.132189 2.249342 1.103396 3.859525 0.000000 16 H 1.098703 3.172744 3.171822 1.862267 3.715495 17 C 3.334076 2.540309 1.553676 3.413911 2.215046 18 H 3.882367 3.507823 2.196024 3.939658 2.531398 19 C 3.339019 1.555312 2.549769 3.418785 3.368887 20 H 3.895149 2.208542 3.522747 3.950677 4.284859 21 O 1.440656 2.383326 1.442471 2.084006 2.022911 22 O 1.439426 1.443764 2.383212 2.084683 3.126325 23 H 3.127396 1.106857 2.250410 3.856214 2.464828 16 17 18 19 20 16 H 0.000000 17 C 4.318419 0.000000 18 H 4.752958 1.105965 0.000000 19 C 4.323269 2.606093 3.711309 0.000000 20 H 4.766582 3.713341 4.817883 1.108100 0.000000 21 O 2.054368 2.476770 2.759750 3.490737 4.340599 22 O 2.053030 3.484573 4.327339 2.481884 2.775695 23 H 3.709445 3.366978 4.276026 2.220923 2.546823 21 22 23 21 O 0.000000 22 O 2.308700 0.000000 23 H 3.125297 2.016970 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.600231 -0.677513 1.472538 2 6 0 0.594526 0.663799 1.477448 3 1 0 0.507398 -1.316707 2.331172 4 1 0 0.499882 1.302006 2.345043 5 6 0 2.041327 -0.767880 -0.541661 6 1 0 2.149138 -1.153924 -1.570396 7 1 0 2.909799 -1.149643 0.023012 8 6 0 2.036847 0.778604 -0.536919 9 1 0 2.906304 1.163522 0.023215 10 1 0 2.136122 1.173405 -1.562323 11 6 0 -2.336455 -0.004268 0.317073 12 6 0 -0.421116 -0.775135 -0.800429 13 6 0 -0.425602 0.783050 -0.797394 14 1 0 -2.152873 -0.007779 1.399159 15 1 0 -0.393275 1.238860 -1.801722 16 1 0 -3.390752 -0.004281 0.007872 17 6 0 0.724215 1.301634 0.109745 18 1 0 0.702769 2.406302 0.158824 19 6 0 0.731358 -1.304430 0.099929 20 1 0 0.720989 -2.411529 0.145863 21 8 0 -1.718006 1.154246 -0.275257 22 8 0 -1.715732 -1.154427 -0.286073 23 1 0 -0.397585 -1.225947 -1.811047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0242750 1.1687864 1.0612807 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.2845592861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581024369 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.70D+01 3.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D+01 7.82D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-01 5.92D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.24D-04 2.13D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.33D-07 1.05D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.72D-10 3.11D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.61D-13 9.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.71 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14360 -19.14354 -10.27101 -10.24000 -10.23966 Alpha occ. eigenvalues -- -10.19489 -10.19412 -10.18908 -10.18882 -10.18406 Alpha occ. eigenvalues -- -10.18303 -1.06236 -0.97559 -0.86176 -0.74942 Alpha occ. eigenvalues -- -0.74872 -0.74096 -0.63560 -0.60859 -0.59338 Alpha occ. eigenvalues -- -0.59226 -0.52567 -0.49615 -0.49559 -0.47711 Alpha occ. eigenvalues -- -0.46077 -0.43132 -0.42517 -0.41241 -0.39976 Alpha occ. eigenvalues -- -0.38784 -0.37944 -0.37582 -0.34878 -0.34132 Alpha occ. eigenvalues -- -0.31756 -0.30662 -0.30473 -0.26230 -0.25406 Alpha occ. eigenvalues -- -0.23258 Alpha virt. eigenvalues -- 0.01493 0.07624 0.09081 0.11848 0.12061 Alpha virt. eigenvalues -- 0.13717 0.13925 0.14095 0.15920 0.16029 Alpha virt. eigenvalues -- 0.16502 0.18156 0.18314 0.19367 0.20289 Alpha virt. eigenvalues -- 0.20973 0.22035 0.22587 0.23148 0.23954 Alpha virt. eigenvalues -- 0.25401 0.28806 0.30673 0.34237 0.40851 Alpha virt. eigenvalues -- 0.41287 0.48238 0.50606 0.52708 0.53335 Alpha virt. eigenvalues -- 0.53557 0.56052 0.56496 0.57991 0.59798 Alpha virt. eigenvalues -- 0.60473 0.61469 0.63518 0.64267 0.65476 Alpha virt. eigenvalues -- 0.68575 0.68781 0.70604 0.73034 0.74928 Alpha virt. eigenvalues -- 0.79304 0.80559 0.81951 0.82157 0.84122 Alpha virt. eigenvalues -- 0.84310 0.85060 0.85247 0.85960 0.86839 Alpha virt. eigenvalues -- 0.88425 0.89105 0.90053 0.91551 0.93301 Alpha virt. eigenvalues -- 0.94713 0.95389 0.96993 0.98171 1.01831 Alpha virt. eigenvalues -- 1.05999 1.10921 1.11557 1.14498 1.17530 Alpha virt. eigenvalues -- 1.19116 1.21244 1.26265 1.28466 1.30212 Alpha virt. eigenvalues -- 1.39152 1.39412 1.48225 1.49187 1.50979 Alpha virt. eigenvalues -- 1.58383 1.62077 1.64107 1.68522 1.70242 Alpha virt. eigenvalues -- 1.70753 1.71071 1.74757 1.75128 1.75792 Alpha virt. eigenvalues -- 1.80501 1.82439 1.83512 1.86257 1.86819 Alpha virt. eigenvalues -- 1.92352 1.95594 1.96357 1.96548 1.98303 Alpha virt. eigenvalues -- 2.02633 2.03232 2.05758 2.05855 2.10144 Alpha virt. eigenvalues -- 2.10644 2.13566 2.20773 2.22045 2.23407 Alpha virt. eigenvalues -- 2.24010 2.27031 2.28692 2.30015 2.36224 Alpha virt. eigenvalues -- 2.39336 2.40601 2.43431 2.43580 2.46950 Alpha virt. eigenvalues -- 2.47874 2.54130 2.59173 2.61533 2.65748 Alpha virt. eigenvalues -- 2.66285 2.69391 2.69441 2.70197 2.74526 Alpha virt. eigenvalues -- 2.78018 2.84217 2.86881 2.89188 2.92540 Alpha virt. eigenvalues -- 2.97414 3.13664 4.00519 4.17208 4.18031 Alpha virt. eigenvalues -- 4.26822 4.29855 4.42714 4.42863 4.56361 Alpha virt. eigenvalues -- 4.56711 4.71841 4.97983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945335 0.660375 0.369434 -0.046539 -0.030922 0.005261 2 C 0.660375 4.945115 -0.046904 0.368732 -0.030942 0.000952 3 H 0.369434 -0.046904 0.589028 -0.006056 0.003165 -0.000186 4 H -0.046539 0.368732 -0.006056 0.589463 -0.000080 0.000019 5 C -0.030922 -0.030942 0.003165 -0.000080 5.118857 0.360810 6 H 0.005261 0.000952 -0.000186 0.000019 0.360810 0.608735 7 H -0.004720 0.002211 0.000544 -0.000017 0.365634 -0.037286 8 C -0.030613 -0.031075 -0.000074 0.003153 0.350700 -0.033392 9 H 0.002150 -0.004647 -0.000016 0.000535 -0.031419 0.004493 10 H 0.000934 0.005293 0.000019 -0.000185 -0.033325 -0.009165 11 C -0.000014 0.000029 -0.000139 -0.000144 -0.000067 -0.000005 12 C -0.027268 -0.027491 0.002273 0.000107 -0.036861 -0.004729 13 C -0.027299 -0.027178 0.000110 0.002258 -0.015364 0.001417 14 H 0.001920 0.001949 0.000389 0.000398 -0.000100 -0.000003 15 H 0.000693 0.005536 0.000017 -0.000171 0.000291 -0.000359 16 H 0.000414 0.000416 -0.000002 -0.000003 0.000013 0.000000 17 C -0.042449 0.359158 0.005210 -0.044094 -0.043485 0.001168 18 H 0.005948 -0.036111 -0.000129 -0.005889 0.005154 -0.000149 19 C 0.358372 -0.042350 -0.044288 0.005145 0.324580 -0.035717 20 H -0.036452 0.005932 -0.005874 -0.000128 -0.035586 -0.001911 21 O -0.001090 0.005901 -0.000031 0.000200 0.000223 0.000001 22 O 0.005840 -0.001101 0.000210 -0.000030 0.002976 0.000062 23 H 0.005516 0.000709 -0.000170 0.000017 0.000243 0.005255 7 8 9 10 11 12 1 C -0.004720 -0.030613 0.002150 0.000934 -0.000014 -0.027268 2 C 0.002211 -0.031075 -0.004647 0.005293 0.000029 -0.027491 3 H 0.000544 -0.000074 -0.000016 0.000019 -0.000139 0.002273 4 H -0.000017 0.003153 0.000535 -0.000185 -0.000144 0.000107 5 C 0.365634 0.350700 -0.031419 -0.033325 -0.000067 -0.036861 6 H -0.037286 -0.033392 0.004493 -0.009165 -0.000005 -0.004729 7 H 0.590109 -0.031475 -0.010826 0.004509 0.000002 0.003878 8 C -0.031475 5.118480 0.365888 0.361001 -0.000069 -0.015592 9 H -0.010826 0.365888 0.589555 -0.037618 0.000002 0.000223 10 H 0.004509 0.361001 -0.037618 0.609203 -0.000005 0.001408 11 C 0.000002 -0.000069 0.000002 -0.000005 4.661564 -0.055027 12 C 0.003878 -0.015592 0.000223 0.001408 -0.055027 4.901779 13 C 0.000220 -0.036744 0.003849 -0.004842 -0.054522 0.325201 14 H 0.000002 -0.000100 0.000002 -0.000003 0.353605 0.001189 15 H 0.000019 0.000270 -0.000223 0.005424 0.006208 -0.032641 16 H 0.000000 0.000013 0.000000 0.000000 0.363676 0.003365 17 C 0.001567 0.324666 -0.025089 -0.036097 -0.000126 -0.047002 18 H -0.000130 -0.035436 -0.002496 -0.001883 -0.000362 0.005082 19 C -0.025501 -0.043460 0.001607 0.001148 -0.000163 0.340975 20 H -0.002417 0.005118 -0.000129 -0.000146 -0.000345 -0.034889 21 O 0.000001 0.003016 -0.000064 0.000066 0.254362 -0.035621 22 O -0.000063 0.000224 0.000001 0.000001 0.255027 0.237885 23 H -0.000216 0.000297 0.000019 -0.000362 0.006337 0.365563 13 14 15 16 17 18 1 C -0.027299 0.001920 0.000693 0.000414 -0.042449 0.005948 2 C -0.027178 0.001949 0.005536 0.000416 0.359158 -0.036111 3 H 0.000110 0.000389 0.000017 -0.000002 0.005210 -0.000129 4 H 0.002258 0.000398 -0.000171 -0.000003 -0.044094 -0.005889 5 C -0.015364 -0.000100 0.000291 0.000013 -0.043485 0.005154 6 H 0.001417 -0.000003 -0.000359 0.000000 0.001168 -0.000149 7 H 0.000220 0.000002 0.000019 0.000000 0.001567 -0.000130 8 C -0.036744 -0.000100 0.000270 0.000013 0.324666 -0.035436 9 H 0.003849 0.000002 -0.000223 0.000000 -0.025089 -0.002496 10 H -0.004842 -0.000003 0.005424 0.000000 -0.036097 -0.001883 11 C -0.054522 0.353605 0.006208 0.363676 -0.000126 -0.000362 12 C 0.325201 0.001189 -0.032641 0.003365 -0.047002 0.005082 13 C 4.898721 0.001079 0.366049 0.003315 0.341209 -0.035980 14 H 0.001079 0.656200 -0.000478 -0.058787 0.002726 0.000102 15 H 0.366049 -0.000478 0.616085 0.000180 -0.057757 -0.003886 16 H 0.003315 -0.058787 0.000180 0.611328 -0.000404 -0.000002 17 C 0.341209 0.002726 -0.057757 -0.000404 5.078945 0.368926 18 H -0.035980 0.000102 -0.003886 -0.000002 0.368926 0.605352 19 C -0.046610 0.002693 0.002750 -0.000398 0.006355 0.000137 20 H 0.004873 0.000099 -0.000142 -0.000003 0.000123 0.000002 21 O 0.238692 -0.048824 -0.042641 -0.033937 -0.051649 0.000571 22 O -0.035400 -0.048674 0.002176 -0.034091 -0.000025 -0.000061 23 H -0.032597 -0.000474 -0.004846 0.000170 0.002813 -0.000149 19 20 21 22 23 1 C 0.358372 -0.036452 -0.001090 0.005840 0.005516 2 C -0.042350 0.005932 0.005901 -0.001101 0.000709 3 H -0.044288 -0.005874 -0.000031 0.000210 -0.000170 4 H 0.005145 -0.000128 0.000200 -0.000030 0.000017 5 C 0.324580 -0.035586 0.000223 0.002976 0.000243 6 H -0.035717 -0.001911 0.000001 0.000062 0.005255 7 H -0.025501 -0.002417 0.000001 -0.000063 -0.000216 8 C -0.043460 0.005118 0.003016 0.000224 0.000297 9 H 0.001607 -0.000129 -0.000064 0.000001 0.000019 10 H 0.001148 -0.000146 0.000066 0.000001 -0.000362 11 C -0.000163 -0.000345 0.254362 0.255027 0.006337 12 C 0.340975 -0.034889 -0.035621 0.237885 0.365563 13 C -0.046610 0.004873 0.238692 -0.035400 -0.032597 14 H 0.002693 0.000099 -0.048824 -0.048674 -0.000474 15 H 0.002750 -0.000142 -0.042641 0.002176 -0.004846 16 H -0.000398 -0.000003 -0.033937 -0.034091 0.000170 17 C 0.006355 0.000123 -0.051649 -0.000025 0.002813 18 H 0.000137 0.000002 0.000571 -0.000061 -0.000149 19 C 5.077314 0.369286 0.000018 -0.050887 -0.057160 20 H 0.369286 0.604487 -0.000058 0.000483 -0.003823 21 O 0.000018 -0.000058 8.277174 -0.047407 0.002211 22 O -0.050887 0.000483 -0.047407 8.277027 -0.043320 23 H -0.057160 -0.003823 0.002211 -0.043320 0.617204 Mulliken charges: 1 1 C -0.114826 2 C -0.114509 3 H 0.133471 4 H 0.133310 5 C -0.274492 6 H 0.134731 7 H 0.143956 8 C -0.274797 9 H 0.144202 10 H 0.134626 11 C 0.210174 12 C 0.128194 13 C 0.129544 14 H 0.135088 15 H 0.137443 16 H 0.144738 17 C -0.144690 18 H 0.131390 19 C -0.143847 20 H 0.131498 21 O -0.521114 22 O -0.520853 23 H 0.136764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018645 2 C 0.018801 5 C 0.004195 8 C 0.004030 11 C 0.490000 12 C 0.264958 13 C 0.266987 17 C -0.013300 19 C -0.012349 21 O -0.521114 22 O -0.520853 APT charges: 1 1 C -0.039073 2 C -0.034828 3 H 0.017421 4 H 0.015745 5 C 0.096575 6 H -0.044799 7 H -0.045909 8 C 0.096253 9 H -0.045722 10 H -0.044902 11 C 0.785752 12 C 0.416818 13 C 0.416053 14 H -0.074210 15 H -0.063879 16 H -0.064212 17 C 0.055386 18 H -0.044494 19 C 0.056691 20 H -0.044374 21 O -0.672855 22 O -0.672479 23 H -0.064956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021652 2 C -0.019083 5 C 0.005867 8 C 0.005629 11 C 0.647330 12 C 0.351862 13 C 0.352174 17 C 0.010892 19 C 0.012316 21 O -0.672855 22 O -0.672479 Electronic spatial extent (au): = 1342.1939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6577 Y= -0.0010 Z= 0.1640 Tot= 1.6658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0505 YY= -66.7306 ZZ= -62.0271 XY= -0.0021 XZ= -2.0434 YZ= -0.0577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1144 YY= -1.7945 ZZ= 2.9090 XY= -0.0021 XZ= -2.0434 YZ= -0.0577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9444 YYY= -0.0438 ZZZ= -1.9076 XYY= 6.9800 XXY= -0.0654 XXZ= 3.2843 XZZ= -5.6158 YZZ= 0.0468 YYZ= 1.9317 XYZ= 0.0266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.5523 YYYY= -450.2254 ZZZZ= -350.4275 XXXY= 0.2688 XXXZ= -4.5846 YYYX= -0.1881 YYYZ= -0.2400 ZZZX= 1.6599 ZZZY= -0.0004 XXYY= -251.4873 XXZZ= -221.5901 YYZZ= -128.0514 XXYZ= -0.1103 YYXZ= 1.1485 ZZXY= -0.0366 N-N= 6.732845592861D+02 E-N=-2.511787414269D+03 KE= 4.958029118548D+02 Exact polarizability: 92.397 -0.047 88.683 -4.320 0.047 85.052 Approx polarizability: 122.574 -0.179 144.715 -5.691 0.088 126.364 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 --- -0.0007 -0.0006 0.0007 33.2516 48.5800 65.0311 Low frequencies --- 129.3756 213.1894 241.7232 Diagonal vibrational polarizability: 11.5818305 3.8673497 5.4543745 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 -- 124.7378 212.7417 241.7128 Red. masses -- 4.9788 3.3990 1.8817 Frc consts -- 0.0456 0.0906 0.0648 IR Inten -- 0.0403 1.0950 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 -0.03 0.20 0.00 0.11 -0.03 -0.07 -0.02 2 6 -0.06 -0.13 0.04 0.20 0.00 0.11 0.03 -0.07 0.02 3 1 0.12 -0.19 -0.07 0.50 0.00 0.14 -0.05 -0.09 -0.04 4 1 -0.10 -0.18 0.07 0.47 0.01 0.13 0.05 -0.09 0.04 5 6 0.01 0.07 -0.10 -0.06 0.00 -0.05 0.08 0.00 0.14 6 1 -0.07 0.21 -0.16 -0.17 0.00 -0.06 0.37 -0.17 0.23 7 1 0.06 0.01 -0.22 -0.01 0.00 -0.14 -0.02 0.19 0.42 8 6 -0.01 0.07 0.11 -0.06 0.00 -0.04 -0.08 0.00 -0.14 9 1 -0.06 0.01 0.23 -0.01 -0.01 -0.12 0.02 0.19 -0.43 10 1 0.07 0.21 0.16 -0.16 0.00 -0.05 -0.37 -0.17 -0.24 11 6 0.00 0.16 0.00 -0.12 0.00 -0.16 0.00 0.03 0.00 12 6 -0.02 -0.04 0.05 0.00 0.00 0.07 0.01 0.04 -0.02 13 6 0.02 -0.04 -0.05 0.00 0.00 0.07 -0.01 0.04 0.02 14 1 0.00 0.41 0.00 -0.21 0.00 -0.14 -0.01 0.06 0.00 15 1 0.18 -0.09 -0.06 0.10 -0.01 0.07 0.03 0.07 0.04 16 1 0.00 0.08 0.00 -0.09 0.00 -0.25 0.00 -0.01 -0.01 17 6 -0.07 -0.04 0.07 -0.01 0.00 0.09 -0.01 -0.01 0.03 18 1 -0.13 -0.04 0.13 -0.01 0.00 0.09 0.01 -0.01 0.08 19 6 0.07 -0.04 -0.07 -0.01 0.00 0.09 0.01 -0.01 -0.03 20 1 0.13 -0.04 -0.13 -0.01 0.00 0.09 -0.01 -0.01 -0.08 21 8 -0.04 0.03 -0.29 -0.06 0.00 -0.10 -0.04 0.02 -0.04 22 8 0.04 0.03 0.28 -0.07 0.00 -0.10 0.03 0.02 0.04 23 1 -0.18 -0.09 0.06 0.10 0.01 0.07 -0.02 0.07 -0.03 4 5 6 A A A Frequencies -- 258.9052 346.1099 353.2055 Red. masses -- 2.5293 2.3741 4.6487 Frc consts -- 0.0999 0.1676 0.3417 IR Inten -- 12.8175 1.4055 0.2030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.10 -0.01 -0.07 0.04 -0.07 0.04 2 6 0.02 0.00 0.03 0.08 -0.01 -0.08 -0.07 -0.07 -0.02 3 1 0.15 0.00 0.04 0.44 0.00 -0.03 0.05 -0.04 0.07 4 1 0.14 0.00 0.04 0.37 0.00 -0.05 -0.17 -0.04 -0.05 5 6 -0.03 0.00 0.04 0.09 0.01 0.14 0.03 0.16 0.02 6 1 -0.01 0.00 0.04 0.33 0.01 0.16 0.10 0.12 0.04 7 1 -0.04 0.00 0.06 -0.04 0.01 0.34 0.05 0.26 0.06 8 6 -0.03 0.00 0.04 0.08 0.01 0.13 -0.06 0.16 -0.06 9 1 -0.04 0.00 0.05 -0.05 0.02 0.32 -0.04 0.26 -0.15 10 1 -0.02 0.00 0.04 0.30 0.00 0.15 -0.20 0.12 -0.08 11 6 0.18 0.00 0.17 -0.07 0.01 0.01 0.01 0.12 0.00 12 6 0.00 0.00 -0.03 -0.07 0.00 -0.05 -0.04 -0.18 0.06 13 6 -0.01 0.01 -0.03 -0.07 -0.02 -0.06 0.06 -0.17 -0.04 14 1 0.66 0.00 0.09 -0.10 0.00 0.02 0.01 0.01 0.00 15 1 0.04 0.02 -0.02 -0.13 -0.02 -0.06 0.06 -0.26 -0.09 16 1 0.07 0.00 0.61 -0.06 0.02 -0.02 0.01 0.31 0.00 17 6 -0.04 0.00 0.02 -0.04 -0.01 -0.09 -0.06 -0.06 -0.03 18 1 -0.04 0.00 0.02 -0.07 -0.01 -0.09 -0.27 -0.06 -0.02 19 6 -0.04 0.00 0.02 -0.03 0.00 -0.08 0.07 -0.06 0.06 20 1 -0.04 0.00 0.02 -0.03 0.00 -0.09 0.28 -0.06 0.05 21 8 -0.06 -0.02 -0.14 -0.04 0.01 0.04 0.21 0.04 0.10 22 8 -0.06 0.03 -0.14 -0.07 0.00 0.02 -0.20 0.05 -0.11 23 1 0.04 -0.02 -0.02 -0.13 -0.02 -0.04 -0.02 -0.26 0.10 7 8 9 A A A Frequencies -- 409.4207 470.9907 571.7686 Red. masses -- 4.2356 3.6184 4.0296 Frc consts -- 0.4183 0.4729 0.7762 IR Inten -- 0.3527 1.4294 1.2686 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.03 0.05 0.02 0.00 0.00 0.14 0.16 -0.12 2 6 -0.26 -0.03 -0.05 0.00 0.00 -0.01 -0.15 0.15 0.13 3 1 0.53 0.01 0.11 -0.51 0.00 -0.05 0.34 0.02 -0.20 4 1 -0.51 0.00 -0.10 -0.50 0.00 -0.06 -0.32 0.03 0.20 5 6 0.08 -0.13 -0.02 0.18 0.00 -0.05 0.04 -0.07 -0.04 6 1 0.01 -0.12 -0.03 0.17 -0.02 -0.04 0.29 -0.08 -0.01 7 1 0.14 -0.07 -0.08 0.17 -0.01 -0.04 -0.10 -0.06 0.19 8 6 -0.09 -0.13 0.01 0.17 -0.01 -0.05 -0.03 -0.08 0.03 9 1 -0.14 -0.07 0.05 0.15 0.01 -0.03 0.11 -0.06 -0.20 10 1 -0.05 -0.12 0.01 0.17 0.02 -0.04 -0.29 -0.08 0.00 11 6 0.01 0.04 0.00 -0.12 0.00 0.05 0.00 0.00 0.00 12 6 0.09 0.07 0.04 -0.03 0.00 0.09 -0.09 -0.03 -0.08 13 6 -0.08 0.07 -0.04 -0.04 0.00 0.09 0.09 -0.03 0.08 14 1 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.01 0.00 15 1 -0.14 0.05 -0.05 -0.05 -0.03 0.08 0.20 0.03 0.11 16 1 0.01 -0.03 -0.01 -0.15 0.00 0.18 0.00 0.14 0.00 17 6 -0.13 -0.04 -0.05 0.14 -0.02 0.01 0.03 0.05 0.16 18 1 0.00 -0.04 -0.03 0.20 -0.01 0.01 0.07 0.06 -0.02 19 6 0.12 -0.04 0.06 0.15 0.01 0.01 -0.03 0.06 -0.16 20 1 0.00 -0.04 0.04 0.20 0.01 0.01 -0.06 0.07 0.02 21 8 -0.05 0.10 0.06 -0.17 -0.01 -0.06 0.10 -0.08 -0.03 22 8 0.07 0.10 -0.06 -0.17 0.02 -0.06 -0.11 -0.08 0.03 23 1 0.15 0.05 0.05 -0.03 0.03 0.09 -0.20 0.03 -0.11 10 11 12 A A A Frequencies -- 638.7708 647.9972 706.9569 Red. masses -- 5.5120 4.1543 2.0008 Frc consts -- 1.3251 1.0278 0.5892 IR Inten -- 0.7093 0.1263 43.5054 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.24 -0.14 0.11 -0.06 0.17 0.00 0.04 2 6 0.08 0.02 -0.22 0.15 0.11 0.10 0.13 0.00 0.04 3 1 -0.32 0.25 -0.10 -0.41 0.07 -0.12 -0.67 -0.04 -0.07 4 1 -0.23 -0.22 -0.08 0.37 0.12 0.13 -0.62 0.02 -0.06 5 6 -0.12 -0.05 0.07 0.17 -0.08 -0.08 -0.08 0.01 0.04 6 1 0.04 0.05 0.05 0.13 0.02 -0.12 0.01 0.00 0.05 7 1 -0.08 0.08 0.10 0.26 -0.01 -0.17 -0.11 0.04 0.11 8 6 -0.15 0.03 0.09 -0.17 -0.09 0.08 -0.07 -0.01 0.04 9 1 -0.13 -0.08 0.13 -0.27 0.00 0.17 -0.09 -0.04 0.10 10 1 0.00 -0.05 0.07 -0.13 0.02 0.12 0.01 0.00 0.05 11 6 0.00 0.01 -0.01 0.00 0.09 0.00 0.03 0.00 -0.03 12 6 0.08 -0.06 0.16 0.05 -0.09 -0.08 -0.05 0.00 -0.06 13 6 0.07 0.04 0.18 -0.07 -0.10 0.04 -0.04 0.01 -0.07 14 1 0.02 0.01 -0.01 0.00 0.05 0.00 0.05 0.00 -0.03 15 1 0.08 -0.14 0.10 0.00 -0.05 0.08 -0.02 0.05 -0.05 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.00 -0.02 17 6 0.00 0.28 0.01 -0.15 -0.09 0.04 0.00 -0.04 -0.01 18 1 0.03 0.28 0.02 -0.13 -0.08 -0.15 -0.01 -0.04 -0.01 19 6 0.03 -0.29 -0.01 0.15 -0.04 -0.04 -0.01 0.05 -0.01 20 1 0.06 -0.29 0.05 0.12 -0.03 0.14 -0.02 0.05 -0.02 21 8 -0.01 0.00 -0.02 -0.04 0.07 0.04 0.02 0.05 0.01 22 8 -0.01 0.01 -0.03 0.04 0.06 -0.03 0.01 -0.06 0.01 23 1 0.07 0.12 0.08 -0.01 -0.08 -0.10 -0.03 -0.05 -0.04 13 14 15 A A A Frequencies -- 726.4780 793.9313 799.9180 Red. masses -- 8.0917 2.9617 4.9227 Frc consts -- 2.5162 1.0999 1.8559 IR Inten -- 2.4921 3.5227 4.2033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.01 0.01 -0.04 -0.06 -0.04 0.07 2 6 -0.06 0.00 0.01 -0.01 0.00 -0.03 0.04 -0.04 -0.08 3 1 0.30 0.03 0.07 0.00 -0.09 -0.12 -0.21 0.03 0.10 4 1 0.27 -0.02 0.06 -0.02 0.08 -0.10 0.26 0.04 -0.12 5 6 0.06 0.00 -0.02 -0.03 0.03 -0.04 0.17 -0.05 -0.05 6 1 0.01 0.00 -0.03 0.23 -0.14 0.05 0.06 0.01 -0.08 7 1 0.09 -0.01 -0.07 -0.20 0.10 0.27 0.28 0.04 -0.16 8 6 0.05 0.00 -0.02 -0.01 -0.03 -0.05 -0.17 -0.05 0.04 9 1 0.08 0.01 -0.06 -0.17 -0.11 0.25 -0.31 0.03 0.20 10 1 0.01 0.00 -0.03 0.23 0.14 0.05 -0.02 0.03 0.09 11 6 0.13 0.00 -0.11 0.05 0.00 -0.04 0.00 -0.05 0.00 12 6 -0.08 -0.15 0.03 0.02 0.10 0.19 -0.01 0.22 0.10 13 6 -0.08 0.15 0.03 0.01 -0.13 0.19 0.01 0.20 -0.06 14 1 0.43 0.00 -0.19 0.13 0.00 -0.05 0.01 0.03 0.00 15 1 0.02 0.02 -0.03 0.15 -0.34 0.11 0.07 0.21 -0.07 16 1 0.11 0.00 0.06 0.04 -0.02 0.01 0.00 0.29 0.00 17 6 0.03 0.05 0.02 -0.05 -0.14 -0.06 -0.08 0.02 -0.05 18 1 0.13 0.06 0.08 -0.12 -0.14 -0.16 0.14 0.03 0.07 19 6 0.03 -0.06 0.02 -0.06 0.14 -0.07 0.07 0.05 0.04 20 1 0.14 -0.06 0.09 -0.11 0.14 -0.15 -0.16 0.05 -0.09 21 8 -0.05 0.44 0.02 0.02 0.05 -0.03 0.19 -0.12 -0.05 22 8 -0.05 -0.43 0.02 0.04 -0.04 -0.03 -0.18 -0.13 0.05 23 1 0.01 -0.02 -0.03 0.16 0.29 0.12 -0.04 0.27 0.09 16 17 18 A A A Frequencies -- 851.0663 853.1833 879.5895 Red. masses -- 2.0482 2.6807 1.8748 Frc consts -- 0.8741 1.1497 0.8546 IR Inten -- 0.0798 7.1407 8.9388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.10 -0.01 -0.03 -0.12 0.04 0.00 -0.01 2 6 0.00 0.01 0.09 0.01 -0.03 0.13 0.02 0.00 -0.01 3 1 -0.08 0.02 0.12 -0.13 -0.29 -0.32 -0.16 0.06 0.02 4 1 -0.07 0.00 0.10 0.14 -0.27 0.32 -0.10 -0.04 0.00 5 6 0.04 -0.09 -0.11 -0.02 -0.05 0.00 0.10 -0.10 0.02 6 1 0.42 -0.33 0.02 -0.03 -0.14 0.03 -0.17 0.14 -0.10 7 1 -0.08 0.19 0.26 -0.09 -0.12 0.07 0.16 -0.34 -0.24 8 6 0.04 0.09 -0.11 0.03 -0.04 -0.01 0.10 0.10 0.03 9 1 -0.08 -0.18 0.26 0.11 -0.11 -0.07 0.16 0.35 -0.24 10 1 0.41 0.34 0.02 0.05 -0.12 -0.04 -0.19 -0.13 -0.10 11 6 0.02 0.00 -0.02 0.00 -0.04 0.00 0.02 0.00 -0.01 12 6 -0.01 -0.03 -0.02 0.07 -0.02 0.16 -0.03 0.08 0.01 13 6 -0.01 0.03 -0.01 -0.07 -0.01 -0.17 -0.02 -0.08 0.02 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.02 15 1 -0.03 0.03 -0.01 -0.16 -0.24 -0.27 0.02 -0.17 -0.02 16 1 0.03 0.00 -0.03 0.00 -0.06 0.00 0.01 -0.01 0.00 17 6 -0.06 0.09 0.00 -0.05 0.15 0.01 -0.09 0.03 0.01 18 1 -0.16 0.09 0.04 -0.05 0.15 0.01 -0.38 0.02 -0.01 19 6 -0.06 -0.10 0.00 0.04 0.13 -0.01 -0.09 -0.03 0.01 20 1 -0.17 -0.11 0.04 0.02 0.13 -0.01 -0.38 -0.03 -0.01 21 8 0.01 -0.02 0.01 0.03 0.02 0.02 0.01 0.02 0.00 22 8 0.01 0.02 0.01 -0.03 0.02 -0.02 0.02 -0.02 0.00 23 1 -0.04 -0.01 -0.03 0.15 -0.24 0.26 0.01 0.17 -0.02 19 20 21 A A A Frequencies -- 890.5484 938.4192 948.8332 Red. masses -- 3.7182 1.4487 4.3957 Frc consts -- 1.7374 0.7517 2.3316 IR Inten -- 52.5028 4.2776 10.5719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.12 0.00 0.03 -0.03 0.00 0.01 2 6 0.00 -0.04 0.02 -0.13 0.00 -0.04 0.02 0.00 -0.01 3 1 0.04 -0.12 -0.08 -0.63 0.05 -0.02 0.13 0.06 0.07 4 1 -0.06 -0.12 0.07 0.72 0.05 0.02 -0.14 -0.01 -0.02 5 6 -0.05 -0.03 0.08 -0.01 0.01 -0.02 0.07 0.06 -0.04 6 1 -0.34 -0.11 0.08 0.10 0.01 -0.01 0.19 0.20 -0.09 7 1 0.04 -0.10 -0.11 -0.07 0.02 0.07 0.00 -0.02 0.01 8 6 0.05 -0.02 -0.08 0.01 0.00 0.02 0.01 -0.04 0.07 9 1 -0.03 -0.08 0.09 0.06 0.00 -0.06 0.06 0.11 -0.11 10 1 0.32 -0.11 -0.09 -0.10 0.02 0.01 -0.20 -0.07 0.03 11 6 0.00 0.33 0.00 0.00 0.04 0.00 0.23 0.09 -0.20 12 6 0.05 0.00 -0.09 0.00 -0.01 0.01 -0.19 -0.09 0.15 13 6 -0.05 -0.01 0.10 0.01 0.00 -0.01 -0.24 0.07 0.03 14 1 0.01 0.15 0.00 0.00 0.01 0.00 0.19 0.03 -0.19 15 1 -0.20 0.15 0.17 -0.04 0.02 0.00 -0.39 -0.01 -0.01 16 1 0.00 0.42 0.00 0.00 0.02 0.00 0.23 0.05 -0.19 17 6 -0.08 0.08 -0.03 0.02 -0.01 0.01 0.07 0.00 0.01 18 1 -0.17 0.08 -0.01 0.04 -0.01 0.04 0.36 0.00 0.06 19 6 0.07 0.08 0.03 -0.02 -0.01 -0.01 -0.06 -0.02 -0.02 20 1 0.14 0.08 0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.00 21 8 -0.02 -0.15 0.04 -0.02 -0.02 0.01 0.01 -0.15 0.03 22 8 0.02 -0.15 -0.04 0.02 -0.01 -0.01 0.06 0.08 -0.01 23 1 0.19 0.16 -0.16 0.04 -0.01 0.01 -0.11 -0.08 0.14 22 23 24 A A A Frequencies -- 950.8455 961.2054 1011.0183 Red. masses -- 2.7341 2.4063 2.3952 Frc consts -- 1.4564 1.3099 1.4425 IR Inten -- 18.2685 0.1013 0.0166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.02 -0.04 0.14 -0.05 -0.03 0.15 2 6 0.04 0.00 -0.01 -0.02 0.04 0.14 0.05 -0.03 -0.15 3 1 0.19 0.03 0.07 0.00 -0.08 0.13 0.04 0.18 0.31 4 1 -0.22 0.06 -0.08 0.04 0.08 0.14 -0.04 0.14 -0.29 5 6 0.03 0.00 -0.10 -0.03 0.06 0.03 -0.03 -0.05 -0.07 6 1 0.34 0.07 -0.09 0.01 0.27 -0.05 0.19 -0.13 -0.02 7 1 -0.06 0.10 0.12 0.01 0.00 -0.08 -0.23 -0.13 0.19 8 6 -0.06 0.03 0.09 -0.03 -0.06 0.03 0.03 -0.06 0.07 9 1 0.04 0.06 -0.09 0.01 0.00 -0.07 0.23 -0.15 -0.18 10 1 -0.33 0.15 0.11 0.02 -0.28 -0.05 -0.18 -0.12 0.02 11 6 -0.09 0.16 0.07 -0.02 0.00 0.01 0.00 0.00 0.00 12 6 0.13 0.01 0.06 -0.01 0.07 0.00 0.00 -0.04 -0.02 13 6 0.03 -0.05 -0.13 -0.01 -0.07 0.01 0.00 -0.05 0.02 14 1 -0.07 0.06 0.07 0.02 0.00 0.00 0.00 0.01 0.00 15 1 -0.16 -0.09 -0.15 -0.09 -0.35 -0.12 0.04 -0.07 0.01 16 1 -0.08 0.10 0.07 -0.02 0.00 0.02 0.00 -0.03 0.00 17 6 0.11 -0.02 0.02 0.04 0.11 -0.13 -0.07 0.11 0.09 18 1 0.26 -0.01 0.04 0.12 0.12 -0.39 -0.26 0.10 0.28 19 6 -0.11 -0.02 -0.02 0.05 -0.11 -0.13 0.07 0.11 -0.08 20 1 -0.38 -0.01 -0.08 0.13 -0.12 -0.38 0.26 0.10 -0.29 21 8 -0.06 -0.02 0.04 0.01 0.01 -0.01 0.00 0.01 0.00 22 8 0.04 -0.10 -0.04 0.01 -0.01 -0.01 0.00 0.01 0.00 23 1 0.33 -0.06 0.10 -0.10 0.35 -0.13 -0.04 -0.06 -0.01 25 26 27 A A A Frequencies -- 1028.2437 1035.4190 1058.5226 Red. masses -- 3.7914 2.3131 5.0916 Frc consts -- 2.3618 1.4611 3.3613 IR Inten -- 0.1095 20.1551 6.6054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.05 0.01 -0.01 0.05 0.04 -0.03 0.04 2 6 0.02 0.08 0.05 0.01 0.02 0.04 -0.04 -0.03 -0.05 3 1 0.01 0.22 0.05 -0.07 -0.19 -0.09 -0.02 -0.11 -0.02 4 1 -0.01 0.18 -0.03 -0.09 0.20 -0.10 0.05 -0.12 0.02 5 6 -0.15 0.03 0.00 0.02 0.02 0.00 0.04 0.01 -0.01 6 1 0.08 -0.03 0.05 0.05 0.28 -0.09 0.00 0.04 -0.03 7 1 -0.29 -0.01 0.18 -0.10 -0.28 -0.02 0.06 0.01 -0.04 8 6 0.15 0.03 0.00 0.03 -0.02 0.00 -0.04 0.02 0.01 9 1 0.30 -0.05 -0.18 -0.08 0.27 -0.02 -0.05 -0.01 0.04 10 1 -0.09 0.00 -0.03 0.05 -0.28 -0.10 -0.02 0.09 0.05 11 6 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.10 0.00 12 6 0.17 0.09 0.05 0.13 -0.13 0.05 0.28 -0.06 -0.20 13 6 -0.19 0.07 -0.05 0.10 0.13 0.06 -0.30 -0.08 0.19 14 1 0.01 0.13 0.00 -0.05 0.01 0.01 0.01 0.23 0.00 15 1 -0.16 0.14 -0.03 0.09 0.39 0.18 -0.25 -0.29 0.09 16 1 0.00 0.20 0.00 0.02 0.01 -0.04 0.00 0.16 0.00 17 6 -0.08 -0.18 0.07 -0.10 -0.02 -0.09 0.12 0.08 -0.02 18 1 -0.23 -0.19 0.19 -0.06 -0.01 -0.14 0.34 0.08 -0.03 19 6 0.09 -0.18 -0.06 -0.09 0.01 -0.10 -0.10 0.08 0.03 20 1 0.23 -0.19 -0.18 -0.05 0.01 -0.16 -0.33 0.08 0.05 21 8 0.07 -0.02 -0.02 -0.04 -0.01 0.01 0.11 0.05 -0.07 22 8 -0.07 -0.02 0.02 -0.05 0.02 0.02 -0.10 0.05 0.07 23 1 0.15 0.19 0.02 0.10 -0.38 0.16 0.22 -0.23 -0.12 28 29 30 A A A Frequencies -- 1065.8701 1088.6092 1119.5959 Red. masses -- 2.9559 5.8119 1.7465 Frc consts -- 1.9786 4.0580 1.2898 IR Inten -- 6.0340 220.5289 0.5980 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.00 -0.01 0.02 0.01 0.03 0.01 2 6 0.03 -0.01 -0.03 0.00 0.01 0.01 -0.01 0.03 -0.01 3 1 -0.10 0.31 0.17 -0.02 -0.09 -0.05 -0.02 0.22 0.15 4 1 -0.12 -0.31 0.17 -0.02 0.09 -0.05 0.02 0.14 -0.09 5 6 0.08 0.23 -0.04 0.01 -0.05 0.00 0.05 0.00 0.12 6 1 0.17 0.31 -0.06 0.02 0.03 -0.03 -0.31 0.09 0.04 7 1 0.12 0.32 -0.05 -0.08 -0.23 0.03 0.19 -0.13 -0.20 8 6 0.07 -0.23 -0.05 0.01 0.05 0.00 -0.05 0.01 -0.12 9 1 0.10 -0.32 -0.04 -0.08 0.23 0.02 -0.20 -0.11 0.20 10 1 0.19 -0.30 -0.06 0.02 -0.03 -0.03 0.29 0.10 -0.04 11 6 -0.04 0.00 0.05 -0.20 0.00 0.30 0.00 0.01 0.00 12 6 0.00 0.01 -0.02 -0.17 -0.13 0.08 0.01 -0.03 0.04 13 6 -0.01 -0.01 -0.02 -0.17 0.13 0.08 -0.01 -0.03 -0.04 14 1 -0.06 0.00 0.05 -0.49 0.01 0.33 0.00 0.04 0.00 15 1 0.09 0.02 0.00 0.02 0.05 0.03 0.00 -0.13 -0.09 16 1 -0.02 0.00 0.00 -0.03 0.01 -0.21 0.00 -0.09 0.00 17 6 -0.12 0.04 0.08 -0.01 -0.01 -0.04 0.03 -0.01 0.11 18 1 -0.12 0.03 0.03 0.17 0.00 0.08 0.15 -0.03 0.40 19 6 -0.13 -0.03 0.08 -0.01 0.01 -0.04 -0.02 -0.01 -0.12 20 1 -0.14 -0.03 0.03 0.17 0.01 0.07 -0.13 -0.02 -0.43 21 8 0.03 0.02 -0.01 0.21 0.04 -0.16 0.00 0.00 0.01 22 8 0.03 -0.01 -0.01 0.21 -0.04 -0.16 0.00 0.00 -0.01 23 1 0.10 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.14 0.09 31 32 33 A A A Frequencies -- 1143.2834 1182.6703 1202.0043 Red. masses -- 1.0733 1.5031 1.1374 Frc consts -- 0.8265 1.2387 0.9682 IR Inten -- 0.2928 24.3021 9.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 2 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 3 1 -0.02 0.50 0.35 0.00 0.00 0.00 -0.02 0.09 0.05 4 1 -0.02 -0.51 0.35 0.00 0.00 0.00 -0.03 -0.09 0.04 5 6 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 6 1 -0.04 -0.09 0.02 -0.04 -0.04 0.02 0.06 0.06 -0.04 7 1 -0.08 -0.11 0.04 0.05 0.07 -0.02 -0.18 -0.28 0.08 8 6 0.00 0.02 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 9 1 -0.06 0.13 0.03 0.05 -0.08 -0.02 -0.18 0.29 0.08 10 1 -0.06 0.08 0.02 -0.04 0.04 0.02 0.06 -0.07 -0.04 11 6 0.00 0.00 0.00 0.16 0.00 0.09 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.02 0.00 0.03 -0.02 -0.02 13 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.03 0.02 -0.02 14 1 -0.01 0.00 0.00 -0.60 -0.01 0.23 -0.05 -0.01 0.02 15 1 0.04 0.13 0.07 -0.04 -0.05 -0.01 -0.03 -0.36 -0.19 16 1 0.01 0.00 -0.01 0.36 0.01 -0.61 0.02 0.01 -0.02 17 6 0.01 -0.03 -0.03 0.01 0.00 0.00 -0.05 -0.01 0.00 18 1 0.06 -0.02 -0.28 -0.06 0.00 -0.03 0.35 -0.02 0.29 19 6 0.01 0.03 -0.02 0.01 0.00 0.00 -0.04 0.01 0.01 20 1 0.07 0.02 -0.22 -0.06 0.00 -0.03 0.34 0.02 0.28 21 8 0.00 0.00 0.00 -0.06 0.01 -0.02 -0.02 -0.01 0.01 22 8 0.00 0.00 0.00 -0.06 -0.01 -0.02 -0.02 0.01 0.01 23 1 0.04 -0.12 0.06 -0.04 0.04 -0.01 -0.03 0.33 -0.17 34 35 36 A A A Frequencies -- 1218.3751 1230.9991 1281.0200 Red. masses -- 1.0567 1.2663 1.1951 Frc consts -- 0.9242 1.1306 1.1555 IR Inten -- 0.0266 1.9205 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.02 3 1 0.00 -0.01 -0.01 0.04 0.11 0.07 0.00 0.06 0.03 4 1 0.00 -0.02 0.01 0.04 -0.11 0.07 0.00 0.05 -0.02 5 6 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.05 0.01 -0.04 6 1 0.01 -0.01 0.00 0.31 0.42 -0.14 -0.09 -0.37 0.09 7 1 0.00 0.01 0.00 -0.07 -0.03 0.03 0.11 0.40 -0.02 8 6 0.00 0.00 0.00 -0.05 0.03 -0.01 0.05 0.01 0.05 9 1 0.00 0.02 0.00 -0.07 0.03 0.03 -0.07 0.35 0.00 10 1 0.00 -0.01 0.00 0.31 -0.43 -0.15 0.08 -0.36 -0.09 11 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 13 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.03 14 1 -0.01 0.69 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 15 1 0.03 0.06 0.03 -0.02 0.07 0.04 0.08 -0.18 -0.05 16 1 0.00 -0.71 -0.01 0.02 0.00 -0.02 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.08 -0.02 -0.01 -0.05 -0.01 -0.01 18 1 0.00 0.00 -0.03 -0.29 -0.04 0.28 0.33 -0.01 0.19 19 6 0.00 0.00 0.00 0.08 0.02 -0.01 0.05 0.00 0.00 20 1 0.01 0.00 0.04 -0.27 0.03 0.28 -0.37 0.00 -0.17 21 8 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.03 0.07 -0.03 -0.01 -0.07 0.04 -0.09 -0.16 0.04 37 38 39 A A A Frequencies -- 1284.0654 1304.1238 1332.1986 Red. masses -- 1.5496 1.3735 1.3672 Frc consts -- 1.5054 1.3763 1.4296 IR Inten -- 1.6082 0.7828 0.2753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.02 0.05 2 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.02 -0.05 3 1 0.03 -0.15 -0.09 0.00 -0.05 0.00 0.01 -0.17 -0.09 4 1 0.03 0.14 -0.09 0.00 -0.05 0.01 -0.01 -0.20 0.11 5 6 -0.01 0.01 -0.04 -0.05 -0.01 0.05 0.00 0.01 0.00 6 1 0.13 0.06 -0.04 0.16 0.39 -0.07 -0.08 -0.11 0.04 7 1 -0.25 -0.30 0.13 -0.09 -0.13 0.02 0.04 0.09 -0.02 8 6 0.00 -0.01 -0.03 0.05 0.00 -0.05 0.00 0.01 0.00 9 1 -0.27 0.36 0.14 0.09 -0.14 -0.02 -0.03 0.07 0.01 10 1 0.15 -0.12 -0.06 -0.15 0.37 0.07 0.07 -0.10 -0.03 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.09 -0.03 -0.01 0.00 -0.01 0.03 -0.08 0.06 13 6 -0.04 -0.10 -0.03 0.00 0.00 0.01 -0.02 -0.08 -0.06 14 1 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 -0.19 0.00 15 1 0.22 0.25 0.14 0.16 -0.07 -0.02 0.00 0.55 0.22 16 1 0.04 0.00 -0.05 0.00 0.01 0.00 0.00 -0.08 0.00 17 6 0.01 0.04 0.09 -0.10 0.00 0.01 -0.01 0.01 0.02 18 1 0.23 0.06 -0.22 0.47 0.02 -0.18 0.18 0.01 0.03 19 6 0.01 -0.04 0.09 0.10 0.00 -0.02 0.00 0.01 -0.03 20 1 0.16 -0.06 -0.25 -0.47 0.02 0.19 -0.17 0.01 0.02 21 8 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.02 -0.01 22 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 23 1 0.19 -0.24 0.13 -0.14 -0.07 0.02 -0.04 0.56 -0.22 40 41 42 A A A Frequencies -- 1347.1701 1361.6253 1367.5147 Red. masses -- 1.3113 1.2347 1.2277 Frc consts -- 1.4022 1.3487 1.3527 IR Inten -- 0.2388 1.6652 1.5130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.07 0.00 0.00 0.02 0.00 0.00 0.03 2 6 -0.01 -0.06 0.07 0.00 0.00 -0.02 0.00 0.00 -0.02 3 1 -0.03 0.39 0.26 0.01 -0.04 -0.01 0.00 -0.05 -0.01 4 1 0.03 0.42 -0.28 0.00 -0.04 0.01 -0.01 -0.06 0.02 5 6 0.03 0.04 -0.01 0.01 -0.01 0.00 0.02 0.05 -0.01 6 1 -0.13 -0.17 0.05 -0.03 -0.06 0.01 -0.15 -0.17 0.05 7 1 -0.11 -0.16 0.06 0.06 0.05 -0.03 -0.11 -0.13 0.07 8 6 -0.03 0.04 0.01 -0.03 0.05 0.02 -0.01 -0.01 0.00 9 1 0.11 -0.16 -0.06 0.12 -0.14 -0.07 -0.07 0.06 0.04 10 1 0.13 -0.17 -0.05 0.15 -0.17 -0.05 0.01 -0.03 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 -0.01 0.01 0.01 -0.03 0.01 0.07 0.04 0.03 13 6 0.00 -0.02 -0.01 -0.07 0.04 -0.03 -0.01 -0.02 -0.01 14 1 0.00 -0.06 0.00 -0.01 0.15 0.00 0.01 0.17 0.00 15 1 -0.13 0.12 0.05 0.84 -0.16 -0.10 -0.06 0.06 0.03 16 1 0.00 -0.06 0.00 0.01 0.19 -0.01 -0.01 0.21 0.01 17 6 -0.01 0.02 0.03 0.02 -0.02 0.02 0.02 0.01 0.03 18 1 0.15 0.04 -0.31 0.00 0.00 -0.21 -0.09 0.01 -0.08 19 6 0.01 0.02 -0.03 -0.02 0.01 -0.03 -0.01 -0.02 -0.03 20 1 -0.14 0.03 0.32 0.07 0.01 0.09 -0.02 -0.01 0.23 21 8 0.01 0.01 -0.01 -0.03 -0.03 0.04 -0.01 0.00 0.01 22 8 -0.01 0.01 0.01 0.01 0.00 0.00 0.03 -0.03 -0.04 23 1 0.09 0.11 -0.04 0.06 0.09 -0.04 -0.83 -0.18 0.11 43 44 45 A A A Frequencies -- 1378.6233 1391.5717 1421.3772 Red. masses -- 1.4186 1.4085 1.5372 Frc consts -- 1.5886 1.6070 1.8297 IR Inten -- 0.2891 0.0023 0.1041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.01 0.01 -0.01 0.03 0.07 2 6 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.09 3 1 -0.01 0.10 0.10 -0.01 0.02 0.01 0.01 -0.25 -0.13 4 1 0.01 0.11 -0.11 -0.01 -0.02 0.00 -0.01 -0.25 0.11 5 6 -0.07 -0.06 0.03 -0.01 -0.07 0.02 0.01 0.02 -0.01 6 1 0.08 0.13 -0.03 0.12 0.14 -0.05 -0.05 -0.13 0.04 7 1 0.26 0.44 -0.14 0.24 0.27 -0.14 -0.01 -0.05 -0.02 8 6 0.07 -0.07 -0.03 -0.01 0.07 0.02 -0.02 0.06 0.00 9 1 -0.27 0.45 0.15 0.22 -0.23 -0.13 0.06 -0.12 0.00 10 1 -0.09 0.13 0.04 0.11 -0.12 -0.05 0.18 -0.27 -0.10 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 12 6 0.02 0.00 0.02 0.01 0.08 0.01 -0.01 0.03 -0.02 13 6 -0.02 0.01 -0.02 0.01 -0.08 0.01 0.03 0.06 0.02 14 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.29 0.00 15 1 -0.02 -0.01 -0.03 -0.06 0.22 0.15 -0.34 -0.26 -0.14 16 1 0.00 0.02 0.00 0.01 0.01 -0.03 -0.01 -0.28 0.01 17 6 0.03 0.02 0.08 -0.07 0.00 -0.03 -0.01 -0.05 0.11 18 1 -0.18 0.04 -0.34 0.45 0.00 0.13 0.03 -0.04 -0.44 19 6 -0.02 0.02 -0.08 -0.07 0.00 -0.04 0.00 -0.02 -0.05 20 1 0.15 0.04 0.33 0.47 0.01 0.15 0.01 -0.02 0.16 21 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 23 1 0.05 0.02 0.02 -0.08 -0.25 0.16 0.15 -0.16 0.06 46 47 48 A A A Frequencies -- 1424.1544 1426.5276 1529.2894 Red. masses -- 1.4688 1.2939 1.0779 Frc consts -- 1.7552 1.5513 1.4852 IR Inten -- 1.1771 6.7033 0.6203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.01 0.01 0.03 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 3 1 0.00 0.03 -0.01 0.00 -0.08 -0.03 0.00 0.02 0.01 4 1 0.00 0.07 -0.06 0.00 -0.10 0.05 0.00 0.02 -0.01 5 6 -0.02 -0.07 -0.01 0.01 0.03 0.00 -0.04 0.04 0.02 6 1 0.21 0.25 -0.10 -0.08 -0.13 0.05 0.42 -0.23 0.15 7 1 0.08 0.13 -0.02 -0.01 -0.04 -0.02 0.15 -0.24 -0.42 8 6 -0.01 0.05 -0.01 0.00 0.00 0.00 0.04 0.04 -0.02 9 1 0.05 -0.08 -0.01 -0.02 0.00 0.02 -0.14 -0.24 0.41 10 1 0.16 -0.17 -0.07 -0.01 -0.03 -0.01 -0.42 -0.23 -0.14 11 6 -0.01 -0.04 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 12 6 0.02 -0.07 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 13 6 0.04 0.04 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 14 1 -0.03 0.26 0.01 0.01 0.61 0.00 0.00 -0.01 0.00 15 1 -0.29 -0.08 -0.07 -0.25 0.06 0.03 0.03 0.01 0.00 16 1 -0.02 0.23 0.05 0.00 0.51 -0.01 0.00 0.00 0.00 17 6 -0.02 -0.03 0.08 -0.01 0.00 0.01 0.01 0.01 -0.01 18 1 0.06 -0.02 -0.34 0.05 0.00 0.01 -0.01 0.01 0.01 19 6 -0.01 0.05 0.11 0.02 -0.02 -0.06 -0.01 0.01 0.01 20 1 0.03 0.03 -0.48 -0.07 -0.01 0.18 0.01 0.01 -0.01 21 8 -0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 22 8 0.02 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 23 1 -0.30 0.25 -0.14 0.42 -0.01 0.02 -0.03 0.01 0.00 49 50 51 A A A Frequencies -- 1540.2677 1550.1097 1676.6452 Red. masses -- 1.0938 1.0977 5.4848 Frc consts -- 1.5288 1.5540 9.0844 IR Inten -- 2.6082 2.6119 1.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.44 0.05 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.44 0.05 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.08 -0.40 4 1 0.00 0.00 0.01 0.00 0.00 0.01 0.04 0.11 -0.42 5 6 0.00 0.00 0.00 0.05 -0.04 -0.02 0.01 0.01 -0.01 6 1 -0.01 0.02 -0.01 -0.41 0.23 -0.15 -0.08 0.01 -0.01 7 1 -0.01 0.01 0.02 -0.14 0.24 0.41 -0.03 0.00 0.07 8 6 0.00 0.00 0.00 0.05 0.04 -0.02 0.01 -0.01 -0.01 9 1 -0.01 -0.01 0.02 -0.13 -0.25 0.41 -0.03 0.00 0.07 10 1 -0.01 -0.02 -0.01 -0.41 -0.24 -0.15 -0.08 -0.01 -0.01 11 6 -0.06 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 14 1 0.69 0.00 -0.09 -0.03 0.00 0.00 0.04 0.00 0.00 15 1 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.05 0.02 0.01 16 1 0.17 0.00 -0.69 -0.01 0.00 0.03 0.01 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 18 1 0.00 0.00 -0.01 0.02 0.01 0.01 0.03 0.08 -0.30 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 20 1 0.00 0.00 -0.01 0.02 0.00 0.01 0.03 -0.08 -0.30 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.05 -0.02 0.01 52 53 54 A A A Frequencies -- 2965.7267 2973.2174 2982.9229 Red. masses -- 1.0867 1.0816 1.0688 Frc consts -- 5.6314 5.6334 5.6033 IR Inten -- 14.9686 14.6911 28.7410 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 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 -0.01 0.00 0.00 -0.02 0.02 0.02 -0.03 0.02 0.02 6 1 0.00 -0.01 -0.03 0.02 -0.12 -0.34 0.03 -0.14 -0.39 7 1 0.06 -0.03 0.04 0.22 -0.09 0.16 0.27 -0.11 0.18 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 -0.02 9 1 -0.01 0.00 0.00 -0.07 -0.03 -0.05 -0.33 -0.14 -0.23 10 1 0.00 0.00 0.01 -0.01 -0.04 0.11 -0.03 -0.16 0.44 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.03 0.06 0.00 -0.02 -0.04 0.00 0.01 0.01 13 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 -0.06 0.13 0.00 0.06 -0.13 0.00 -0.04 0.10 16 1 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 0.00 0.03 0.00 0.00 0.03 0.00 -0.01 0.39 0.02 19 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 20 1 0.01 0.61 -0.02 0.00 0.67 -0.02 0.00 -0.34 0.01 21 8 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 1 0.02 -0.31 -0.71 -0.01 0.22 0.50 0.00 -0.07 -0.16 55 56 57 A A A Frequencies -- 2988.6350 2997.2588 3005.5317 Red. masses -- 1.0794 1.0700 1.1044 Frc consts -- 5.6802 5.6637 5.8780 IR Inten -- 75.8803 21.5169 4.7365 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.02 -0.02 -0.02 0.02 -0.02 -0.01 -0.03 0.00 -0.06 6 1 -0.03 0.13 0.37 -0.02 0.12 0.33 -0.05 0.17 0.46 7 1 -0.26 0.11 -0.18 -0.23 0.10 -0.16 0.44 -0.19 0.29 8 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.03 0.00 0.05 9 1 -0.05 -0.02 -0.04 -0.34 -0.15 -0.24 -0.41 -0.18 -0.26 10 1 0.00 0.00 0.01 -0.03 -0.18 0.49 0.04 0.13 -0.34 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 -0.01 0.00 -0.02 0.04 0.00 0.00 -0.01 14 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 15 1 -0.01 -0.07 0.15 0.02 0.20 -0.45 0.00 -0.05 0.12 16 1 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 17 6 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 -0.01 0.79 0.03 0.01 -0.25 -0.01 0.00 -0.09 -0.01 19 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.19 -0.01 0.00 0.11 -0.01 0.00 0.00 0.00 21 8 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 1 0.00 0.07 0.15 0.00 -0.02 -0.04 0.00 0.02 0.05 58 59 60 A A A Frequencies -- 3007.5558 3018.0226 3029.3242 Red. masses -- 1.0834 1.0500 1.1049 Frc consts -- 5.7737 5.6347 5.9742 IR Inten -- 89.5115 62.3519 61.2998 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.03 0.00 -0.05 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.15 0.39 7 1 -0.21 0.09 -0.14 0.03 -0.01 0.02 0.36 -0.16 0.23 8 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.07 9 1 -0.16 -0.07 -0.10 0.03 0.01 0.02 0.43 0.19 0.28 10 1 -0.02 -0.09 0.25 0.00 0.01 -0.03 -0.05 -0.19 0.50 11 6 0.01 0.00 -0.01 0.04 0.00 -0.04 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.03 -0.06 0.00 -0.01 0.01 0.00 0.00 -0.01 14 1 0.03 0.00 0.14 0.14 0.00 0.70 0.00 0.00 0.00 15 1 -0.02 -0.32 0.71 0.01 0.07 -0.16 0.00 -0.04 0.09 16 1 -0.14 0.00 -0.05 -0.64 0.00 -0.20 -0.01 0.00 0.00 17 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.35 -0.02 0.00 0.05 0.00 0.00 -0.01 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 8 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 1 0.00 0.07 0.15 0.00 -0.03 -0.06 0.00 0.02 0.04 61 62 63 A A A Frequencies -- 3097.7079 3246.7076 3314.5142 Red. masses -- 1.1229 1.0912 1.0959 Frc consts -- 6.3485 6.7771 7.0936 IR Inten -- 52.3442 11.3601 16.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.06 -0.07 2 6 0.00 0.00 0.00 0.01 -0.05 -0.07 0.00 -0.01 -0.01 3 1 0.00 0.00 0.00 0.01 0.09 -0.13 -0.08 -0.58 0.79 4 1 0.00 0.00 0.00 -0.09 0.58 0.79 -0.01 0.09 0.12 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 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 0.00 0.00 11 6 -0.07 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.70 0.00 0.20 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 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19 6 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 -0.02 0.00 21 8 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 1 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 891.549431544.115571700.53144 X 0.99970 0.00014 -0.02464 Y -0.00016 1.00000 -0.00067 Z 0.02464 0.00068 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09715 0.05609 0.05093 Rotational constants (GHZ): 2.02427 1.16879 1.06128 Zero-point vibrational energy 521603.9 (Joules/Mol) 124.66631 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.47 306.09 347.77 372.51 497.97 (Kelvin) 508.18 589.06 677.65 822.65 919.05 932.32 1017.15 1045.24 1142.29 1150.90 1224.49 1227.54 1265.53 1281.30 1350.17 1365.16 1368.05 1382.96 1454.63 1479.41 1489.74 1522.98 1533.55 1566.26 1610.85 1644.93 1701.60 1729.41 1752.97 1771.13 1843.10 1847.48 1876.34 1916.73 1938.27 1959.07 1967.55 1983.53 2002.16 2045.04 2049.04 2052.45 2200.30 2216.10 2230.26 2412.32 4267.01 4277.79 4291.76 4299.97 4312.38 4324.28 4327.20 4342.26 4358.52 4456.91 4671.28 4768.84 Zero-point correction= 0.198668 (Hartree/Particle) Thermal correction to Energy= 0.206633 Thermal correction to Enthalpy= 0.207577 Thermal correction to Gibbs Free Energy= 0.166198 Sum of electronic and zero-point Energies= -500.382356 Sum of electronic and thermal Energies= -500.374391 Sum of electronic and thermal Enthalpies= -500.373447 Sum of electronic and thermal Free Energies= -500.414826 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.664 33.943 87.090 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.239 Vibrational 127.887 27.981 16.883 Vibration 1 0.610 1.928 3.026 Vibration 2 0.644 1.821 2.020 Vibration 3 0.658 1.776 1.790 Vibration 4 0.668 1.748 1.669 Vibration 5 0.724 1.583 1.184 Vibration 6 0.729 1.569 1.152 Vibration 7 0.774 1.450 0.929 Vibration 8 0.828 1.314 0.735 Vibration 9 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.358384D-76 -76.445651 -176.022617 Total V=0 0.861555D+15 14.935283 34.389760 Vib (Bot) 0.887602D-90 -90.051782 -207.351891 Vib (Bot) 1 0.163646D+01 0.213907 0.492538 Vib (Bot) 2 0.932571D+00 -0.030318 -0.069810 Vib (Bot) 3 0.810579D+00 -0.091205 -0.210006 Vib (Bot) 4 0.750607D+00 -0.124587 -0.286873 Vib (Bot) 5 0.534407D+00 -0.272128 -0.626597 Vib (Bot) 6 0.521268D+00 -0.282939 -0.651492 Vib (Bot) 7 0.432315D+00 -0.364199 -0.838600 Vib (Bot) 8 0.357828D+00 -0.446326 -1.027704 Vib (Bot) 9 0.268704D+00 -0.570726 -1.314145 Vib (V=0) 0.213379D+02 1.329152 3.060486 Vib (V=0) 1 0.221115D+01 0.344617 0.793511 Vib (V=0) 2 0.155815D+01 0.192610 0.443502 Vib (V=0) 3 0.145239D+01 0.162082 0.373208 Vib (V=0) 4 0.140189D+01 0.146715 0.337824 Vib (V=0) 5 0.123184D+01 0.090555 0.208510 Vib (V=0) 6 0.122230D+01 0.087178 0.200736 Vib (V=0) 7 0.116098D+01 0.064825 0.149266 Vib (V=0) 8 0.111485D+01 0.047216 0.108720 Vib (V=0) 9 0.106763D+01 0.028420 0.065440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547711D+06 5.738551 13.213503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465401 0.004631468 -0.009011348 2 6 -0.000190257 -0.001427500 -0.005900077 3 1 -0.000447164 -0.001521425 0.009449469 4 1 -0.000229912 -0.001526100 0.005697154 5 6 0.009130709 -0.008391408 -0.001336149 6 1 -0.001611139 0.000843646 0.003803729 7 1 -0.004998937 0.001153364 -0.002737573 8 6 0.008384250 0.008348350 -0.001285140 9 1 -0.005027497 -0.001180839 -0.002177198 10 1 -0.001449297 -0.001017111 0.003145103 11 6 0.019854960 0.000165788 -0.023583798 12 6 -0.014096785 -0.008381248 0.002674036 13 6 -0.012027762 0.004901783 0.006702788 14 1 -0.007205458 -0.000038280 -0.000656528 15 1 0.005854573 -0.004850409 0.003609796 16 1 0.001331784 0.000036469 0.008614135 17 6 0.000935216 0.001380013 -0.004541727 18 1 0.000107485 -0.008004952 -0.001052340 19 6 0.000785531 -0.000395564 -0.004455652 20 1 -0.000793190 0.009408447 -0.002049257 21 8 -0.002650923 -0.012572793 0.004418317 22 8 -0.002221967 0.012736204 0.005369159 23 1 0.007031181 0.005702096 0.005303102 ------------------------------------------------------------------- Cartesian Forces: Max 0.023583798 RMS 0.006585268 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 --- 0.00286 0.00477 0.00495 0.00743 0.01104 Eigenvalues --- 0.01785 0.02472 0.04083 0.04359 0.04459 Eigenvalues --- 0.04685 0.04716 0.04861 0.04886 0.05000 Eigenvalues --- 0.05165 0.05679 0.05741 0.06118 0.06393 Eigenvalues --- 0.07060 0.07722 0.07780 0.09288 0.10009 Eigenvalues --- 0.10561 0.12553 0.13001 0.13985 0.14482 Eigenvalues --- 0.15632 0.15664 0.16733 0.17322 0.19614 Eigenvalues --- 0.21351 0.23892 0.26015 0.28639 0.34831 Eigenvalues --- 0.36824 0.37097 0.40617 0.48261 0.49594 Eigenvalues --- 0.50329 0.53674 0.54363 0.55359 0.59597 Eigenvalues --- 0.69807 0.73463 0.73537 0.75005 0.76165 Eigenvalues --- 0.80988 0.82169 0.85972 0.87936 0.88602 Eigenvalues --- 0.90820 0.96847 1.44433 Quadratic step=3.906D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.957D-03. Angle between NR and scaled steps= 14.41 degrees. Angle between quadratic step and forces= 56.63 degrees. Linear search not attempted -- first point. TrRot= -0.000996 0.000684 -0.001616 -1.569778 -0.000195 1.569923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.18112 -0.00047 0.00000 0.01907 0.01812 -0.16300 Y1 -0.33206 0.00463 0.00000 0.00539 0.00605 -0.32601 Z1 0.00000 -0.00901 0.00000 0.00382 0.00227 0.00227 X2 -0.18826 -0.00019 0.00000 0.02490 0.02358 -0.16468 Y2 2.20268 -0.00143 0.00000 0.00043 0.00109 2.20377 Z2 -0.00123 -0.00590 0.00000 0.00471 0.00267 0.00143 X3 -0.34738 -0.00045 0.00000 0.04081 0.04003 -0.30735 Y3 -1.53294 -0.00152 0.00000 0.05508 0.05605 -1.47689 Z3 1.62875 0.00945 0.00000 0.06968 0.06835 1.69710 X4 -0.35441 -0.00023 0.00000 0.04314 0.04166 -0.31276 Y4 3.41579 -0.00153 0.00000 -0.05939 -0.05842 3.35737 Z4 1.63440 0.00570 0.00000 0.06288 0.06061 1.69500 X5 2.51633 0.00913 0.00000 0.00405 0.00313 2.51946 Y5 -0.52261 -0.00839 0.00000 -0.00807 -0.00777 -0.53037 Z5 -3.82369 -0.00134 0.00000 -0.01982 -0.02133 -3.84503 X6 2.70600 -0.00161 0.00000 -0.04042 -0.04122 2.66477 Y6 -1.26051 0.00084 0.00000 -0.01043 -0.01049 -1.27100 Z6 -5.76598 0.00380 0.00000 -0.00929 -0.01066 -5.77663 X7 4.16360 -0.00500 0.00000 -0.01734 -0.01815 4.14546 Y7 -1.24195 0.00115 0.00000 -0.02191 -0.02117 -1.26312 Z7 -2.76463 -0.00274 0.00000 -0.03319 -0.03456 -2.79918 X8 2.51206 0.00838 0.00000 0.00603 0.00469 2.51674 Y8 2.39984 0.00835 0.00000 0.00939 0.00969 2.40953 Z8 -3.82688 -0.00129 0.00000 -0.01880 -0.02088 -3.84776 X9 4.16318 -0.00503 0.00000 -0.01787 -0.01933 4.14385 Y9 3.12927 -0.00118 0.00000 0.01809 0.01883 3.14810 Z9 -2.78245 -0.00218 0.00000 -0.02313 -0.02536 -2.80781 X10 2.68772 -0.00145 0.00000 -0.03083 -0.03228 2.65543 Y10 3.13756 -0.00102 0.00000 0.00914 0.00909 3.14665 Z10 -5.76892 0.00315 0.00000 -0.00999 -0.01222 -5.78114 X11 -5.74337 0.01985 0.00000 0.00974 0.00861 -5.73475 Y11 0.93908 0.00017 0.00000 -0.00049 -0.00108 0.93800 Z11 -2.15159 -0.02358 0.00000 -0.07043 -0.07223 -2.22382 X12 -2.14020 -0.01410 0.00000 -0.02597 -0.02689 -2.16708 Y12 -0.53165 -0.00838 0.00000 -0.00004 -0.00050 -0.53215 Z12 -4.28145 0.00267 0.00000 0.04272 0.04121 -4.24025 X13 -2.14448 -0.01203 0.00000 -0.02198 -0.02333 -2.16781 Y13 2.41290 0.00490 0.00000 -0.00655 -0.00700 2.40590 Z13 -4.28795 0.00670 0.00000 0.04808 0.04599 -4.24196 X14 -5.38275 -0.00721 0.00000 -0.10895 -0.11008 -5.49284 Y14 0.94046 -0.00004 0.00000 -0.00066 -0.00081 0.93965 Z14 -0.10910 -0.00066 0.00000 -0.04684 -0.04864 -0.15774 X15 -2.09490 0.00585 0.00000 0.08939 0.08793 -2.00696 Y15 3.26625 -0.00485 0.00000 -0.07428 -0.07508 3.19117 Z15 -6.18981 0.00361 0.00000 0.03510 0.03286 -6.15695 X16 -7.73957 0.00133 0.00000 -0.01138 -0.01251 -7.75208 Y16 0.93949 0.00004 0.00000 -0.00143 -0.00240 0.93709 Z16 -2.72253 0.00861 0.00000 0.02198 0.02019 -2.70234 X17 0.04119 0.00094 0.00000 0.00290 0.00141 0.04260 Y17 3.39688 0.00138 0.00000 -0.01205 -0.01186 3.38502 Z17 -2.59241 -0.00454 0.00000 0.00443 0.00215 -2.59026 X18 0.00423 0.00011 0.00000 0.00243 0.00064 0.00488 Y18 5.48483 -0.00800 0.00000 -0.03457 -0.03437 5.45046 Z18 -2.50811 -0.00105 0.00000 -0.01271 -0.01539 -2.52350 X19 0.04760 0.00079 0.00000 -0.00158 -0.00235 0.04525 Y19 -1.52791 -0.00040 0.00000 0.01928 0.01946 -1.50845 Z19 -2.59049 -0.00446 0.00000 0.00286 0.00154 -2.58895 X20 0.02563 -0.00079 0.00000 -0.01377 -0.01425 0.01139 Y20 -3.61962 0.00941 0.00000 0.04567 0.04587 -3.57375 Z20 -2.49482 -0.00205 0.00000 -0.02459 -0.02551 -2.52033 X21 -4.57910 -0.00265 0.00000 -0.01529 -0.01674 -4.59584 Y21 3.12198 -0.01257 0.00000 -0.02691 -0.02753 3.09445 Z21 -3.28786 0.00442 0.00000 -0.01285 -0.01507 -3.30293 X22 -4.58111 -0.00222 0.00000 -0.01255 -0.01337 -4.59448 Y22 -1.24083 0.01274 0.00000 0.02142 0.02079 -1.22003 Z22 -3.29011 0.00537 0.00000 -0.00784 -0.00922 -3.29933 X23 -2.10974 0.00703 0.00000 0.10150 0.10070 -2.00904 Y23 -1.39157 0.00570 0.00000 0.07236 0.07156 -1.32001 Z23 -6.18792 0.00530 0.00000 0.03460 0.03324 -6.15469 Item Value Threshold Converged? Maximum Force 0.023584 0.000450 NO RMS Force 0.006585 0.000300 NO Maximum Displacement 0.110082 0.001800 NO RMS Displacement 0.036106 0.001200 NO Predicted change in Energy=-4.693460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C9H12O2|KS5214|25- Nov-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.09584665,-0.17571885,0.|C,-0.0996 2307,1.16560892,-0.00065196|H,-0.18382451,-0.81119612,0.86189768|H,-0. 18754661,1.80755961,0.86488597|C,1.33158579,-0.27655255,-2.02341126|H, 1.43195224,-0.66703309,-3.05122422|H,2.20328295,-0.65721074,-1.4629785 5|C,1.32932273,1.26994246,-2.02509568|H,2.20305807,1.65593747,-1.47240 926|H,1.4222791,1.66032562,-3.05278113|C,-3.0392579,0.49693769,-1.1385 7004|C,-1.13254457,-0.28133663,-2.26564738|C,-1.13480894,1.27685238,-2 .26908797|H,-2.84843098,0.49767008,-0.05773237|H,-1.10857072,1.7284276 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FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 14 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 10:03:21 2016.