Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4708. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\Exo\Exo_Product_HF _Freq.chk Default route: MaxDisk=10GB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------- Exo_Product_HF_Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09926 1.29374 -0.03959 C 2.33541 0.65966 -0.64735 C 2.33538 -0.65978 -0.64731 C 1.09921 -1.29377 -0.03952 C -0.11579 -0.76762 -0.85113 C -1.42653 -1.15295 -0.19381 O -2.11186 0.00003 0.14795 C -1.42648 1.15298 -0.19383 C -0.11577 0.76759 -0.85116 C 0.97998 0.77933 1.42021 C 0.97993 -0.77928 1.42025 H 1.12038 2.3729 -0.0693 H 3.13507 1.26248 -1.02782 H 3.13502 -1.26265 -1.02775 H 1.12029 -2.37294 -0.06917 H -0.09223 -1.18272 -1.84887 O -1.85647 -2.236 0.04449 O -1.85636 2.23606 0.04449 H -0.09221 1.18265 -1.84892 H 0.08096 1.17044 1.88084 H 1.82091 1.15477 1.98708 H 0.08087 -1.17031 1.88088 H 1.82081 -1.15474 1.98716 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 1.099264 1.293737 -0.039589 2 6 0 2.335411 0.659659 -0.647350 3 6 0 2.335384 -0.659778 -0.647313 4 6 0 1.099209 -1.293771 -0.039519 5 6 0 -0.115792 -0.767622 -0.851133 6 6 0 -1.426529 -1.152949 -0.193813 7 8 0 -2.111861 0.000034 0.147952 8 6 0 -1.426484 1.152982 -0.193834 9 6 0 -0.115766 0.767591 -0.851160 10 6 0 0.979985 0.779327 1.420208 11 6 0 0.979932 -0.779276 1.420247 12 1 0 1.120384 2.372899 -0.069302 13 1 0 3.135075 1.262481 -1.027820 14 1 0 3.135024 -1.262654 -1.027748 15 1 0 1.120285 -2.372936 -0.069172 16 1 0 -0.092227 -1.182721 -1.848872 17 8 0 -1.856473 -2.236001 0.044486 18 8 0 -1.856360 2.236056 0.044488 19 1 0 -0.092212 1.182650 -1.848917 20 1 0 0.080959 1.170444 1.880839 21 1 0 1.820909 1.154766 1.987081 22 1 0 0.080866 -1.170306 1.880876 23 1 0 1.820814 -1.154743 1.987163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516406 0.000000 3 C 2.390301 1.319437 0.000000 4 C 2.587509 2.390302 1.516406 0.000000 5 C 2.526691 2.843774 2.461998 1.552991 0.000000 6 C 3.519899 4.200409 3.821108 2.534363 1.516107 7 O 3.467010 4.565724 4.565718 3.466994 2.360457 8 C 2.534365 3.821112 4.200403 3.519878 2.416335 9 C 1.552989 2.462003 2.843778 2.526686 1.535213 10 C 1.552369 2.475135 2.860554 2.538258 2.958508 11 C 2.538256 2.860562 2.475143 1.552369 2.521887 12 H 1.079777 2.178444 3.317747 3.666852 3.464428 13 H 2.263207 1.071268 2.116453 3.414076 3.836753 14 H 3.414076 2.116453 1.071268 2.263207 3.293031 15 H 3.666852 3.317748 2.178444 1.079777 2.171723 16 H 3.290289 3.275888 2.758715 2.169243 1.080901 17 O 4.604617 5.141534 4.531526 3.103371 2.447088 18 O 3.103345 4.531513 5.141513 4.604577 3.585219 19 H 2.169245 2.758738 3.275914 3.290299 2.190819 20 H 2.177197 3.425667 3.850155 3.285874 3.355366 21 H 2.155800 2.729482 3.239951 3.259339 3.937238 22 H 3.285853 3.850152 3.425672 2.177196 2.768520 23 H 3.259358 3.239989 2.729512 2.155802 3.457778 6 7 8 9 10 6 C 0.000000 7 O 1.384143 0.000000 8 C 2.305932 1.384142 0.000000 9 C 2.416336 2.360458 1.516108 0.000000 10 C 3.482824 3.432993 2.921616 2.521888 0.000000 11 C 2.921622 3.432964 3.482774 2.958486 1.558603 12 H 4.351307 4.015606 2.826701 2.171723 2.185823 13 H 5.228586 5.523273 4.638463 3.293037 3.297073 14 H 4.638453 5.523264 5.228581 3.836758 3.847904 15 H 2.826688 4.015582 4.351284 3.464424 3.489226 16 H 2.126140 3.076546 3.158307 2.190822 3.960575 17 O 1.189386 2.252950 3.424456 3.585221 4.362374 18 O 3.424456 2.252949 1.189386 2.447088 3.472682 19 H 3.158290 3.076531 2.126137 1.080901 3.464022 20 H 3.460471 3.030052 2.564558 2.768539 1.083236 21 H 4.541773 4.492491 3.911771 3.457777 1.081412 22 H 2.564542 3.029979 3.460375 3.355314 2.195837 23 H 3.911764 4.492454 4.541727 3.937231 2.183818 11 12 13 14 15 11 C 0.000000 12 H 3.489225 0.000000 13 H 3.847915 2.492140 0.000000 14 H 3.297083 4.265517 2.525135 0.000000 15 H 2.185823 4.745834 4.265518 2.492140 0.000000 16 H 3.464020 4.156889 4.131418 3.331033 2.460514 17 O 3.472745 5.487858 6.189085 5.197319 2.982073 18 O 4.362281 2.982060 5.197319 6.189069 5.487818 19 H 3.960565 2.460510 3.331059 4.131450 4.156901 20 H 2.195838 2.515820 4.218577 4.868999 4.175917 21 H 2.183818 2.490641 3.290633 4.081668 4.142913 22 H 1.083237 4.175894 4.869000 4.218590 2.515830 23 H 1.081412 4.142935 4.081714 3.290666 2.490632 16 17 18 19 20 16 H 0.000000 17 O 2.794059 0.000000 18 O 4.287775 4.472057 0.000000 19 H 2.365371 4.287746 2.794077 0.000000 20 H 4.413403 4.327783 2.874182 3.733794 0.000000 21 H 4.882465 5.366015 4.297111 4.286687 1.743261 22 H 3.733783 2.874251 4.327640 4.413356 2.340750 23 H 4.286686 4.297156 5.365922 4.882477 2.906010 21 22 23 21 H 0.000000 22 H 2.906026 0.000000 23 H 2.309510 1.743260 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099264 1.293737 -0.039589 2 6 0 2.335411 0.659659 -0.647350 3 6 0 2.335384 -0.659778 -0.647313 4 6 0 1.099209 -1.293771 -0.039519 5 6 0 -0.115792 -0.767622 -0.851133 6 6 0 -1.426529 -1.152949 -0.193813 7 8 0 -2.111861 0.000034 0.147952 8 6 0 -1.426484 1.152982 -0.193834 9 6 0 -0.115766 0.767591 -0.851160 10 6 0 0.979985 0.779327 1.420208 11 6 0 0.979932 -0.779276 1.420247 12 1 0 1.120384 2.372899 -0.069302 13 1 0 3.135075 1.262481 -1.027820 14 1 0 3.135024 -1.262654 -1.027748 15 1 0 1.120285 -2.372936 -0.069172 16 1 0 -0.092227 -1.182721 -1.848872 17 8 0 -1.856473 -2.236001 0.044486 18 8 0 -1.856360 2.236056 0.044488 19 1 0 -0.092212 1.182650 -1.848917 20 1 0 0.080959 1.170444 1.880839 21 1 0 1.820909 1.154766 1.987081 22 1 0 0.080866 -1.170306 1.880876 23 1 0 1.820814 -1.154743 1.987163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784322 0.9303088 0.6867031 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4676261718 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718735406 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0018 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 3.20D+01 1.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 2.46D+00 3.02D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.69D-01 1.55D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 3.07D-02 5.73D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 5.46D-03 1.99D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.31D-04 5.76D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 6.30D-05 2.63D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 2.04D-06 2.91D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 2.85D-07 1.32D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.96D-08 4.47D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.09D-10 3.89D-06. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 3.11D-11 1.05D-06. 1 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 3.11D-12 2.94D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 7.76D-14 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 38 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.45D+00 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-01 4.69D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.09D-06 2.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-08 1.96D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-10 1.08D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.57D-13 1.06D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.86D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 471 with 72 vectors. Isotropic polarizability for W= 0.000000 84.01 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) (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 -- -20.53633 -20.47974 -20.47926 -11.35746 -11.35650 Alpha occ. eigenvalues -- -11.22238 -11.22196 -11.21106 -11.20988 -11.19220 Alpha occ. eigenvalues -- -11.19215 -11.18710 -11.18676 -1.51592 -1.44891 Alpha occ. eigenvalues -- -1.39694 -1.21004 -1.08762 -1.06657 -1.03902 Alpha occ. eigenvalues -- -0.93999 -0.87614 -0.86613 -0.83384 -0.78335 Alpha occ. eigenvalues -- -0.74281 -0.70980 -0.70610 -0.68739 -0.66311 Alpha occ. eigenvalues -- -0.64120 -0.62272 -0.61989 -0.60330 -0.59049 Alpha occ. eigenvalues -- -0.57056 -0.56901 -0.56757 -0.53955 -0.52672 Alpha occ. eigenvalues -- -0.47813 -0.47331 -0.46666 -0.45804 -0.45575 Alpha occ. eigenvalues -- -0.42765 -0.37742 Alpha virt. eigenvalues -- 0.13891 0.16422 0.16709 0.23647 0.26438 Alpha virt. eigenvalues -- 0.28207 0.29983 0.30550 0.32358 0.32527 Alpha virt. eigenvalues -- 0.34315 0.35473 0.35658 0.36264 0.37110 Alpha virt. eigenvalues -- 0.37883 0.40180 0.41099 0.41128 0.45232 Alpha virt. eigenvalues -- 0.45906 0.48962 0.55490 0.57979 0.59784 Alpha virt. eigenvalues -- 0.64544 0.65896 0.68169 0.83367 0.88302 Alpha virt. eigenvalues -- 0.91582 0.95884 0.96920 0.97535 0.98830 Alpha virt. eigenvalues -- 0.99058 1.00256 1.01523 1.04117 1.04561 Alpha virt. eigenvalues -- 1.04793 1.06052 1.07665 1.09348 1.11447 Alpha virt. eigenvalues -- 1.13327 1.16852 1.17323 1.19461 1.23342 Alpha virt. eigenvalues -- 1.23797 1.27255 1.29414 1.29671 1.30706 Alpha virt. eigenvalues -- 1.33071 1.33761 1.34108 1.37083 1.38640 Alpha virt. eigenvalues -- 1.40622 1.40808 1.41194 1.49284 1.61283 Alpha virt. eigenvalues -- 1.63629 1.68012 1.68045 1.79577 1.79941 Alpha virt. eigenvalues -- 1.82109 1.89053 1.90314 1.95176 1.97147 Alpha virt. eigenvalues -- 1.98690 2.03821 2.04364 2.07785 2.17241 Alpha virt. eigenvalues -- 2.25951 2.27022 2.44686 2.56449 2.76345 Alpha virt. eigenvalues -- 2.87906 3.41996 3.55615 3.69120 3.91147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.691287 0.284132 -0.101254 -0.079529 -0.045693 0.006063 2 C 0.284132 5.362580 0.484423 -0.101254 0.004633 -0.000467 3 C -0.101254 0.484423 5.362579 0.284132 -0.110448 0.005016 4 C -0.079529 -0.101254 0.284132 5.691287 0.181821 -0.055606 5 C -0.045693 0.004633 -0.110448 0.181821 6.225798 0.088425 6 C 0.006063 -0.000467 0.005016 -0.055606 0.088425 4.444125 7 O 0.001359 -0.000050 -0.000050 0.001359 -0.099236 0.180511 8 C -0.055605 0.005016 -0.000467 0.006064 -0.060698 -0.075658 9 C 0.181819 -0.110447 0.004633 -0.045694 0.038131 -0.060697 10 C 0.248247 -0.114066 0.009028 -0.063458 0.004537 0.002222 11 C -0.063459 0.009029 -0.114063 0.248246 -0.103685 -0.008878 12 H 0.410199 -0.029933 0.002982 -0.000359 0.003071 -0.000083 13 H -0.027207 0.404487 -0.033190 0.002664 0.000059 0.000002 14 H 0.002664 -0.033190 0.404487 -0.027207 0.001450 -0.000021 15 H -0.000359 0.002982 -0.029933 0.410199 -0.040358 -0.000231 16 H 0.001659 0.001006 -0.003209 -0.024430 0.393509 -0.031288 17 O -0.000017 0.000000 -0.000002 0.003031 -0.084327 0.571653 18 O 0.003031 -0.000002 0.000000 -0.000017 0.002386 -0.001195 19 H -0.024430 -0.003209 0.001006 0.001659 -0.030799 0.002612 20 H -0.043077 0.004539 -0.000258 0.003060 0.000771 -0.000337 21 H -0.042265 -0.001521 0.001020 0.003097 -0.000262 0.000009 22 H 0.003060 -0.000258 0.004539 -0.043078 -0.002935 0.003630 23 H 0.003097 0.001019 -0.001521 -0.042264 0.004038 -0.000089 7 8 9 10 11 12 1 C 0.001359 -0.055605 0.181819 0.248247 -0.063459 0.410199 2 C -0.000050 0.005016 -0.110447 -0.114066 0.009029 -0.029933 3 C -0.000050 -0.000467 0.004633 0.009028 -0.114063 0.002982 4 C 0.001359 0.006064 -0.045694 -0.063458 0.248246 -0.000359 5 C -0.099236 -0.060698 0.038131 0.004537 -0.103685 0.003071 6 C 0.180511 -0.075658 -0.060697 0.002222 -0.008878 -0.000083 7 O 8.636647 0.180513 -0.099236 0.000554 0.000554 0.000034 8 C 0.180513 4.444123 0.088426 -0.008880 0.002223 -0.000231 9 C -0.099236 0.088426 6.225798 -0.103683 0.004536 -0.040358 10 C 0.000554 -0.008880 -0.103683 5.508065 0.225126 -0.028623 11 C 0.000554 0.002223 0.004536 0.225126 5.508064 0.002577 12 H 0.000034 -0.000231 -0.040358 -0.028623 0.002577 0.427123 13 H 0.000000 -0.000021 0.001450 0.000870 0.000005 -0.001699 14 H 0.000000 0.000002 0.000059 0.000005 0.000870 -0.000031 15 H 0.000034 -0.000083 0.003071 0.002577 -0.028623 0.000005 16 H 0.001281 0.002612 -0.030798 -0.000096 0.002597 -0.000031 17 O -0.046926 -0.001195 0.002386 0.000025 -0.001754 0.000000 18 O -0.046926 0.571651 -0.084328 -0.001754 0.000025 0.002052 19 H 0.001281 -0.031288 0.393508 0.002597 -0.000096 -0.001041 20 H -0.000241 0.003631 -0.002935 0.387284 -0.040385 -0.001387 21 H 0.000005 -0.000089 0.004038 0.396546 -0.038653 -0.001790 22 H -0.000241 -0.000337 0.000771 -0.040386 0.387284 -0.000038 23 H 0.000005 0.000009 -0.000262 -0.038652 0.396546 -0.000044 13 14 15 16 17 18 1 C -0.027207 0.002664 -0.000359 0.001659 -0.000017 0.003031 2 C 0.404487 -0.033190 0.002982 0.001006 0.000000 -0.000002 3 C -0.033190 0.404487 -0.029933 -0.003209 -0.000002 0.000000 4 C 0.002664 -0.027207 0.410199 -0.024430 0.003031 -0.000017 5 C 0.000059 0.001450 -0.040358 0.393509 -0.084327 0.002386 6 C 0.000002 -0.000021 -0.000231 -0.031288 0.571653 -0.001195 7 O 0.000000 0.000000 0.000034 0.001281 -0.046926 -0.046926 8 C -0.000021 0.000002 -0.000083 0.002612 -0.001195 0.571651 9 C 0.001450 0.000059 0.003071 -0.030798 0.002386 -0.084328 10 C 0.000870 0.000005 0.002577 -0.000096 0.000025 -0.001754 11 C 0.000005 0.000870 -0.028623 0.002597 -0.001754 0.000025 12 H -0.001699 -0.000031 0.000005 -0.000031 0.000000 0.002052 13 H 0.409613 -0.001313 -0.000031 -0.000003 0.000000 0.000000 14 H -0.001313 0.409613 -0.001699 0.000061 0.000000 0.000000 15 H -0.000031 -0.001699 0.427123 -0.001041 0.002053 0.000000 16 H -0.000003 0.000061 -0.001041 0.393270 -0.000254 -0.000005 17 O 0.000000 0.000000 0.002053 -0.000254 8.122201 -0.000002 18 O 0.000000 0.000000 0.000000 -0.000005 -0.000002 8.122204 19 H 0.000061 -0.000003 -0.000031 -0.001599 -0.000005 -0.000254 20 H -0.000012 0.000001 -0.000038 -0.000004 -0.000002 0.001273 21 H 0.000112 -0.000006 -0.000044 0.000002 0.000000 -0.000007 22 H 0.000001 -0.000012 -0.001387 0.000015 0.001272 -0.000002 23 H -0.000006 0.000112 -0.001790 -0.000029 -0.000007 0.000000 19 20 21 22 23 1 C -0.024430 -0.043077 -0.042265 0.003060 0.003097 2 C -0.003209 0.004539 -0.001521 -0.000258 0.001019 3 C 0.001006 -0.000258 0.001020 0.004539 -0.001521 4 C 0.001659 0.003060 0.003097 -0.043078 -0.042264 5 C -0.030799 0.000771 -0.000262 -0.002935 0.004038 6 C 0.002612 -0.000337 0.000009 0.003630 -0.000089 7 O 0.001281 -0.000241 0.000005 -0.000241 0.000005 8 C -0.031288 0.003631 -0.000089 -0.000337 0.000009 9 C 0.393508 -0.002935 0.004038 0.000771 -0.000262 10 C 0.002597 0.387284 0.396546 -0.040386 -0.038652 11 C -0.000096 -0.040385 -0.038653 0.387284 0.396546 12 H -0.001041 -0.001387 -0.001790 -0.000038 -0.000044 13 H 0.000061 -0.000012 0.000112 0.000001 -0.000006 14 H -0.000003 0.000001 -0.000006 -0.000012 0.000112 15 H -0.000031 -0.000038 -0.000044 -0.001387 -0.001790 16 H -0.001599 -0.000004 0.000002 0.000015 -0.000029 17 O -0.000005 -0.000002 0.000000 0.001272 -0.000007 18 O -0.000254 0.001273 -0.000007 -0.000002 0.000000 19 H 0.393271 0.000015 -0.000029 -0.000004 0.000002 20 H 0.000015 0.472682 -0.020972 -0.002357 0.001698 21 H -0.000029 -0.020972 0.463925 0.001698 -0.004127 22 H -0.000004 -0.002357 0.001698 0.472686 -0.020972 23 H 0.000002 0.001698 -0.004127 -0.020972 0.463924 Mulliken charges: 1 1 C -0.353722 2 C -0.169447 3 C -0.169448 4 C -0.353722 5 C -0.370187 6 C 0.930282 7 O -0.711229 8 C 0.930284 9 C -0.370187 10 C -0.388085 11 C -0.388086 12 H 0.257604 13 H 0.244158 14 H 0.244158 15 H 0.257604 16 H 0.296778 17 O -0.568130 18 O -0.568131 19 H 0.296778 20 H 0.237050 21 H 0.239315 22 H 0.237048 23 H 0.239315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096118 2 C 0.074711 3 C 0.074710 4 C -0.096118 5 C -0.073408 6 C 0.930282 7 O -0.711229 8 C 0.930284 9 C -0.073409 10 C 0.088280 11 C 0.088278 17 O -0.568130 18 O -0.568131 APT charges: 1 1 C 0.109370 2 C -0.061178 3 C -0.061179 4 C 0.109373 5 C -0.103980 6 C 1.191502 7 O -0.972049 8 C 1.191499 9 C -0.103978 10 C 0.039733 11 C 0.039734 12 H 0.000989 13 H 0.039780 14 H 0.039780 15 H 0.000989 16 H 0.029197 17 O -0.751656 18 O -0.751656 19 H 0.029198 20 H -0.001289 21 H -0.006443 22 H -0.001293 23 H -0.006443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110360 2 C -0.021397 3 C -0.021398 4 C 0.110361 5 C -0.074783 6 C 1.191502 7 O -0.972049 8 C 1.191499 9 C -0.074781 10 C 0.032001 11 C 0.031999 17 O -0.751656 18 O -0.751656 Electronic spatial extent (au): = 1810.6920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5143 Y= -0.0001 Z= -1.8410 Tot= 5.8135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2757 YY= -85.8431 ZZ= -71.6364 XY= -0.0001 XZ= 2.7293 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3573 YY= -4.9247 ZZ= 9.2820 XY= -0.0001 XZ= 2.7293 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9404 YYY= -0.0017 ZZZ= 0.4063 XYY= 31.5916 XXY= 0.0014 XXZ= -10.0745 XZZ= -9.6989 YZZ= 0.0003 YYZ= -4.6793 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.4324 YYYY= -856.7132 ZZZZ= -362.2818 XXXY= -0.0033 XXXZ= -7.1656 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= 7.1092 ZZZY= -0.0004 XXYY= -366.3915 XXZZ= -244.9314 YYZZ= -180.5196 XXYZ= -0.0004 YYXZ= 0.7902 ZZXY= 0.0004 N-N= 8.384676261718D+02 E-N=-3.094217483773D+03 KE= 6.046336530486D+02 Exact polarizability: 83.351 0.001 101.483 -4.663 0.000 67.191 Approx polarizability: 73.715 0.001 102.458 -5.742 0.000 62.957 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 --- -2.0868 -0.0006 0.0001 0.0006 1.0356 1.7655 Low frequencies --- 47.4123 140.1141 181.2688 Diagonal vibrational polarizability: 12.1116608 16.5850703 10.3353884 Diagonal vibrational hyperpolarizability: 82.6624166 -0.0073984 -28.9179806 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 -- 47.4122 140.1141 181.2688 Red. masses -- 4.9819 15.7861 5.6472 Frc consts -- 0.0066 0.1826 0.1093 IR Inten -- 0.2177 1.7479 8.1213 Raman Activ -- 0.3379 0.2027 0.3111 Depolar (P) -- 0.7500 0.4801 0.1473 Depolar (U) -- 0.8571 0.6487 0.2567 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.13 0.00 0.00 0.00 0.07 0.00 0.08 2 6 0.01 -0.06 -0.08 0.01 0.00 0.02 -0.01 0.00 -0.08 3 6 -0.01 -0.06 0.08 0.01 0.00 0.02 -0.01 0.00 -0.08 4 6 -0.03 0.04 0.13 0.00 0.00 0.00 0.07 0.00 0.08 5 6 0.02 -0.03 0.01 0.00 0.00 -0.02 0.01 0.00 0.16 6 6 -0.03 -0.05 -0.09 0.04 0.00 0.05 -0.07 0.00 0.00 7 8 0.00 -0.06 0.00 0.36 0.00 0.69 -0.14 0.00 -0.13 8 6 0.03 -0.05 0.09 0.04 0.00 0.05 -0.07 0.00 0.00 9 6 -0.02 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.00 0.16 10 6 0.08 0.19 -0.07 -0.03 0.00 0.00 0.25 0.00 0.09 11 6 -0.08 0.19 0.07 -0.03 0.00 0.00 0.25 0.00 0.09 12 1 0.06 0.03 -0.24 0.00 0.00 0.00 0.07 0.00 0.08 13 1 0.02 -0.12 -0.15 0.01 0.00 0.02 -0.06 0.00 -0.20 14 1 -0.02 -0.12 0.15 0.01 0.00 0.02 -0.06 0.00 -0.20 15 1 -0.06 0.03 0.24 0.00 0.00 0.00 0.07 0.00 0.08 16 1 0.12 -0.05 0.03 -0.01 -0.02 -0.01 0.04 0.04 0.14 17 8 -0.08 -0.06 -0.23 -0.18 -0.01 -0.39 -0.17 0.00 -0.14 18 8 0.08 -0.06 0.23 -0.18 0.01 -0.39 -0.17 0.00 -0.14 19 1 -0.12 -0.05 -0.03 -0.01 0.02 -0.01 0.04 -0.04 0.14 20 1 0.16 0.34 -0.04 -0.04 -0.01 -0.01 0.30 -0.01 0.19 21 1 0.17 0.15 -0.17 -0.04 0.00 0.02 0.32 0.01 -0.01 22 1 -0.16 0.34 0.04 -0.04 0.01 -0.01 0.30 0.01 0.19 23 1 -0.17 0.15 0.17 -0.04 0.00 0.02 0.32 -0.01 -0.01 4 5 6 A A A Frequencies -- 202.4578 291.0727 350.3742 Red. masses -- 4.1785 2.2144 4.7543 Frc consts -- 0.1009 0.1105 0.3439 IR Inten -- 1.5317 0.2873 6.5460 Raman Activ -- 0.9608 0.4299 3.6870 Depolar (P) -- 0.7500 0.7500 0.4959 Depolar (U) -- 0.8571 0.8571 0.6630 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.01 0.03 -0.02 -0.03 0.07 0.00 -0.11 2 6 0.04 -0.12 -0.02 0.02 -0.11 0.00 0.20 0.00 0.12 3 6 -0.04 -0.12 0.02 -0.02 -0.11 0.00 0.20 0.00 0.12 4 6 -0.10 0.00 -0.01 -0.03 -0.02 0.03 0.07 0.00 -0.11 5 6 -0.01 0.11 -0.06 0.00 0.05 0.01 0.00 -0.02 -0.04 6 6 0.06 0.04 -0.04 0.02 0.04 -0.02 -0.05 -0.01 0.03 7 8 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 8 6 -0.06 0.04 0.04 -0.02 0.04 0.02 -0.05 0.01 0.03 9 6 0.01 0.11 0.06 0.00 0.05 -0.01 0.00 0.02 -0.04 10 6 0.15 0.01 0.02 -0.15 0.02 -0.03 0.03 0.01 -0.12 11 6 -0.15 0.01 -0.02 0.15 0.02 0.03 0.03 -0.01 -0.12 12 1 0.22 0.00 0.01 0.13 -0.02 -0.05 0.10 0.00 -0.12 13 1 0.08 -0.19 -0.04 0.05 -0.14 0.00 0.34 0.01 0.42 14 1 -0.08 -0.19 0.04 -0.05 -0.14 0.00 0.34 -0.01 0.42 15 1 -0.22 0.00 -0.01 -0.13 -0.02 0.05 0.10 0.00 -0.12 16 1 0.01 0.17 -0.08 0.02 0.04 0.02 -0.08 0.01 -0.05 17 8 0.22 -0.01 0.04 0.08 0.01 -0.05 -0.21 0.07 0.09 18 8 -0.22 -0.01 -0.04 -0.08 0.01 0.05 -0.21 -0.07 0.09 19 1 -0.01 0.17 0.08 -0.02 0.04 -0.02 -0.08 -0.01 -0.05 20 1 0.28 0.18 0.12 -0.33 -0.14 -0.26 0.01 0.00 -0.14 21 1 0.30 -0.17 -0.08 -0.37 0.22 0.16 0.01 0.00 -0.08 22 1 -0.28 0.18 -0.12 0.33 -0.14 0.26 0.01 0.00 -0.14 23 1 -0.30 -0.17 0.08 0.37 0.22 -0.16 0.01 0.00 -0.08 7 8 9 A A A Frequencies -- 417.6823 418.5905 473.7677 Red. masses -- 4.4860 2.8086 5.7024 Frc consts -- 0.4611 0.2899 0.7541 IR Inten -- 0.3770 4.2339 11.4079 Raman Activ -- 5.6413 1.5397 1.0565 Depolar (P) -- 0.7500 0.6992 0.7421 Depolar (U) -- 0.8571 0.8229 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.11 -0.10 0.00 -0.04 -0.09 -0.01 0.07 2 6 0.12 -0.01 0.19 -0.02 0.00 0.13 -0.13 0.00 0.03 3 6 -0.12 -0.01 -0.19 -0.02 0.00 0.13 -0.13 0.00 0.03 4 6 -0.11 0.06 -0.11 -0.10 0.00 -0.04 -0.09 0.01 0.07 5 6 -0.08 -0.02 -0.08 -0.08 0.02 -0.06 0.03 -0.03 -0.17 6 6 -0.07 -0.08 -0.02 -0.04 0.00 -0.02 0.05 0.01 -0.16 7 8 0.00 -0.06 0.00 -0.07 0.00 0.05 0.26 0.00 -0.04 8 6 0.07 -0.08 0.02 -0.04 0.00 -0.02 0.05 -0.01 -0.16 9 6 0.08 -0.02 0.08 -0.08 -0.02 -0.06 0.03 0.03 -0.17 10 6 -0.01 0.16 0.08 0.13 0.01 -0.02 0.09 0.00 0.10 11 6 0.01 0.16 -0.08 0.13 -0.01 -0.02 0.09 0.00 0.10 12 1 0.10 0.05 -0.03 -0.13 0.00 -0.06 -0.10 -0.01 0.09 13 1 0.25 -0.05 0.38 0.11 0.00 0.40 -0.17 -0.01 -0.05 14 1 -0.25 -0.05 -0.38 0.11 0.00 0.40 -0.17 0.01 -0.05 15 1 -0.10 0.05 0.03 -0.13 0.00 -0.06 -0.10 0.01 0.09 16 1 -0.09 0.06 -0.12 -0.09 -0.01 -0.04 0.23 -0.08 -0.14 17 8 -0.07 -0.07 0.07 0.09 -0.05 -0.04 -0.11 0.13 0.11 18 8 0.07 -0.07 -0.07 0.09 0.05 -0.04 -0.11 -0.13 0.11 19 1 0.09 0.06 0.12 -0.09 0.01 -0.04 0.23 0.08 -0.14 20 1 -0.08 0.12 -0.02 0.24 0.00 0.20 0.19 0.01 0.29 21 1 -0.09 0.14 0.22 0.28 0.00 -0.22 0.23 0.00 -0.11 22 1 0.08 0.12 0.02 0.24 0.00 0.20 0.19 -0.01 0.29 23 1 0.09 0.14 -0.22 0.28 0.00 -0.22 0.23 0.00 -0.11 10 11 12 A A A Frequencies -- 575.6786 625.9985 639.0186 Red. masses -- 3.7422 5.3814 6.8809 Frc consts -- 0.7307 1.2425 1.6555 IR Inten -- 2.8301 7.1874 8.7912 Raman Activ -- 6.3312 2.4023 8.3247 Depolar (P) -- 0.7500 0.7500 0.0499 Depolar (U) -- 0.8571 0.8571 0.0951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.19 0.12 -0.06 -0.07 0.20 -0.06 2 6 0.05 -0.01 0.17 0.15 0.14 -0.10 -0.21 0.00 0.08 3 6 -0.05 -0.01 -0.17 -0.15 0.14 0.10 -0.21 0.00 0.08 4 6 0.05 -0.04 0.00 -0.19 0.12 0.06 -0.07 -0.20 -0.06 5 6 -0.02 -0.08 0.14 -0.11 0.07 0.12 0.08 -0.01 0.21 6 6 0.04 0.08 0.16 -0.08 -0.02 0.12 0.16 0.02 0.12 7 8 0.00 0.06 0.00 0.00 -0.02 0.00 0.14 0.00 -0.14 8 6 -0.04 0.08 -0.16 0.08 -0.02 -0.12 0.16 -0.02 0.12 9 6 0.02 -0.08 -0.14 0.11 0.07 -0.12 0.08 0.01 0.21 10 6 0.02 0.02 0.00 0.03 -0.14 -0.07 0.00 0.04 -0.20 11 6 -0.02 0.02 0.00 -0.03 -0.14 0.07 0.00 -0.04 -0.20 12 1 -0.06 -0.04 -0.05 0.11 0.12 0.14 -0.07 0.20 -0.10 13 1 0.12 0.02 0.37 0.25 -0.04 -0.19 -0.02 -0.14 0.27 14 1 -0.12 0.02 -0.37 -0.25 -0.04 0.19 -0.02 0.14 0.27 15 1 0.06 -0.04 0.05 -0.11 0.12 -0.14 -0.07 -0.20 -0.10 16 1 -0.20 -0.26 0.21 -0.13 -0.07 0.18 -0.08 0.15 0.13 17 8 0.08 0.00 -0.11 0.00 -0.11 -0.02 -0.02 0.06 -0.04 18 8 -0.08 0.00 0.11 0.00 -0.11 0.02 -0.02 -0.06 -0.04 19 1 0.20 -0.26 -0.21 0.13 -0.07 -0.18 -0.08 -0.15 0.13 20 1 0.11 0.07 0.14 -0.04 -0.12 -0.23 0.04 -0.03 -0.05 21 1 0.14 -0.02 -0.14 -0.09 -0.14 0.10 0.04 -0.07 -0.20 22 1 -0.11 0.07 -0.14 0.04 -0.12 0.23 0.04 0.03 -0.05 23 1 -0.14 -0.02 0.14 0.08 -0.14 -0.10 0.04 0.07 -0.20 13 14 15 A A A Frequencies -- 674.9689 697.5849 732.7139 Red. masses -- 13.2456 5.4127 3.8550 Frc consts -- 3.5554 1.5519 1.2194 IR Inten -- 0.2797 1.7046 2.1569 Raman Activ -- 5.8076 0.5093 1.0099 Depolar (P) -- 0.2207 0.7500 0.7500 Depolar (U) -- 0.3615 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.01 -0.02 0.07 0.13 -0.05 0.05 -0.09 2 6 0.03 0.00 -0.02 -0.12 -0.13 -0.08 0.05 -0.04 0.12 3 6 0.03 0.00 -0.02 0.12 -0.13 0.08 -0.05 -0.04 -0.12 4 6 -0.02 0.06 -0.01 0.02 0.07 -0.13 0.05 0.05 0.09 5 6 0.04 0.13 -0.02 0.02 0.16 0.06 0.12 0.17 0.08 6 6 0.03 0.41 0.04 0.08 -0.05 0.24 0.08 -0.07 -0.03 7 8 -0.26 0.00 0.11 0.00 -0.06 0.00 0.00 -0.10 0.00 8 6 0.03 -0.41 0.04 -0.08 -0.05 -0.24 -0.08 -0.07 0.03 9 6 0.04 -0.13 -0.02 -0.02 0.16 -0.06 -0.12 0.17 -0.08 10 6 -0.01 0.00 0.02 -0.01 0.06 0.14 -0.01 -0.07 -0.10 11 6 -0.01 0.00 0.02 0.01 0.06 -0.14 0.01 -0.07 0.10 12 1 -0.10 -0.06 -0.04 0.20 0.06 0.08 0.10 0.05 0.06 13 1 0.00 0.04 -0.02 -0.22 -0.10 -0.24 0.17 -0.06 0.33 14 1 0.00 -0.04 -0.02 0.22 -0.10 0.24 -0.17 -0.06 -0.33 15 1 -0.10 0.06 -0.04 -0.20 0.06 -0.08 -0.10 0.05 -0.06 16 1 -0.14 -0.03 0.05 -0.23 0.15 0.05 0.32 0.15 0.09 17 8 0.10 0.46 -0.07 -0.10 -0.06 -0.03 -0.09 0.01 0.04 18 8 0.10 -0.46 -0.07 0.10 -0.06 0.03 0.09 0.01 -0.04 19 1 -0.14 0.03 0.05 0.23 0.15 -0.05 -0.32 0.15 -0.09 20 1 0.00 0.03 0.01 -0.01 0.00 0.20 0.08 -0.03 0.05 21 1 0.00 0.01 0.00 0.02 -0.01 0.16 0.09 -0.05 -0.26 22 1 0.00 -0.03 0.01 0.01 0.00 -0.20 -0.08 -0.03 -0.05 23 1 0.00 -0.01 0.00 -0.02 -0.01 -0.16 -0.09 -0.05 0.26 16 17 18 A A A Frequencies -- 758.7161 834.2712 834.7264 Red. masses -- 4.7937 1.8107 5.5935 Frc consts -- 1.6258 0.7425 2.2963 IR Inten -- 20.4706 15.4330 18.5456 Raman Activ -- 3.5308 4.1400 0.3732 Depolar (P) -- 0.0443 0.0568 0.7500 Depolar (U) -- 0.0849 0.1075 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.25 0.06 -0.01 -0.07 0.04 0.09 0.06 0.00 2 6 -0.05 0.01 0.09 0.03 0.00 0.10 0.14 0.03 -0.07 3 6 -0.05 -0.01 0.09 0.03 0.00 0.10 -0.14 0.03 0.07 4 6 0.10 -0.25 0.06 -0.01 0.07 0.04 -0.09 0.06 -0.01 5 6 0.08 -0.05 -0.05 0.00 0.01 -0.02 0.10 -0.15 -0.05 6 6 -0.13 0.02 -0.13 0.02 -0.01 0.05 0.29 -0.02 0.03 7 8 -0.14 0.00 0.15 -0.01 0.00 -0.02 0.00 -0.11 0.00 8 6 -0.13 -0.02 -0.13 0.02 0.01 0.05 -0.29 -0.02 -0.03 9 6 0.08 0.05 -0.05 0.00 -0.01 -0.02 -0.10 -0.15 0.05 10 6 0.04 0.05 -0.08 -0.01 -0.06 -0.10 0.04 -0.01 0.08 11 6 0.04 -0.05 -0.08 -0.01 0.06 -0.10 -0.04 -0.02 -0.08 12 1 0.17 0.25 0.05 -0.02 -0.07 0.10 -0.08 0.06 -0.05 13 1 -0.13 -0.16 -0.36 -0.29 0.04 -0.52 0.26 -0.17 -0.13 14 1 -0.13 0.16 -0.36 -0.30 -0.04 -0.52 -0.26 -0.17 0.13 15 1 0.17 -0.25 0.05 -0.02 0.07 0.10 0.08 0.06 0.05 16 1 0.18 0.00 -0.07 -0.02 -0.06 0.01 0.09 -0.22 -0.02 17 8 0.02 0.00 0.04 -0.01 -0.01 -0.01 -0.03 0.15 -0.03 18 8 0.02 0.00 0.04 -0.01 0.01 -0.01 0.03 0.15 0.03 19 1 0.18 0.00 -0.07 -0.02 0.06 0.01 -0.09 -0.22 0.02 20 1 -0.03 -0.08 -0.11 0.10 0.03 0.04 -0.07 -0.07 -0.09 21 1 -0.05 -0.02 0.09 0.10 -0.15 -0.21 -0.08 -0.08 0.30 22 1 -0.03 0.08 -0.11 0.10 -0.03 0.04 0.07 -0.07 0.09 23 1 -0.05 0.02 0.09 0.10 0.15 -0.21 0.08 -0.08 -0.30 19 20 21 A A A Frequencies -- 856.9596 897.3767 903.7274 Red. masses -- 3.0650 3.0136 1.8445 Frc consts -- 1.3262 1.4298 0.8876 IR Inten -- 1.5866 1.2114 4.8301 Raman Activ -- 15.1322 0.6754 2.8532 Depolar (P) -- 0.0275 0.7500 0.7455 Depolar (U) -- 0.0535 0.8571 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.07 -0.05 0.13 -0.05 0.04 -0.02 0.00 2 6 0.04 0.00 0.02 0.03 -0.05 -0.02 -0.08 -0.01 0.04 3 6 0.04 0.00 0.02 -0.03 -0.05 0.02 -0.08 0.01 0.04 4 6 0.02 -0.12 -0.07 0.05 0.13 0.05 0.04 0.02 0.00 5 6 -0.03 -0.04 -0.11 0.04 -0.03 0.09 -0.03 -0.03 -0.09 6 6 0.06 0.00 0.13 -0.09 0.01 -0.09 0.04 0.00 0.08 7 8 -0.02 0.00 -0.05 0.00 0.05 0.00 -0.02 0.00 -0.03 8 6 0.06 0.00 0.13 0.09 0.01 0.09 0.04 0.00 0.08 9 6 -0.03 0.04 -0.11 -0.04 -0.03 -0.09 -0.03 0.03 -0.09 10 6 -0.05 0.13 0.13 -0.05 -0.02 0.18 0.09 -0.04 0.01 11 6 -0.05 -0.13 0.13 0.05 -0.02 -0.18 0.09 0.04 0.01 12 1 0.06 0.12 -0.18 -0.04 0.13 -0.16 0.07 -0.02 0.03 13 1 -0.04 -0.06 -0.27 0.10 -0.18 -0.07 -0.06 -0.05 0.02 14 1 -0.04 0.06 -0.27 -0.10 -0.18 0.07 -0.06 0.05 0.02 15 1 0.06 -0.12 -0.18 0.04 0.13 0.16 0.07 0.02 0.03 16 1 -0.27 -0.12 -0.08 0.24 -0.16 0.15 -0.12 -0.18 -0.03 17 8 -0.01 -0.01 -0.03 0.03 -0.02 0.02 -0.01 0.00 -0.02 18 8 -0.01 0.01 -0.03 -0.03 -0.02 -0.02 -0.01 0.00 -0.02 19 1 -0.27 0.12 -0.08 -0.24 -0.16 -0.15 -0.12 0.18 -0.03 20 1 0.09 0.27 0.29 0.00 -0.16 0.39 -0.18 -0.33 -0.26 21 1 0.13 -0.04 -0.02 0.05 -0.14 0.11 -0.22 0.28 0.26 22 1 0.09 -0.27 0.29 0.00 -0.16 -0.39 -0.18 0.33 -0.26 23 1 0.13 0.04 -0.02 -0.05 -0.14 -0.11 -0.22 -0.28 0.26 22 23 24 A A A Frequencies -- 920.1062 972.3202 1022.7847 Red. masses -- 2.4869 3.4221 2.4131 Frc consts -- 1.2405 1.9061 1.4873 IR Inten -- 50.8128 7.9987 0.2957 Raman Activ -- 2.1447 2.1259 8.1890 Depolar (P) -- 0.6560 0.4938 0.3196 Depolar (U) -- 0.7923 0.6612 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.00 -0.12 -0.09 0.16 -0.08 -0.01 2 6 0.07 0.00 0.07 -0.09 -0.02 0.05 -0.11 -0.04 0.04 3 6 0.07 0.00 0.07 -0.09 0.02 0.05 -0.11 0.04 0.04 4 6 -0.02 -0.01 -0.04 0.00 0.12 -0.09 0.16 0.08 -0.01 5 6 -0.12 0.07 0.09 0.18 0.11 -0.01 -0.09 -0.03 0.03 6 6 -0.02 0.01 -0.08 0.01 -0.04 0.01 -0.03 0.02 -0.05 7 8 0.12 0.00 -0.02 -0.10 0.00 0.05 0.04 0.00 -0.01 8 6 -0.02 -0.01 -0.08 0.01 0.04 0.01 -0.03 -0.02 -0.05 9 6 -0.12 -0.07 0.09 0.18 -0.11 -0.01 -0.09 0.03 0.03 10 6 0.05 0.09 0.02 0.01 0.13 0.02 -0.03 0.03 -0.01 11 6 0.05 -0.09 0.02 0.01 -0.13 0.02 -0.03 -0.03 -0.01 12 1 -0.10 0.01 -0.22 -0.03 -0.13 -0.37 0.45 -0.09 -0.07 13 1 -0.15 0.02 -0.38 -0.17 0.01 -0.04 -0.07 -0.06 0.12 14 1 -0.15 -0.02 -0.38 -0.17 -0.01 -0.04 -0.07 0.06 0.12 15 1 -0.10 -0.01 -0.22 -0.03 0.13 -0.37 0.45 0.09 -0.07 16 1 -0.12 0.20 0.03 0.31 0.16 -0.03 -0.13 -0.04 0.03 17 8 0.02 0.02 0.01 -0.04 -0.04 0.02 0.02 0.02 0.00 18 8 0.02 -0.02 0.01 -0.04 0.04 0.02 0.02 -0.02 0.00 19 1 -0.12 -0.20 0.03 0.31 -0.16 -0.03 -0.13 0.04 0.03 20 1 -0.12 -0.12 -0.13 -0.03 0.15 -0.08 0.09 0.34 -0.07 21 1 -0.12 0.27 0.14 0.00 0.22 -0.02 0.09 -0.20 -0.03 22 1 -0.12 0.12 -0.13 -0.03 -0.15 -0.08 0.09 -0.34 -0.07 23 1 -0.12 -0.27 0.14 0.00 -0.22 -0.02 0.09 0.20 -0.03 25 26 27 A A A Frequencies -- 1023.6662 1054.3571 1094.0302 Red. masses -- 3.0983 3.0099 2.8781 Frc consts -- 1.9129 1.9714 2.0296 IR Inten -- 25.6443 49.7303 1.4190 Raman Activ -- 0.0197 0.1040 12.2124 Depolar (P) -- 0.7500 0.7500 0.6946 Depolar (U) -- 0.8571 0.8571 0.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.02 0.08 0.04 -0.06 -0.06 -0.05 0.12 2 6 0.12 -0.03 -0.05 -0.10 0.00 0.05 0.04 0.01 -0.04 3 6 -0.12 -0.03 0.05 0.10 0.00 -0.05 0.04 -0.01 -0.04 4 6 0.12 0.04 -0.02 -0.08 0.04 0.06 -0.06 0.05 0.12 5 6 0.04 0.00 -0.14 0.12 -0.03 -0.05 -0.01 -0.11 0.00 6 6 0.00 -0.03 0.09 0.02 -0.05 0.05 -0.01 0.02 0.01 7 8 0.00 0.18 0.00 0.00 0.22 0.00 0.01 0.00 -0.01 8 6 0.00 -0.03 -0.09 -0.02 -0.05 -0.05 -0.01 -0.02 0.01 9 6 -0.04 0.00 0.14 -0.12 -0.03 0.05 -0.01 0.11 0.00 10 6 -0.04 -0.01 -0.05 0.08 -0.03 0.01 0.02 0.20 -0.09 11 6 0.04 -0.01 0.05 -0.08 -0.03 -0.01 0.02 -0.20 -0.09 12 1 -0.33 0.05 0.09 0.23 0.03 -0.15 -0.02 -0.04 0.11 13 1 0.30 -0.27 -0.06 -0.13 0.15 0.22 0.00 0.16 0.12 14 1 -0.30 -0.27 0.06 0.13 0.15 -0.22 0.00 -0.16 0.12 15 1 0.33 0.05 -0.09 -0.23 0.03 0.15 -0.02 0.04 0.11 16 1 -0.01 0.16 -0.21 0.30 -0.04 -0.04 0.12 -0.43 0.14 17 8 0.00 -0.06 -0.02 0.00 -0.06 -0.01 0.01 0.01 -0.01 18 8 0.00 -0.06 0.02 0.00 -0.06 0.01 0.01 -0.01 -0.01 19 1 0.01 0.16 0.21 -0.30 -0.04 0.04 0.12 0.43 0.14 20 1 0.03 -0.02 0.10 -0.06 -0.04 -0.25 -0.03 0.18 -0.15 21 1 0.04 0.03 -0.20 -0.09 -0.07 0.29 -0.02 0.28 -0.09 22 1 -0.03 -0.02 -0.10 0.06 -0.04 0.25 -0.03 -0.18 -0.15 23 1 -0.04 0.03 0.20 0.09 -0.07 -0.29 -0.02 -0.28 -0.09 28 29 30 A A A Frequencies -- 1104.9954 1120.2607 1161.9118 Red. masses -- 4.6787 2.5983 1.5656 Frc consts -- 3.3659 1.9212 1.2453 IR Inten -- 37.4380 3.9780 5.1034 Raman Activ -- 0.3922 2.4027 0.6470 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.23 -0.09 0.02 0.12 0.16 -0.02 0.02 0.06 2 6 -0.12 -0.08 0.05 -0.02 -0.06 0.05 -0.05 -0.02 -0.11 3 6 0.12 -0.08 -0.05 0.02 -0.06 -0.05 0.05 -0.02 0.11 4 6 0.03 0.23 0.09 -0.02 0.12 -0.16 0.02 0.02 -0.06 5 6 -0.13 -0.06 -0.15 0.04 -0.07 0.05 0.02 -0.01 0.04 6 6 -0.02 0.06 0.06 -0.01 -0.01 -0.05 -0.03 0.01 -0.02 7 8 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 8 6 0.02 0.06 -0.06 0.01 -0.01 0.05 0.03 0.01 0.02 9 6 0.13 -0.06 0.15 -0.04 -0.07 -0.05 -0.02 -0.01 -0.04 10 6 0.00 -0.08 -0.08 0.00 0.00 -0.12 0.04 0.01 -0.01 11 6 0.00 -0.08 0.08 0.00 0.00 0.12 -0.04 0.01 0.01 12 1 0.00 0.23 -0.32 0.05 0.13 0.39 -0.09 0.02 0.17 13 1 -0.07 -0.04 0.23 -0.17 -0.11 -0.34 0.30 -0.07 0.55 14 1 0.07 -0.04 -0.23 0.17 -0.11 0.34 -0.30 -0.07 -0.55 15 1 0.00 0.23 0.32 -0.05 0.13 -0.39 0.09 0.02 -0.17 16 1 -0.22 -0.06 -0.16 0.09 -0.22 0.11 -0.02 -0.04 0.05 17 8 0.00 0.04 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 18 8 0.00 0.04 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 19 1 0.22 -0.06 0.16 -0.09 -0.22 -0.11 0.02 -0.04 -0.05 20 1 0.01 -0.18 0.03 0.04 0.07 -0.11 -0.02 0.01 -0.14 21 1 -0.01 -0.14 -0.04 -0.01 0.04 -0.12 -0.05 0.07 0.09 22 1 -0.01 -0.18 -0.03 -0.04 0.07 0.11 0.02 0.01 0.14 23 1 0.01 -0.14 0.04 0.01 0.04 0.12 0.05 0.07 -0.09 31 32 33 A A A Frequencies -- 1184.6026 1200.1320 1208.7539 Red. masses -- 3.5400 1.9239 4.3608 Frc consts -- 2.9269 1.6326 3.7540 IR Inten -- 14.4745 32.0217 200.5173 Raman Activ -- 10.5812 0.8762 0.1510 Depolar (P) -- 0.6800 0.7500 0.7500 Depolar (U) -- 0.8095 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.16 0.09 0.00 0.02 -0.04 0.04 -0.02 2 6 -0.02 0.01 -0.03 -0.03 0.02 -0.06 -0.04 -0.02 0.01 3 6 -0.02 -0.01 -0.03 0.03 0.02 0.06 0.04 -0.02 -0.01 4 6 0.08 -0.03 0.16 -0.09 0.00 -0.02 0.04 0.04 0.02 5 6 -0.08 0.23 -0.10 -0.02 -0.03 -0.03 -0.19 0.05 0.07 6 6 0.03 -0.01 0.05 0.05 -0.03 -0.01 0.18 -0.15 -0.15 7 8 0.01 0.00 -0.03 0.00 0.05 0.00 0.00 0.20 0.00 8 6 0.03 0.01 0.05 -0.05 -0.03 0.01 -0.18 -0.15 0.15 9 6 -0.08 -0.23 -0.10 0.02 -0.03 0.03 0.19 0.05 -0.07 10 6 0.01 0.07 -0.06 -0.14 0.00 -0.01 0.04 -0.01 0.00 11 6 0.01 -0.07 -0.06 0.14 0.00 0.01 -0.04 -0.01 0.00 12 1 -0.32 0.04 0.14 0.32 -0.01 0.04 -0.20 0.04 -0.13 13 1 0.17 -0.15 0.12 0.06 0.08 0.23 0.00 -0.05 0.04 14 1 0.17 0.15 0.12 -0.06 0.08 -0.23 0.00 -0.05 -0.04 15 1 -0.32 -0.04 0.14 -0.32 -0.01 -0.04 0.20 0.04 0.13 16 1 0.01 0.28 -0.11 0.05 -0.12 0.01 -0.51 -0.05 0.10 17 8 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 18 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 19 1 0.01 -0.28 -0.11 -0.05 -0.12 -0.01 0.51 -0.05 -0.10 20 1 0.03 0.22 -0.15 0.08 0.13 0.32 -0.02 -0.06 -0.07 21 1 0.00 -0.15 0.10 0.14 -0.12 -0.34 -0.03 -0.01 0.10 22 1 0.03 -0.22 -0.15 -0.08 0.13 -0.32 0.02 -0.06 0.07 23 1 0.00 0.15 0.10 -0.14 -0.12 0.34 0.03 -0.01 -0.10 34 35 36 A A A Frequencies -- 1267.1207 1283.2857 1303.6880 Red. masses -- 1.1858 1.0898 4.1602 Frc consts -- 1.1218 1.0575 4.1659 IR Inten -- 33.6696 1.3709 215.7094 Raman Activ -- 1.9544 3.2473 4.1070 Depolar (P) -- 0.4171 0.4730 0.7369 Depolar (U) -- 0.5887 0.6423 0.8485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 0.02 0.02 0.00 -0.01 0.02 2 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.00 3 6 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.00 4 6 -0.01 -0.01 0.02 0.01 -0.02 0.02 0.00 0.01 0.02 5 6 -0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.12 -0.05 0.04 6 6 0.06 -0.03 -0.01 -0.01 0.01 0.01 0.25 -0.12 -0.11 7 8 -0.05 0.00 0.02 0.01 0.00 -0.01 -0.19 0.00 0.09 8 6 0.06 0.03 -0.01 -0.01 -0.01 0.01 0.25 0.12 -0.11 9 6 -0.01 0.01 -0.01 -0.01 -0.03 -0.01 -0.12 0.05 0.04 10 6 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 11 6 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 12 1 0.28 0.01 0.17 0.04 0.02 -0.33 -0.14 -0.01 -0.31 13 1 -0.16 0.31 0.10 -0.23 0.42 0.13 0.14 -0.23 -0.07 14 1 -0.16 -0.31 0.10 -0.23 -0.42 0.13 0.14 0.23 -0.07 15 1 0.28 -0.01 0.17 0.04 -0.02 -0.33 -0.14 0.01 -0.31 16 1 -0.12 0.39 -0.18 0.09 -0.14 0.06 0.25 -0.19 0.11 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 0.01 19 1 -0.12 -0.39 -0.18 0.09 0.14 0.06 0.25 0.19 0.11 20 1 -0.01 -0.08 0.07 0.00 -0.12 0.07 0.00 -0.09 0.05 21 1 0.00 0.17 -0.12 -0.01 -0.24 0.16 0.00 -0.20 0.12 22 1 -0.01 0.08 0.07 0.00 0.12 0.07 0.00 0.09 0.05 23 1 0.00 -0.17 -0.12 -0.01 0.24 0.16 0.00 0.20 0.12 37 38 39 A A A Frequencies -- 1326.6641 1380.4518 1392.8059 Red. masses -- 1.2175 1.3945 1.1917 Frc consts -- 1.2626 1.5657 1.3621 IR Inten -- 2.5466 0.5773 0.2753 Raman Activ -- 10.5627 7.1059 13.2301 Depolar (P) -- 0.6216 0.7500 0.7500 Depolar (U) -- 0.7667 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.03 -0.01 -0.04 -0.02 0.00 0.03 2 6 0.00 0.04 0.02 0.00 0.00 0.00 0.03 0.02 -0.01 3 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.03 0.02 0.01 4 6 0.01 -0.01 -0.05 0.03 -0.01 0.04 0.02 0.00 -0.03 5 6 0.01 -0.03 0.01 -0.09 0.02 -0.05 0.04 -0.01 0.00 6 6 0.02 -0.01 -0.02 0.02 0.00 0.02 -0.01 0.00 -0.02 7 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.02 0.01 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.02 9 6 0.01 0.03 0.01 0.09 0.02 0.05 -0.04 -0.01 0.00 10 6 0.03 -0.02 0.03 0.04 0.01 0.04 0.05 0.01 -0.03 11 6 0.03 0.02 0.03 -0.04 0.01 -0.04 -0.05 0.01 0.03 12 1 -0.30 0.03 0.24 0.12 0.00 0.36 0.37 -0.02 -0.19 13 1 -0.15 0.25 0.03 -0.01 0.01 0.00 0.03 0.02 -0.01 14 1 -0.15 -0.25 0.03 0.01 0.01 0.00 -0.03 0.02 0.01 15 1 -0.30 -0.03 0.24 -0.12 0.00 -0.36 -0.37 -0.02 0.19 16 1 -0.06 -0.02 0.00 0.34 -0.28 0.09 -0.24 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 0.02 0.00 -0.34 -0.28 -0.09 0.24 0.00 0.01 20 1 0.02 0.37 -0.31 -0.04 -0.17 0.03 -0.03 -0.40 0.16 21 1 -0.01 -0.07 0.12 -0.01 0.31 -0.08 -0.02 0.25 -0.09 22 1 0.02 -0.37 -0.31 0.04 -0.17 -0.03 0.03 -0.40 -0.16 23 1 -0.01 0.07 0.12 0.01 0.31 0.08 0.02 0.25 0.09 40 41 42 A A A Frequencies -- 1395.8210 1434.8160 1438.0993 Red. masses -- 1.3586 1.3578 1.3138 Frc consts -- 1.5596 1.6469 1.6009 IR Inten -- 5.3842 6.3485 0.8061 Raman Activ -- 1.2983 4.8555 5.5137 Depolar (P) -- 0.6565 0.6383 0.7500 Depolar (U) -- 0.7926 0.7792 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.06 0.04 -0.04 0.06 0.00 0.06 2 6 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 3 6 0.01 0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.01 4 6 -0.06 0.01 0.00 0.06 -0.04 -0.04 -0.06 0.00 -0.06 5 6 -0.04 -0.07 -0.02 -0.07 0.03 0.00 -0.05 -0.02 0.05 6 6 -0.02 0.02 0.06 0.00 0.01 0.03 0.02 -0.01 0.02 7 8 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 8 6 -0.02 -0.02 0.06 0.00 -0.01 0.03 -0.02 -0.01 -0.02 9 6 -0.04 0.07 -0.02 -0.07 -0.03 0.00 0.05 -0.02 -0.05 10 6 0.03 0.00 0.00 -0.03 -0.04 0.02 0.01 0.01 -0.03 11 6 0.03 0.00 0.00 -0.03 0.04 0.02 -0.01 0.01 0.03 12 1 0.13 -0.01 -0.05 -0.02 0.05 0.12 -0.28 0.00 -0.25 13 1 0.04 -0.08 -0.05 -0.05 0.09 0.02 -0.04 0.05 0.03 14 1 0.04 0.08 -0.05 -0.05 -0.09 0.02 0.04 0.05 -0.03 15 1 0.13 0.01 -0.05 -0.02 -0.05 0.12 0.28 0.00 0.25 16 1 0.44 0.33 -0.16 0.52 -0.11 0.09 0.39 0.27 -0.05 17 8 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 18 8 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 19 1 0.44 -0.33 -0.16 0.52 0.11 0.09 -0.39 0.27 0.05 20 1 0.01 0.12 -0.13 0.01 0.02 0.05 -0.01 -0.25 0.14 21 1 -0.03 -0.21 0.23 0.02 0.30 -0.27 0.01 0.12 -0.09 22 1 0.01 -0.12 -0.13 0.01 -0.02 0.05 0.01 -0.25 -0.14 23 1 -0.03 0.21 0.22 0.02 -0.30 -0.27 -0.01 0.12 0.09 43 44 45 A A A Frequencies -- 1458.0633 1468.0007 1476.1594 Red. masses -- 1.3554 1.4511 1.5859 Frc consts -- 1.6977 1.8424 2.0361 IR Inten -- 0.5849 0.0479 8.3408 Raman Activ -- 0.9422 1.7079 1.7212 Depolar (P) -- 0.7500 0.7500 0.7189 Depolar (U) -- 0.8571 0.8571 0.8364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.10 0.00 -0.04 -0.10 0.04 -0.01 2 6 -0.02 0.00 0.02 -0.01 -0.03 0.00 0.02 -0.02 0.00 3 6 0.02 0.00 -0.02 0.01 -0.03 0.00 0.02 0.02 0.00 4 6 -0.01 0.02 0.07 -0.10 0.00 0.04 -0.10 -0.04 -0.01 5 6 0.00 -0.08 0.05 0.07 0.03 -0.02 0.01 0.10 0.00 6 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.02 -0.01 7 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 0.02 -0.01 9 6 0.00 -0.08 -0.05 -0.07 0.03 0.02 0.01 -0.10 0.00 10 6 0.00 0.00 0.04 0.00 0.01 0.01 0.02 -0.03 0.01 11 6 0.00 0.00 -0.04 0.00 0.01 -0.01 0.02 0.03 0.01 12 1 0.11 0.03 0.37 -0.43 0.02 0.18 0.54 0.03 0.11 13 1 0.01 -0.05 -0.01 -0.13 0.16 0.06 0.02 -0.03 -0.04 14 1 -0.01 -0.05 0.01 0.13 0.16 -0.06 0.02 0.03 -0.04 15 1 -0.11 0.03 -0.37 0.43 0.02 -0.18 0.54 -0.03 0.11 16 1 -0.11 0.51 -0.20 -0.29 -0.16 0.04 0.00 -0.25 0.15 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 19 1 0.11 0.51 0.20 0.29 -0.16 -0.04 0.00 0.25 0.15 20 1 -0.01 0.00 0.01 -0.01 -0.18 0.15 0.01 0.21 -0.20 21 1 0.02 0.13 -0.07 0.02 0.17 -0.13 -0.02 0.01 0.06 22 1 0.01 0.00 -0.01 0.01 -0.18 -0.15 0.01 -0.21 -0.20 23 1 -0.02 0.13 0.07 -0.02 0.17 0.13 -0.02 -0.01 0.06 46 47 48 A A A Frequencies -- 1496.8932 1511.8249 1529.5019 Red. masses -- 1.3538 1.3373 1.5037 Frc consts -- 1.7873 1.8009 2.0726 IR Inten -- 0.3340 2.4838 4.3436 Raman Activ -- 0.0629 2.6694 0.4795 Depolar (P) -- 0.7500 0.7487 0.7500 Depolar (U) -- 0.8571 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.01 0.02 0.08 0.03 -0.04 -0.02 2 6 0.05 -0.03 -0.02 0.01 0.00 -0.01 -0.10 0.06 0.04 3 6 -0.05 -0.03 0.02 0.01 0.00 -0.01 0.10 0.06 -0.04 4 6 0.03 0.00 0.02 -0.01 -0.02 0.08 -0.03 -0.04 0.02 5 6 -0.02 -0.01 0.00 0.01 -0.03 -0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 6 0.02 -0.01 0.00 0.01 0.03 -0.01 -0.01 0.01 0.01 10 6 0.00 0.08 -0.06 0.00 -0.08 0.02 0.00 0.05 -0.04 11 6 0.00 0.08 0.06 0.00 0.08 0.02 0.00 0.05 0.04 12 1 0.05 0.00 0.22 -0.03 0.01 -0.48 -0.07 -0.04 0.10 13 1 -0.14 0.28 0.07 0.02 -0.01 0.01 0.25 -0.49 -0.12 14 1 0.15 0.28 -0.07 0.02 0.01 0.01 -0.25 -0.49 0.12 15 1 -0.05 0.00 -0.22 -0.03 -0.01 -0.48 0.07 -0.04 -0.10 16 1 0.04 0.04 -0.02 -0.09 0.09 -0.06 0.00 -0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.04 0.02 -0.09 -0.09 -0.06 0.00 -0.05 -0.02 20 1 -0.01 -0.24 0.17 0.03 0.26 -0.23 -0.02 -0.24 0.16 21 1 -0.02 -0.40 0.28 0.00 0.26 -0.22 0.01 -0.20 0.11 22 1 0.01 -0.24 -0.17 0.03 -0.26 -0.23 0.02 -0.24 -0.16 23 1 0.02 -0.40 -0.28 0.00 -0.26 -0.22 -0.01 -0.20 -0.11 49 50 51 A A A Frequencies -- 1662.4599 1682.5993 1828.5038 Red. masses -- 1.0726 1.0855 5.5225 Frc consts -- 1.7467 1.8107 10.8787 IR Inten -- 5.0933 9.7107 0.6249 Raman Activ -- 15.0348 10.6490 14.6733 Depolar (P) -- 0.7500 0.6999 0.1957 Depolar (U) -- 0.8571 0.8234 0.3274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.45 0.02 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.45 0.02 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.03 0.04 0.00 -0.03 -0.05 0.00 0.01 -0.01 11 6 0.00 0.03 -0.04 0.00 0.03 -0.05 0.00 -0.01 -0.01 12 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.25 -0.07 -0.13 13 1 -0.01 0.02 0.00 -0.01 0.00 0.00 0.39 -0.12 -0.18 14 1 0.01 0.02 0.00 -0.01 0.00 0.00 0.39 0.12 -0.18 15 1 0.00 0.01 0.01 -0.01 0.01 0.00 0.25 0.07 -0.13 16 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 20 1 -0.29 -0.22 -0.36 0.29 0.22 0.35 0.03 0.00 0.06 21 1 0.32 -0.22 -0.30 -0.32 0.23 0.29 -0.04 0.00 0.04 22 1 0.29 -0.22 0.36 0.29 -0.22 0.35 0.03 0.00 0.06 23 1 -0.32 -0.22 0.30 -0.32 -0.23 0.29 -0.04 0.00 0.04 52 53 54 A A A Frequencies -- 1987.4720 2076.2657 3229.5581 Red. masses -- 13.0602 12.8037 1.0613 Frc consts -- 30.3949 32.5202 6.5219 IR Inten -- 547.8069 128.7724 14.9797 Raman Activ -- 7.7065 17.0788 26.6920 Depolar (P) -- 0.7500 0.2082 0.7500 Depolar (U) -- 0.8571 0.3446 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 5 6 -0.02 -0.04 0.01 -0.04 -0.03 0.02 0.00 0.00 0.00 6 6 0.26 0.51 -0.14 0.22 0.54 -0.12 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 8 6 -0.26 0.51 0.14 0.22 -0.54 -0.12 0.00 0.00 0.00 9 6 0.02 -0.04 -0.01 -0.04 0.03 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.04 12 1 -0.03 0.01 0.01 0.03 -0.01 0.00 0.00 0.06 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.03 0.01 -0.01 0.03 0.01 0.00 0.00 0.06 0.00 16 1 0.04 0.04 -0.02 0.07 0.06 0.00 0.00 0.00 0.00 17 8 -0.15 -0.35 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 18 8 0.15 -0.35 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 19 1 -0.04 0.04 0.02 0.07 -0.06 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.00 -0.02 0.01 0.51 -0.21 -0.24 21 1 0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.30 -0.12 -0.18 22 1 0.01 0.02 0.02 0.00 0.02 0.01 -0.51 -0.21 0.24 23 1 -0.01 -0.01 0.02 0.00 0.01 0.01 0.30 -0.12 0.18 55 56 57 A A A Frequencies -- 3242.9250 3265.5221 3272.4553 Red. masses -- 1.0611 1.1038 1.0857 Frc consts -- 6.5745 6.9349 6.8501 IR Inten -- 25.0987 0.3133 0.0026 Raman Activ -- 111.2409 40.1772 32.5021 Depolar (P) -- 0.0911 0.7500 0.7500 Depolar (U) -- 0.1670 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 10 6 -0.01 0.03 0.04 -0.06 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 -0.03 0.04 0.06 -0.01 0.01 0.00 0.00 0.00 12 1 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 -0.17 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.17 -0.01 16 1 0.00 0.00 0.01 0.00 0.02 0.04 -0.03 0.26 0.63 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.02 -0.04 0.03 0.26 -0.63 20 1 0.49 -0.20 -0.23 0.30 -0.13 -0.16 -0.01 0.00 0.00 21 1 -0.32 -0.13 -0.20 0.47 0.20 0.32 -0.04 -0.02 -0.03 22 1 0.49 0.20 -0.23 -0.30 -0.13 0.16 0.01 0.00 0.00 23 1 -0.32 0.13 -0.20 -0.47 0.20 -0.32 0.04 -0.02 0.03 58 59 60 A A A Frequencies -- 3283.0710 3287.8050 3288.1322 Red. masses -- 1.0855 1.1034 1.0864 Frc consts -- 6.8937 7.0274 6.9206 IR Inten -- 1.7435 31.3758 25.5645 Raman Activ -- 81.1523 77.5648 2.7226 Depolar (P) -- 0.7293 0.7500 0.7500 Depolar (U) -- 0.8435 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 5 6 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 6 0.00 0.02 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 10 6 0.01 0.00 0.00 0.06 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.06 0.00 0.01 0.00 0.00 0.00 12 1 0.01 0.42 -0.01 0.00 0.09 0.00 0.02 0.67 -0.02 13 1 -0.02 -0.02 0.01 -0.01 0.00 0.00 -0.04 -0.04 0.02 14 1 -0.02 0.02 0.01 -0.01 0.00 0.00 0.04 -0.04 -0.02 15 1 0.01 -0.42 -0.01 0.00 -0.09 0.00 -0.02 0.67 0.02 16 1 -0.02 0.21 0.51 0.00 -0.06 -0.14 0.00 0.07 0.17 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.21 0.51 0.00 0.06 -0.14 0.00 0.07 -0.17 20 1 -0.08 0.03 0.04 -0.32 0.14 0.17 -0.02 0.01 0.01 21 1 -0.02 -0.01 -0.01 -0.43 -0.19 -0.29 0.05 0.02 0.04 22 1 -0.08 -0.03 0.04 -0.32 -0.14 0.17 0.02 0.01 -0.01 23 1 -0.02 0.01 -0.01 -0.43 0.19 -0.29 -0.05 0.02 -0.04 61 62 63 A A A Frequencies -- 3293.5020 3364.7520 3392.0562 Red. masses -- 1.0882 1.0858 1.1045 Frc consts -- 6.9546 7.2428 7.4874 IR Inten -- 0.3123 2.4209 17.2563 Raman Activ -- 197.8752 75.9670 155.1121 Depolar (P) -- 0.1294 0.7500 0.1500 Depolar (U) -- 0.2291 0.8571 0.2608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 3 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.55 -0.02 0.00 0.06 0.00 0.00 0.05 0.00 13 1 -0.03 -0.03 0.02 0.52 0.40 -0.25 0.52 0.40 -0.25 14 1 -0.03 0.03 0.02 -0.52 0.40 0.25 0.52 -0.40 -0.25 15 1 0.01 -0.55 -0.02 0.00 0.06 0.00 0.00 -0.05 0.00 16 1 0.01 -0.15 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.15 -0.37 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 -0.01 0.00 0.00 21 1 0.14 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.14 -0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 -- 1411.683141939.937762628.12454 X 0.99999 0.00000 0.00409 Y 0.00000 1.00000 0.00000 Z -0.00409 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06135 0.04465 0.03296 Rotational constants (GHZ): 1.27843 0.93031 0.68670 Zero-point vibrational energy 526014.0 (Joules/Mol) 125.72037 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.22 201.59 260.80 291.29 418.79 (Kelvin) 504.11 600.95 602.26 681.65 828.27 900.67 919.40 971.13 1003.67 1054.21 1091.62 1200.33 1200.98 1232.97 1291.12 1300.26 1323.83 1398.95 1471.56 1472.83 1516.98 1574.06 1589.84 1611.80 1671.73 1704.38 1726.72 1739.13 1823.10 1846.36 1875.71 1908.77 1986.16 2003.93 2008.27 2064.38 2069.10 2097.83 2112.12 2123.86 2153.69 2175.18 2200.61 2391.91 2420.88 2630.81 2859.53 2987.28 4646.61 4665.84 4698.35 4708.33 4723.60 4730.41 4730.88 4738.61 4841.12 4880.41 Zero-point correction= 0.200348 (Hartree/Particle) Thermal correction to Energy= 0.209099 Thermal correction to Enthalpy= 0.210043 Thermal correction to Gibbs Free Energy= 0.165629 Sum of electronic and zero-point Energies= -605.518387 Sum of electronic and thermal Energies= -605.509637 Sum of electronic and thermal Enthalpies= -605.508693 Sum of electronic and thermal Free Energies= -605.553107 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.211 35.247 93.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.355 Vibrational 129.434 29.285 21.685 Vibration 1 0.595 1.979 4.923 Vibration 2 0.615 1.913 2.802 Vibration 3 0.630 1.865 2.315 Vibration 4 0.639 1.836 2.111 Vibration 5 0.687 1.690 1.468 Vibration 6 0.727 1.574 1.165 Vibration 7 0.781 1.432 0.900 Vibration 8 0.781 1.430 0.897 Vibration 9 0.831 1.308 0.727 Vibration 10 0.932 1.084 0.493 Q Log10(Q) Ln(Q) Total Bot 0.655041D-76 -76.183732 -175.419525 Total V=0 0.932887D+16 15.969829 36.771890 Vib (Bot) 0.730333D-90 -90.136479 -207.546913 Vib (Bot) 1 0.436119D+01 0.639605 1.472744 Vib (Bot) 2 0.145117D+01 0.161718 0.372370 Vib (Bot) 3 0.110754D+01 0.044360 0.102142 Vib (Bot) 4 0.983943D+00 -0.007030 -0.016187 Vib (Bot) 5 0.656610D+00 -0.182692 -0.420665 Vib (Bot) 6 0.526451D+00 -0.278642 -0.641598 Vib (Bot) 7 0.421133D+00 -0.375580 -0.864806 Vib (Bot) 8 0.419929D+00 -0.376824 -0.867669 Vib (Bot) 9 0.354895D+00 -0.449900 -1.035932 Vib (Bot) 10 0.265845D+00 -0.575372 -1.324843 Vib (V=0) 0.104011D+03 2.017081 4.644501 Vib (V=0) 1 0.488975D+01 0.689287 1.587142 Vib (V=0) 2 0.203489D+01 0.308542 0.710443 Vib (V=0) 3 0.171517D+01 0.234308 0.539514 Vib (V=0) 4 0.160370D+01 0.205122 0.472311 Vib (V=0) 5 0.132531D+01 0.122318 0.281647 Vib (V=0) 6 0.122605D+01 0.088509 0.203799 Vib (V=0) 7 0.115372D+01 0.062101 0.142994 Vib (V=0) 8 0.115295D+01 0.061810 0.142322 Vib (V=0) 9 0.111315D+01 0.046553 0.107192 Vib (V=0) 10 0.106628D+01 0.027871 0.064176 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.960355D+06 5.982432 13.775059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026885 0.000008347 -0.000041634 2 6 0.000003827 -0.000001614 0.000000767 3 6 0.000004478 0.000001394 0.000001513 4 6 -0.000027153 -0.000008182 -0.000042712 5 6 0.000046160 -0.000045058 0.000039760 6 6 0.000002506 -0.000002693 -0.000005099 7 8 -0.000013168 -0.000000327 0.000014801 8 6 0.000006390 0.000003112 0.000001235 9 6 0.000043978 0.000044927 0.000037171 10 6 -0.000012546 -0.000004913 0.000005568 11 6 -0.000012388 0.000005026 0.000005965 12 1 0.000002859 0.000000650 0.000004022 13 1 -0.000000265 0.000000865 0.000002570 14 1 -0.000000244 -0.000000902 0.000002555 15 1 0.000002983 -0.000000617 0.000004022 16 1 -0.000005998 0.000001402 -0.000002157 17 8 -0.000002304 -0.000003425 -0.000002277 18 8 -0.000003642 0.000003416 -0.000004741 19 1 -0.000005145 -0.000001450 -0.000002151 20 1 -0.000002493 0.000003041 -0.000000680 21 1 0.000000594 0.000006704 -0.000008881 22 1 -0.000002279 -0.000003023 -0.000000650 23 1 0.000000735 -0.000006677 -0.000008967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046160 RMS 0.000016005 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 --- 0.00054 0.00582 0.00767 0.01184 0.01239 Eigenvalues --- 0.01251 0.02233 0.02900 0.04629 0.04690 Eigenvalues --- 0.05460 0.05490 0.05624 0.05846 0.05923 Eigenvalues --- 0.05962 0.06094 0.06179 0.06629 0.07006 Eigenvalues --- 0.07204 0.08806 0.09689 0.09696 0.11989 Eigenvalues --- 0.13251 0.13561 0.15704 0.16769 0.16884 Eigenvalues --- 0.19351 0.21353 0.23639 0.25089 0.26401 Eigenvalues --- 0.31756 0.31809 0.35165 0.35769 0.38287 Eigenvalues --- 0.41545 0.41608 0.53347 0.54079 0.57437 Eigenvalues --- 0.57827 0.65657 0.68201 0.74286 0.78167 Eigenvalues --- 0.83260 0.83554 0.83702 0.88578 0.93750 Eigenvalues --- 0.95976 1.00382 1.01748 1.03440 1.07674 Eigenvalues --- 1.66986 2.01376 2.17167 Angle between quadratic step and forces= 69.26 degrees. Linear search not attempted -- first point. TrRot= 0.000011 0.000005 0.000016 0.000000 0.000008 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07731 -0.00003 0.00000 -0.00003 -0.00001 2.07729 Y1 2.44481 0.00001 0.00000 0.00005 0.00006 2.44486 Z1 -0.07481 -0.00004 0.00000 -0.00015 -0.00015 -0.07496 X2 4.41329 0.00000 0.00000 0.00007 0.00007 4.41335 Y2 1.24658 0.00000 0.00000 0.00001 0.00001 1.24658 Z2 -1.22331 0.00000 0.00000 0.00005 0.00003 -1.22329 X3 4.41324 0.00000 0.00000 0.00007 0.00007 4.41330 Y3 -1.24680 0.00000 0.00000 0.00001 0.00001 -1.24679 Z3 -1.22324 0.00000 0.00000 0.00002 0.00000 -1.22324 X4 2.07720 -0.00003 0.00000 -0.00002 -0.00001 2.07719 Y4 -2.44487 -0.00001 0.00000 -0.00007 -0.00006 -2.44494 Z4 -0.07468 -0.00004 0.00000 -0.00019 -0.00019 -0.07487 X5 -0.21882 0.00005 0.00000 0.00008 0.00008 -0.21874 Y5 -1.45059 -0.00005 0.00000 -0.00007 -0.00006 -1.45066 Z5 -1.60841 0.00004 0.00000 0.00008 0.00010 -1.60831 X6 -2.69575 0.00000 0.00000 0.00008 0.00008 -2.69567 Y6 -2.17876 0.00000 0.00000 0.00000 0.00001 -2.17875 Z6 -0.36625 -0.00001 0.00000 0.00016 0.00020 -0.36605 X7 -3.99084 -0.00001 0.00000 0.00027 0.00028 -3.99056 Y7 0.00006 0.00000 0.00000 0.00002 0.00003 0.00009 Z7 0.27959 0.00001 0.00000 0.00057 0.00062 0.28021 X8 -2.69566 0.00001 0.00000 0.00007 0.00008 -2.69558 Y8 2.17882 0.00000 0.00000 0.00003 0.00004 2.17886 Z8 -0.36629 0.00000 0.00000 0.00012 0.00016 -0.36613 X9 -0.21877 0.00004 0.00000 0.00009 0.00009 -0.21868 Y9 1.45054 0.00004 0.00000 0.00008 0.00008 1.45062 Z9 -1.60846 0.00004 0.00000 0.00008 0.00010 -1.60836 X10 1.85190 -0.00001 0.00000 -0.00016 -0.00013 1.85177 Y10 1.47272 0.00000 0.00000 -0.00002 -0.00002 1.47270 Z10 2.68380 0.00001 0.00000 -0.00012 -0.00012 2.68368 X11 1.85180 -0.00001 0.00000 -0.00012 -0.00009 1.85171 Y11 -1.47262 0.00001 0.00000 -0.00004 -0.00004 -1.47266 Z11 2.68388 0.00001 0.00000 -0.00014 -0.00014 2.68374 X12 2.11722 0.00000 0.00000 0.00008 0.00009 2.11731 Y12 4.48413 0.00000 0.00000 0.00006 0.00006 4.48419 Z12 -0.13096 0.00000 0.00000 -0.00003 -0.00004 -0.13100 X13 5.92443 0.00000 0.00000 0.00019 0.00019 5.92462 Y13 2.38574 0.00000 0.00000 0.00002 0.00002 2.38576 Z13 -1.94230 0.00000 0.00000 0.00033 0.00029 -1.94200 X14 5.92434 0.00000 0.00000 0.00019 0.00019 5.92452 Y14 -2.38607 0.00000 0.00000 0.00001 0.00001 -2.38606 Z14 -1.94216 0.00000 0.00000 0.00028 0.00025 -1.94192 X15 2.11703 0.00000 0.00000 0.00009 0.00010 2.11713 Y15 -4.48420 0.00000 0.00000 -0.00007 -0.00006 -4.48426 Z15 -0.13072 0.00000 0.00000 -0.00011 -0.00011 -0.13083 X16 -0.17428 -0.00001 0.00000 -0.00021 -0.00024 -0.17452 Y16 -2.23502 0.00000 0.00000 0.00008 0.00008 -2.23493 Z16 -3.49386 0.00000 0.00000 0.00000 0.00002 -3.49384 X17 -3.50823 0.00000 0.00000 -0.00009 -0.00008 -3.50831 Y17 -4.22543 0.00000 0.00000 0.00000 0.00001 -4.22542 Z17 0.08407 0.00000 0.00000 -0.00012 -0.00007 0.08399 X18 -3.50801 0.00000 0.00000 -0.00014 -0.00012 -3.50813 Y18 4.22553 0.00000 0.00000 0.00004 0.00005 4.22558 Z18 0.08407 0.00000 0.00000 -0.00028 -0.00024 0.08383 X19 -0.17426 -0.00001 0.00000 -0.00016 -0.00017 -0.17443 Y19 2.23488 0.00000 0.00000 -0.00006 -0.00006 2.23483 Z19 -3.49395 0.00000 0.00000 0.00000 0.00002 -3.49392 X20 0.15299 0.00000 0.00000 -0.00021 -0.00016 0.15283 Y20 2.21182 0.00000 0.00000 -0.00002 -0.00002 2.21180 Z20 3.55427 0.00000 0.00000 -0.00020 -0.00018 3.55409 X21 3.44102 0.00000 0.00000 -0.00020 -0.00015 3.44087 Y21 2.18219 0.00001 0.00000 0.00007 0.00007 2.18226 Z21 3.75504 -0.00001 0.00000 -0.00014 -0.00015 3.75488 X22 0.15282 0.00000 0.00000 -0.00012 -0.00008 0.15274 Y22 -2.21156 0.00000 0.00000 -0.00011 -0.00010 -2.21166 Z22 3.55434 0.00000 0.00000 -0.00019 -0.00017 3.55417 X23 3.44084 0.00000 0.00000 -0.00010 -0.00006 3.44078 Y23 -2.18215 -0.00001 0.00000 -0.00010 -0.00010 -2.18225 Z23 3.75519 -0.00001 0.00000 -0.00022 -0.00023 3.75497 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.807492D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RHF|3-21G|C10H10O3|SL4911|03-Dec-2 013|0||# freq rhf/3-21g geom=connectivity||Exo_Product_HF_Freq||0,1|C, 1.09926384,1.29373721,-0.03958871|C,2.33541063,0.65965922,-0.64735031| C,2.33538354,-0.65977773,-0.64731267|C,1.09920945,-1.29377137,-0.03951 871|C,-0.11579208,-0.76762165,-0.85113299|C,-1.42652926,-1.15294928,-0 .19381278|O,-2.11186083,0.00003404,0.14795168|C,-1.42648375,1.15298236 ,-0.19383401|C,-0.11576645,0.76759113,-0.85115989|C,0.9799849,0.779327 46,1.42020764|C,0.97993187,-0.77927589,1.42024703|H,1.12038415,2.37289 871,-0.06930204|H,3.13507496,1.26248139,-1.02782045|H,3.1350235,-1.262 65409,-1.02774808|H,1.12028524,-2.37293556,-0.06917233|H,-0.09222715,- 1.18272072,-1.84887219|O,-1.85647283,-2.23600132,0.04448594|O,-1.85636 037,2.23605613,0.04448803|H,-0.09221214,1.18264989,-1.84891679|H,0.080 95882,1.17044397,1.88083898|H,1.82090878,1.15476604,1.98708066|H,0.080 86629,-1.17030572,1.88087628|H,1.82081363,-1.15474348,1.98716319||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-605.7187354|RMSD=5.960e-009|RMSF=1. 600e-005|ZeroPoint=0.2003482|Thermal=0.2090985|Dipole=2.16949,-0.00004 59,-0.7243194|DipoleDeriv=0.1134175,-0.0311105,0.0926001,0.0515962,0.1 303448,0.0143642,0.1364093,0.017521,0.0843491,0.0231096,0.0064169,-0.1 464526,-0.0074504,-0.0082553,0.0016663,-0.157256,0.0113034,-0.1983876, 0.0231106,-0.0064261,-0.146452,0.0074388,-0.0082576,-0.0016709,-0.1572 577,-0.0113059,-0.1983889,0.1134176,0.0311161,0.0925998,-0.0515892,0.1 303449,-0.014373,0.1364112,-0.0175313,0.0843556,-0.249479,-0.0311044,0 .0433101,0.01909,-0.049782,0.0382606,0.0609542,0.0737207,-0.0126793,1. 1700725,-0.1516541,-0.1813435,0.2109216,1.8938393,-0.0158527,-0.338817 5,0.076104,0.5105951,-0.7988599,-0.0000193,0.1339017,-0.0000249,-1.753 3342,-0.0000019,0.2386263,0.0000086,-0.3639532,1.1700605,0.1516973,-0. 1813501,-0.2108789,1.8938349,0.0158595,-0.3388273,-0.0760926,0.5106004 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THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:34:30 2013.