Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2456. 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_B3 LYP_Freq.chk Default route: MaxDisk=10GB ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 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; ---------------------- Exo_Product_B3LYP_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 3.13508 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 1.099210 -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 0.779328 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 -1.027821 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 -1.856361 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 -1.154744 1.987163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516406 0.000000 3 C 2.390302 1.319437 0.000000 4 C 2.587509 2.390302 1.516406 0.000000 5 C 2.526691 2.843775 2.461998 1.552991 0.000000 6 C 3.519900 4.200410 3.821109 2.534363 1.516107 7 O 3.467011 4.565724 4.565718 3.466995 2.360457 8 C 2.534365 3.821112 4.200404 3.519879 2.416335 9 C 1.552990 2.462003 2.843778 2.526686 1.535213 10 C 1.552369 2.475136 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 3.414077 3.836753 14 H 3.414076 2.116453 1.071268 2.263207 3.293031 15 H 3.666853 3.317748 2.178445 1.079777 2.171724 16 H 3.290289 3.275889 2.758715 2.169243 1.080901 17 O 4.604618 5.141535 4.531526 3.103371 2.447089 18 O 3.103345 4.531514 5.141514 4.604578 3.585219 19 H 2.169245 2.758738 3.275914 3.290299 2.190819 20 H 2.177198 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 3.482825 3.432994 2.921616 2.521888 0.000000 11 C 2.921622 3.432964 3.482774 2.958487 1.558603 12 H 4.351308 4.015607 2.826702 2.171724 2.185823 13 H 5.228586 5.523274 4.638464 3.293038 3.297074 14 H 4.638453 5.523265 5.228582 3.836759 3.847905 15 H 2.826688 4.015582 4.351284 3.464425 3.489226 16 H 2.126140 3.076546 3.158307 2.190822 3.960575 17 O 1.189386 2.252950 3.424456 3.585221 4.362375 18 O 3.424456 2.252949 1.189387 2.447089 3.472682 19 H 3.158290 3.076532 2.126137 1.080901 3.464022 20 H 3.460471 3.030052 2.564558 2.768539 1.083237 21 H 4.541773 4.492492 3.911771 3.457778 1.081412 22 H 2.564543 3.029980 3.460375 3.355314 2.195837 23 H 3.911764 4.492454 4.541728 3.937232 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 2.525136 0.000000 15 H 2.185823 4.745835 4.265518 2.492140 0.000000 16 H 3.464020 4.156889 4.131419 3.331033 2.460514 17 O 3.472745 5.487858 6.189085 5.197320 2.982073 18 O 4.362281 2.982060 5.197319 6.189070 5.487818 19 H 3.960566 2.460510 3.331059 4.131450 4.156902 20 H 2.195838 2.515821 4.218578 4.869000 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 2.794060 0.000000 18 O 4.287775 4.472058 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 4.882466 5.366015 4.297111 4.286687 1.743261 22 H 3.733784 2.874251 4.327641 4.413356 2.340750 23 H 4.286686 4.297156 5.365922 4.882478 2.906011 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 1.099210 -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 0.779328 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 -1.027821 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 -1.856361 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 -1.154744 1.987163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784320 0.9303087 0.6867030 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4675621848 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= 215 RedAO= T EigKep= 7.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. 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) = -612.753140901 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D+02 4.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D+01 7.09D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.07D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.83D-04 6.85D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-06 1.80D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-09 6.79D-06. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-12 2.09D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.35D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 93.98 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21896 -19.16110 -19.16110 -10.33477 -10.33475 Alpha occ. eigenvalues -- -10.22359 -10.22338 -10.21528 -10.21525 -10.19667 Alpha occ. eigenvalues -- -10.19649 -10.19588 -10.19490 -1.14315 -1.07906 Alpha occ. eigenvalues -- -1.03962 -0.89590 -0.79713 -0.78297 -0.76111 Alpha occ. eigenvalues -- -0.69219 -0.64106 -0.63621 -0.60992 -0.56990 Alpha occ. eigenvalues -- -0.54457 -0.51519 -0.51333 -0.48455 -0.47096 Alpha occ. eigenvalues -- -0.46139 -0.44324 -0.44082 -0.42585 -0.42407 Alpha occ. eigenvalues -- -0.40838 -0.40677 -0.40270 -0.37838 -0.37756 Alpha occ. eigenvalues -- -0.33315 -0.33170 -0.32921 -0.32271 -0.30485 Alpha occ. eigenvalues -- -0.27705 -0.26581 Alpha virt. eigenvalues -- -0.02858 -0.00242 0.00657 0.07258 0.10276 Alpha virt. eigenvalues -- 0.11213 0.12638 0.13040 0.14533 0.14879 Alpha virt. eigenvalues -- 0.16048 0.17041 0.17759 0.18004 0.19171 Alpha virt. eigenvalues -- 0.19203 0.21352 0.21592 0.22634 0.25110 Alpha virt. eigenvalues -- 0.25326 0.28001 0.33925 0.34366 0.34793 Alpha virt. eigenvalues -- 0.37154 0.39875 0.42602 0.45256 0.47553 Alpha virt. eigenvalues -- 0.49860 0.51895 0.54004 0.55461 0.58195 Alpha virt. eigenvalues -- 0.58633 0.60056 0.60272 0.61410 0.62544 Alpha virt. eigenvalues -- 0.62668 0.62951 0.64613 0.66632 0.67865 Alpha virt. eigenvalues -- 0.70459 0.70537 0.70595 0.74748 0.75944 Alpha virt. eigenvalues -- 0.77266 0.79885 0.80912 0.82024 0.83157 Alpha virt. eigenvalues -- 0.83761 0.84403 0.84748 0.86363 0.86495 Alpha virt. eigenvalues -- 0.86633 0.88411 0.90255 0.91389 0.95552 Alpha virt. eigenvalues -- 0.95724 0.97913 0.98286 1.01345 1.01443 Alpha virt. eigenvalues -- 1.03166 1.07485 1.07955 1.08119 1.11178 Alpha virt. eigenvalues -- 1.12880 1.18388 1.20711 1.23384 1.24126 Alpha virt. eigenvalues -- 1.28111 1.32702 1.37677 1.39452 1.39636 Alpha virt. eigenvalues -- 1.46271 1.49145 1.53287 1.57046 1.61440 Alpha virt. eigenvalues -- 1.62541 1.63885 1.67188 1.68096 1.68161 Alpha virt. eigenvalues -- 1.71711 1.72141 1.73249 1.73249 1.76579 Alpha virt. eigenvalues -- 1.76978 1.77903 1.79539 1.81209 1.84910 Alpha virt. eigenvalues -- 1.85579 1.87392 1.89025 1.89780 1.91548 Alpha virt. eigenvalues -- 1.96072 1.98276 2.00226 2.01089 2.01941 Alpha virt. eigenvalues -- 2.03894 2.06211 2.06789 2.07132 2.12641 Alpha virt. eigenvalues -- 2.15150 2.18204 2.21487 2.23667 2.25239 Alpha virt. eigenvalues -- 2.27614 2.32789 2.34205 2.35366 2.39742 Alpha virt. eigenvalues -- 2.43247 2.45701 2.46005 2.47325 2.51381 Alpha virt. eigenvalues -- 2.54679 2.59939 2.61893 2.62535 2.65075 Alpha virt. eigenvalues -- 2.67708 2.70895 2.72767 2.74284 2.74345 Alpha virt. eigenvalues -- 2.75830 2.82320 2.83228 2.86438 2.90124 Alpha virt. eigenvalues -- 2.98093 2.99773 3.01909 3.15540 3.23954 Alpha virt. eigenvalues -- 4.06513 4.13519 4.13949 4.25199 4.27417 Alpha virt. eigenvalues -- 4.36672 4.42674 4.43764 4.53879 4.60031 Alpha virt. eigenvalues -- 4.64686 4.88533 4.99308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929603 0.383377 -0.043963 -0.002814 -0.037251 0.000325 2 C 0.383377 4.930188 0.670959 -0.043963 -0.028526 0.000953 3 C -0.043963 0.670959 4.930189 0.383377 -0.038029 0.004019 4 C -0.002814 -0.043963 0.383377 4.929605 0.343865 -0.026444 5 C -0.037251 -0.028526 -0.038029 0.343865 5.427829 0.285267 6 C 0.000325 0.000953 0.004019 -0.026444 0.285267 4.373506 7 O -0.000125 -0.000134 -0.000134 -0.000125 -0.095977 0.211497 8 C -0.026446 0.004019 0.000953 0.000325 -0.040877 -0.015211 9 C 0.343865 -0.038029 -0.028527 -0.037251 0.249323 -0.040877 10 C 0.375633 -0.034849 -0.033020 -0.040068 -0.023929 0.001679 11 C -0.040068 -0.033020 -0.034848 0.375631 -0.039438 -0.006710 12 H 0.373037 -0.033014 0.006616 -0.000127 0.006012 -0.000088 13 H -0.046700 0.371877 -0.047987 0.005921 0.000029 0.000014 14 H 0.005921 -0.047987 0.371876 -0.046700 0.003315 -0.000129 15 H -0.000127 0.006616 -0.033014 0.373038 -0.041488 -0.002613 16 H 0.002516 0.000241 -0.003486 -0.024966 0.357892 -0.027503 17 O -0.000001 -0.000010 0.000101 0.002338 -0.076659 0.603763 18 O 0.002338 0.000101 -0.000010 -0.000001 0.003242 0.000073 19 H -0.024966 -0.003486 0.000241 0.002516 -0.029540 0.003778 20 H -0.031873 0.004571 0.001109 0.001108 0.001961 -0.000646 21 H -0.031157 -0.003861 0.001959 0.001418 0.000164 -0.000051 22 H 0.001108 0.001109 0.004571 -0.031874 -0.011570 0.011530 23 H 0.001418 0.001959 -0.003861 -0.031157 0.005717 0.000107 7 8 9 10 11 12 1 C -0.000125 -0.026446 0.343865 0.375633 -0.040068 0.373037 2 C -0.000134 0.004019 -0.038029 -0.034849 -0.033020 -0.033014 3 C -0.000134 0.000953 -0.028527 -0.033020 -0.034848 0.006616 4 C -0.000125 0.000325 -0.037251 -0.040068 0.375631 -0.000127 5 C -0.095977 -0.040877 0.249323 -0.023929 -0.039438 0.006012 6 C 0.211497 -0.015211 -0.040877 0.001679 -0.006710 -0.000088 7 O 8.340841 0.211501 -0.095977 0.001322 0.001322 0.000106 8 C 0.211501 4.373507 0.285268 -0.006709 0.001679 -0.002613 9 C -0.095977 0.285268 5.427832 -0.039438 -0.023929 -0.041487 10 C 0.001322 -0.006709 -0.039438 5.104435 0.346471 -0.037869 11 C 0.001322 0.001679 -0.023929 0.346471 5.104438 0.005267 12 H 0.000106 -0.002613 -0.041487 -0.037869 0.005267 0.582496 13 H 0.000001 -0.000129 0.003315 0.003598 -0.000187 -0.005612 14 H 0.000001 0.000014 0.000029 -0.000187 0.003598 -0.000135 15 H 0.000106 -0.000088 0.006013 0.005267 -0.037869 -0.000002 16 H 0.002010 0.003778 -0.029540 0.000065 0.005184 -0.000137 17 O -0.064960 0.000073 0.003242 0.000046 -0.003455 0.000001 18 O -0.064960 0.603759 -0.076660 -0.003456 0.000046 0.004076 19 H 0.002010 -0.027503 0.357891 0.005183 0.000065 -0.003774 20 H -0.000812 0.011530 -0.011570 0.365216 -0.032548 -0.001256 21 H 0.000025 0.000107 0.005717 0.372901 -0.029496 -0.002722 22 H -0.000812 -0.000646 0.001961 -0.032548 0.365216 -0.000136 23 H 0.000025 -0.000051 0.000164 -0.029496 0.372901 -0.000148 13 14 15 16 17 18 1 C -0.046700 0.005921 -0.000127 0.002516 -0.000001 0.002338 2 C 0.371877 -0.047987 0.006616 0.000241 -0.000010 0.000101 3 C -0.047987 0.371876 -0.033014 -0.003486 0.000101 -0.000010 4 C 0.005921 -0.046700 0.373038 -0.024966 0.002338 -0.000001 5 C 0.000029 0.003315 -0.041488 0.357892 -0.076659 0.003242 6 C 0.000014 -0.000129 -0.002613 -0.027503 0.603763 0.000073 7 O 0.000001 0.000001 0.000106 0.002010 -0.064960 -0.064960 8 C -0.000129 0.000014 -0.000088 0.003778 0.000073 0.603759 9 C 0.003315 0.000029 0.006013 -0.029540 0.003242 -0.076660 10 C 0.003598 -0.000187 0.005267 0.000065 0.000046 -0.003456 11 C -0.000187 0.003598 -0.037869 0.005184 -0.003455 0.000046 12 H -0.005612 -0.000135 -0.000002 -0.000137 0.000001 0.004076 13 H 0.584615 -0.007246 -0.000135 -0.000014 0.000000 0.000001 14 H -0.007246 0.584616 -0.005612 0.000727 0.000001 0.000000 15 H -0.000135 -0.005612 0.582497 -0.003774 0.004076 0.000001 16 H -0.000014 0.000727 -0.003774 0.539456 -0.000766 -0.000039 17 O 0.000000 0.000001 0.004076 -0.000766 7.962722 -0.000030 18 O 0.000001 0.000000 0.000001 -0.000039 -0.000030 7.962726 19 H 0.000727 -0.000014 -0.000137 -0.006705 -0.000039 -0.000766 20 H -0.000187 0.000020 -0.000136 -0.000017 -0.000003 0.002097 21 H 0.000600 -0.000015 -0.000148 0.000013 -0.000001 -0.000005 22 H 0.000020 -0.000187 -0.001255 0.000077 0.002096 -0.000003 23 H -0.000015 0.000600 -0.002722 -0.000161 -0.000005 -0.000001 19 20 21 22 23 1 C -0.024966 -0.031873 -0.031157 0.001108 0.001418 2 C -0.003486 0.004571 -0.003861 0.001109 0.001959 3 C 0.000241 0.001109 0.001959 0.004571 -0.003861 4 C 0.002516 0.001108 0.001418 -0.031874 -0.031157 5 C -0.029540 0.001961 0.000164 -0.011570 0.005717 6 C 0.003778 -0.000646 -0.000051 0.011530 0.000107 7 O 0.002010 -0.000812 0.000025 -0.000812 0.000025 8 C -0.027503 0.011530 0.000107 -0.000646 -0.000051 9 C 0.357891 -0.011570 0.005717 0.001961 0.000164 10 C 0.005183 0.365216 0.372901 -0.032548 -0.029496 11 C 0.000065 -0.032548 -0.029496 0.365216 0.372901 12 H -0.003774 -0.001256 -0.002722 -0.000136 -0.000148 13 H 0.000727 -0.000187 0.000600 0.000020 -0.000015 14 H -0.000014 0.000020 -0.000015 -0.000187 0.000600 15 H -0.000137 -0.000136 -0.000148 -0.001255 -0.002722 16 H -0.006705 -0.000017 0.000013 0.000077 -0.000161 17 O -0.000039 -0.000003 -0.000001 0.002096 -0.000005 18 O -0.000766 0.002097 -0.000005 -0.000003 -0.000001 19 H 0.539456 0.000077 -0.000161 -0.000017 0.000013 20 H 0.000077 0.560484 -0.032473 -0.007105 0.003895 21 H -0.000161 -0.032473 0.567939 0.003895 -0.010406 22 H -0.000017 -0.007105 0.003895 0.560487 -0.032473 23 H 0.000013 0.003895 -0.010406 -0.032473 0.567938 Mulliken charges: 1 1 C -0.133650 2 C -0.109090 3 C -0.109090 4 C -0.133650 5 C -0.221333 6 C 0.623760 7 O -0.446750 8 C 0.623760 9 C -0.221335 10 C -0.300247 11 C -0.300249 12 H 0.151508 13 H 0.137494 14 H 0.137494 15 H 0.151508 16 H 0.185150 17 O -0.432531 18 O -0.432531 19 H 0.185151 20 H 0.166558 21 H 0.155757 22 H 0.166557 23 H 0.155758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017859 2 C 0.028404 3 C 0.028404 4 C 0.017858 5 C -0.036183 6 C 0.623760 7 O -0.446750 8 C 0.623760 9 C -0.036184 10 C 0.022068 11 C 0.022066 17 O -0.432531 18 O -0.432531 APT charges: 1 1 C 0.124300 2 C -0.032547 3 C -0.032547 4 C 0.124302 5 C -0.079014 6 C 1.117063 7 O -0.877144 8 C 1.117058 9 C -0.079011 10 C 0.059954 11 C 0.059954 12 H -0.025975 13 H 0.016170 14 H 0.016170 15 H -0.025975 16 H -0.002509 17 O -0.697821 18 O -0.697820 19 H -0.002509 20 H -0.016527 21 H -0.024521 22 H -0.016530 23 H -0.024521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098325 2 C -0.016377 3 C -0.016378 4 C 0.098327 5 C -0.081523 6 C 1.117063 7 O -0.877144 8 C 1.117058 9 C -0.081520 10 C 0.018905 11 C 0.018904 17 O -0.697821 18 O -0.697820 Electronic spatial extent (au): = 1803.4344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3949 Y= -0.0001 Z= -1.4197 Tot= 4.6186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6413 YY= -82.3473 ZZ= -70.0045 XY= -0.0001 XZ= 2.1024 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9769 YY= -4.6829 ZZ= 7.6599 XY= -0.0001 XZ= 2.1024 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1363 YYY= -0.0013 ZZZ= -0.4788 XYY= 24.7012 XXY= 0.0011 XXZ= -7.2642 XZZ= -8.8038 YZZ= 0.0002 YYZ= -3.4564 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.7979 YYYY= -834.8269 ZZZZ= -360.6717 XXXY= -0.0026 XXXZ= -4.1792 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= 5.8393 ZZZY= -0.0003 XXYY= -352.7715 XXZZ= -243.0920 YYZZ= -181.3520 XXYZ= -0.0004 YYXZ= 0.0298 ZZXY= 0.0003 N-N= 8.384675621848D+02 E-N=-3.104521068290D+03 KE= 6.076087625096D+02 Exact polarizability: 96.755 0.000 109.060 -5.062 0.000 76.123 Approx polarizability: 135.941 0.001 186.760 -9.857 0.000 114.189 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 --- -85.6002 -64.5942 -61.2962 -48.1830 -0.0007 0.0005 Low frequencies --- 0.0009 101.2158 147.0659 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.5031016 17.5996369 13.2733750 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 -- -67.7710 100.9851 146.5973 Red. masses -- 3.8326 15.9025 2.8098 Frc consts -- 0.0104 0.0955 0.0356 IR Inten -- 0.2856 3.2080 0.3562 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.11 0.00 0.00 0.01 0.05 0.00 0.04 2 6 0.01 -0.05 -0.08 0.00 0.00 0.02 0.02 -0.04 -0.01 3 6 -0.01 -0.05 0.08 0.00 0.00 0.02 -0.02 -0.04 0.01 4 6 -0.03 0.03 0.11 0.00 0.00 0.01 -0.05 0.00 -0.04 5 6 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.07 -0.05 6 6 -0.01 -0.04 -0.08 0.03 0.00 0.06 0.04 0.02 -0.01 7 8 0.00 -0.06 0.00 0.35 0.00 0.69 0.00 -0.01 0.00 8 6 0.01 -0.04 0.08 0.03 0.00 0.06 -0.04 0.02 0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.07 0.05 10 6 0.11 0.16 -0.06 -0.01 0.00 0.01 0.16 -0.03 0.03 11 6 -0.11 0.16 0.06 -0.01 0.00 0.01 -0.16 -0.03 -0.03 12 1 0.06 0.03 -0.20 0.00 0.00 0.00 0.11 0.00 0.06 13 1 0.01 -0.11 -0.16 0.00 0.00 0.01 0.04 -0.06 0.00 14 1 -0.01 -0.11 0.16 0.00 0.00 0.01 -0.04 -0.06 0.00 15 1 -0.06 0.03 0.20 0.00 0.00 0.00 -0.11 0.00 -0.06 16 1 0.11 -0.03 0.01 -0.01 -0.03 0.00 -0.01 0.13 -0.07 17 8 -0.04 -0.05 -0.19 -0.19 -0.01 -0.40 0.15 0.00 0.09 18 8 0.04 -0.05 0.19 -0.19 0.01 -0.40 -0.15 0.00 -0.09 19 1 -0.11 -0.03 -0.01 -0.01 0.03 0.00 0.01 0.13 0.07 20 1 0.24 0.34 0.04 -0.02 -0.01 0.01 0.33 0.15 0.22 21 1 0.26 0.06 -0.21 -0.02 0.00 0.01 0.36 -0.25 -0.13 22 1 -0.24 0.34 -0.04 -0.02 0.01 0.01 -0.33 0.15 -0.22 23 1 -0.26 0.06 0.21 -0.02 0.00 0.01 -0.36 -0.25 0.13 4 5 6 A A A Frequencies -- 152.5894 227.9020 292.0356 Red. masses -- 5.0824 2.8232 2.5004 Frc consts -- 0.0697 0.0864 0.1256 IR Inten -- 4.2172 0.8012 4.4760 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.08 -0.08 0.01 0.03 0.02 0.00 -0.09 2 6 -0.01 0.00 -0.08 -0.05 0.15 0.00 0.12 0.00 0.10 3 6 -0.01 0.00 -0.08 0.05 0.15 0.00 0.12 0.00 0.10 4 6 0.06 0.00 0.08 0.08 0.01 -0.03 0.02 0.00 -0.09 5 6 0.02 0.00 0.16 0.01 -0.09 0.01 -0.03 -0.01 -0.02 6 6 -0.06 0.00 0.01 -0.03 -0.04 0.04 -0.04 0.00 0.02 7 8 -0.13 0.00 -0.14 0.00 0.00 0.00 -0.03 0.00 -0.01 8 6 -0.06 0.00 0.01 0.03 -0.04 -0.04 -0.04 0.00 0.02 9 6 0.02 0.00 0.16 -0.01 -0.09 -0.01 -0.03 0.01 -0.02 10 6 0.23 0.00 0.09 0.10 -0.04 0.03 0.07 0.00 -0.08 11 6 0.23 0.00 0.09 -0.10 -0.04 -0.03 0.07 0.00 -0.08 12 1 0.07 0.00 0.08 -0.22 0.01 0.06 0.03 0.00 -0.10 13 1 -0.11 0.00 -0.28 -0.10 0.22 0.01 0.32 0.00 0.53 14 1 -0.11 0.00 -0.28 0.10 0.22 -0.01 0.32 0.00 0.53 15 1 0.07 0.00 0.08 0.22 0.01 -0.06 0.03 0.00 -0.10 16 1 0.03 0.04 0.14 -0.04 -0.10 0.02 -0.09 0.01 -0.03 17 8 -0.14 0.00 -0.13 -0.14 0.00 0.04 -0.12 0.03 0.04 18 8 -0.14 0.00 -0.13 0.14 0.00 -0.04 -0.12 -0.03 0.04 19 1 0.03 -0.04 0.14 0.04 -0.10 -0.02 -0.09 -0.01 -0.03 20 1 0.28 0.00 0.20 0.27 0.08 0.26 0.09 0.00 -0.03 21 1 0.30 0.00 -0.01 0.30 -0.19 -0.18 0.10 0.00 -0.12 22 1 0.28 0.00 0.20 -0.27 0.08 -0.26 0.09 0.00 -0.03 23 1 0.30 0.00 -0.01 -0.30 -0.19 0.18 0.10 0.00 -0.12 7 8 9 A A A Frequencies -- 357.6750 362.1608 419.3312 Red. masses -- 3.1453 4.4981 5.4943 Frc consts -- 0.2371 0.3476 0.5692 IR Inten -- 4.2125 0.3602 10.4454 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.10 0.06 0.10 -0.07 -0.01 0.06 2 6 0.09 0.00 -0.08 0.13 0.01 0.20 -0.10 0.00 0.04 3 6 0.09 0.00 -0.08 -0.13 0.01 -0.20 -0.10 0.00 0.04 4 6 0.12 0.00 0.00 -0.10 0.06 -0.10 -0.07 0.01 0.06 5 6 0.08 -0.02 0.04 -0.08 -0.03 -0.07 0.04 -0.03 -0.17 6 6 0.02 0.00 0.04 -0.07 -0.08 -0.02 0.03 0.01 -0.16 7 8 0.05 0.00 -0.04 0.00 -0.06 0.00 0.24 0.00 -0.03 8 6 0.02 0.00 0.04 0.07 -0.08 0.02 0.03 -0.01 -0.16 9 6 0.08 0.02 0.04 0.08 -0.03 0.07 0.04 0.03 -0.17 10 6 -0.12 0.00 -0.02 0.02 0.16 0.08 0.08 0.00 0.09 11 6 -0.12 0.00 -0.02 -0.02 0.16 -0.08 0.08 0.00 0.09 12 1 0.15 0.00 0.02 0.07 0.05 -0.05 -0.08 0.00 0.09 13 1 -0.04 0.01 -0.35 0.27 -0.04 0.42 -0.17 -0.01 -0.11 14 1 -0.04 -0.01 -0.35 -0.27 -0.04 -0.42 -0.17 0.01 -0.11 15 1 0.15 0.00 0.02 -0.07 0.05 0.05 -0.08 0.00 0.09 16 1 0.04 0.01 0.03 -0.09 0.04 -0.11 0.26 -0.07 -0.14 17 8 -0.15 0.07 0.06 -0.07 -0.07 0.06 -0.13 0.13 0.12 18 8 -0.15 -0.07 0.06 0.07 -0.07 -0.06 -0.13 -0.13 0.12 19 1 0.04 -0.01 0.03 0.09 0.04 0.11 0.26 0.07 -0.14 20 1 -0.25 -0.01 -0.27 -0.02 0.16 0.02 0.19 0.02 0.28 21 1 -0.29 0.01 0.22 -0.02 0.11 0.18 0.22 -0.01 -0.12 22 1 -0.25 0.01 -0.27 0.02 0.16 -0.02 0.19 -0.02 0.28 23 1 -0.29 -0.01 0.22 0.02 0.11 -0.18 0.23 0.01 -0.12 10 11 12 A A A Frequencies -- 511.3978 564.9226 587.1496 Red. masses -- 3.7377 5.2931 5.2632 Frc consts -- 0.5759 0.9953 1.0690 IR Inten -- 1.3515 7.4550 15.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.01 0.18 0.10 -0.06 0.07 -0.15 0.04 2 6 0.03 -0.04 0.17 0.16 0.15 -0.09 0.21 0.00 0.02 3 6 -0.03 -0.04 -0.17 -0.16 0.15 0.09 0.21 0.00 0.02 4 6 0.06 -0.04 0.01 -0.18 0.10 0.06 0.07 0.15 0.04 5 6 0.00 -0.06 0.14 -0.11 0.05 0.12 -0.09 0.01 -0.16 6 6 0.06 0.08 0.16 -0.08 -0.01 0.13 -0.16 -0.03 -0.11 7 8 0.00 0.07 0.00 0.00 -0.01 0.00 -0.13 0.00 0.13 8 6 -0.06 0.07 -0.16 0.08 -0.01 -0.13 -0.16 0.03 -0.11 9 6 0.00 -0.06 -0.14 0.11 0.05 -0.12 -0.09 -0.01 -0.16 10 6 0.00 0.02 0.00 0.04 -0.14 -0.08 0.02 -0.02 0.11 11 6 0.00 0.02 0.00 -0.04 -0.14 0.08 0.02 0.02 0.11 12 1 -0.05 -0.04 -0.05 0.06 0.11 0.16 0.07 -0.15 0.06 13 1 0.09 0.02 0.37 0.27 -0.04 -0.17 -0.11 0.13 -0.46 14 1 -0.09 0.02 -0.37 -0.27 -0.04 0.17 -0.11 -0.13 -0.46 15 1 0.05 -0.04 0.05 -0.06 0.11 -0.16 0.07 0.15 0.06 16 1 -0.19 -0.25 0.21 -0.15 -0.10 0.18 0.06 -0.12 -0.10 17 8 0.08 0.01 -0.11 0.01 -0.10 -0.03 0.02 -0.07 0.04 18 8 -0.08 0.01 0.11 -0.01 -0.10 0.03 0.02 0.07 0.04 19 1 0.19 -0.25 -0.21 0.15 -0.10 -0.18 0.06 0.12 -0.10 20 1 0.11 0.07 0.15 -0.02 -0.10 -0.23 0.00 0.02 0.02 21 1 0.13 -0.01 -0.18 -0.06 -0.15 0.09 0.00 0.05 0.10 22 1 -0.10 0.07 -0.15 0.02 -0.10 0.23 0.00 -0.02 0.02 23 1 -0.13 -0.01 0.18 0.06 -0.15 -0.09 0.00 -0.05 0.10 13 14 15 A A A Frequencies -- 622.2668 626.3896 646.0274 Red. masses -- 12.0076 4.1790 2.1448 Frc consts -- 2.7394 0.9661 0.5274 IR Inten -- 0.4882 3.2833 21.3008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 0.01 0.04 0.13 0.00 0.09 -0.01 2 6 0.04 0.00 0.01 -0.11 -0.09 -0.09 0.01 0.00 0.17 3 6 0.04 0.00 0.01 0.11 -0.09 0.09 0.01 0.00 0.17 4 6 -0.01 0.06 -0.01 -0.01 0.04 -0.13 0.00 -0.09 -0.01 5 6 0.03 0.11 -0.04 -0.03 0.09 0.02 0.01 -0.01 0.00 6 6 0.02 0.40 0.05 0.04 -0.03 0.21 0.00 0.00 0.02 7 8 -0.26 0.00 0.10 0.00 -0.03 0.00 -0.02 0.00 0.01 8 6 0.02 -0.41 0.05 -0.04 -0.03 -0.21 0.00 0.00 0.02 9 6 0.03 -0.11 -0.04 0.03 0.09 -0.02 0.01 0.01 0.00 10 6 0.00 0.00 0.02 0.00 0.07 0.14 0.01 0.02 -0.12 11 6 0.00 0.00 0.02 0.00 0.07 -0.14 0.01 -0.02 -0.12 12 1 -0.09 -0.06 -0.04 0.17 0.04 0.04 0.02 0.09 -0.03 13 1 -0.06 0.04 -0.13 -0.24 -0.05 -0.30 -0.28 -0.07 -0.56 14 1 -0.06 -0.04 -0.13 0.24 -0.05 0.30 -0.28 0.07 -0.56 15 1 -0.09 0.06 -0.04 -0.17 0.04 -0.04 0.02 -0.09 -0.03 16 1 -0.19 -0.09 0.04 -0.33 0.09 0.01 -0.05 0.02 -0.02 17 8 0.10 0.42 -0.07 -0.06 -0.06 -0.04 0.00 -0.01 0.00 18 8 0.10 -0.42 -0.07 0.06 -0.06 0.04 0.00 0.01 0.00 19 1 -0.19 0.09 0.04 0.33 0.09 -0.01 -0.05 -0.02 -0.02 20 1 0.02 0.03 0.03 -0.03 0.01 0.13 0.07 0.00 0.01 21 1 0.02 0.01 -0.03 -0.02 0.00 0.22 0.08 -0.08 -0.15 22 1 0.02 -0.03 0.03 0.03 0.01 -0.13 0.07 0.00 0.01 23 1 0.02 -0.01 -0.03 0.02 0.00 -0.22 0.08 0.08 -0.15 16 17 18 A A A Frequencies -- 665.3314 708.4556 768.8671 Red. masses -- 4.4896 3.7543 5.8682 Frc consts -- 1.1709 1.1102 2.0439 IR Inten -- 0.2141 0.8962 17.0957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.06 0.08 0.18 0.04 0.08 0.02 0.01 2 6 0.02 -0.06 0.09 -0.07 0.01 -0.03 0.13 0.05 -0.06 3 6 -0.02 -0.06 -0.09 -0.07 -0.01 -0.03 -0.13 0.05 0.06 4 6 0.05 0.07 0.06 0.08 -0.18 0.04 -0.08 0.02 -0.01 5 6 0.12 0.22 0.08 0.06 -0.03 0.03 0.12 -0.13 -0.08 6 6 0.10 -0.09 0.03 -0.13 0.03 -0.17 0.32 -0.02 0.06 7 8 0.00 -0.13 0.00 -0.08 0.00 0.14 0.00 -0.11 0.00 8 6 -0.10 -0.09 -0.03 -0.13 -0.03 -0.17 -0.32 -0.02 -0.06 9 6 -0.12 0.22 -0.08 0.06 0.03 0.03 -0.12 -0.13 0.08 10 6 -0.03 -0.06 -0.08 0.05 0.03 -0.03 0.06 -0.01 0.05 11 6 0.03 -0.06 0.08 0.05 -0.03 -0.03 -0.06 -0.01 -0.05 12 1 0.20 0.07 0.12 0.12 0.19 0.03 -0.10 0.02 -0.03 13 1 0.11 -0.08 0.26 0.15 -0.14 0.19 0.27 -0.15 -0.10 14 1 -0.11 -0.08 -0.26 0.15 0.14 0.19 -0.27 -0.15 0.10 15 1 -0.20 0.07 -0.12 0.12 -0.19 0.03 0.10 0.02 0.03 16 1 0.29 0.21 0.10 0.24 0.10 -0.02 0.03 -0.19 -0.06 17 8 -0.12 0.00 0.04 0.03 0.01 0.04 -0.04 0.15 -0.03 18 8 0.12 0.00 -0.04 0.03 -0.01 0.04 0.04 0.15 0.03 19 1 -0.29 0.21 -0.10 0.24 -0.10 -0.02 -0.03 -0.19 0.06 20 1 0.06 -0.04 0.07 -0.13 -0.17 -0.21 -0.06 -0.03 -0.15 21 1 0.07 -0.05 -0.23 -0.16 0.10 0.24 -0.08 -0.07 0.31 22 1 -0.06 -0.04 -0.07 -0.13 0.17 -0.21 0.06 -0.03 0.15 23 1 -0.07 -0.05 0.23 -0.16 -0.10 0.24 0.08 -0.07 -0.31 19 20 21 A A A Frequencies -- 799.9589 809.5923 843.0462 Red. masses -- 1.4903 3.9849 2.4817 Frc consts -- 0.5619 1.5389 1.0392 IR Inten -- 2.2033 3.5780 1.7257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.06 -0.16 0.06 -0.03 0.12 -0.04 2 6 -0.04 0.00 0.05 0.02 0.00 0.01 0.04 -0.04 -0.02 3 6 -0.04 0.00 0.05 0.02 0.00 0.01 -0.04 -0.04 0.02 4 6 -0.01 0.06 0.00 -0.06 0.16 0.06 0.03 0.12 0.04 5 6 -0.04 0.02 -0.01 0.02 0.07 0.18 0.04 -0.03 0.09 6 6 0.02 0.00 0.02 -0.05 0.00 -0.13 -0.05 0.01 -0.07 7 8 0.03 0.00 -0.03 0.06 0.00 0.04 0.00 0.02 0.00 8 6 0.02 0.00 0.02 -0.05 0.00 -0.13 0.05 0.01 0.07 9 6 -0.04 -0.02 -0.01 0.02 -0.07 0.18 -0.04 -0.03 -0.09 10 6 0.10 -0.03 -0.02 -0.02 -0.10 -0.17 -0.04 -0.02 0.16 11 6 0.10 0.03 -0.02 -0.02 0.10 -0.17 0.04 -0.02 -0.16 12 1 -0.06 -0.06 0.01 -0.13 -0.16 0.14 -0.03 0.12 -0.14 13 1 -0.09 0.00 -0.03 -0.09 0.16 0.02 0.11 -0.20 -0.13 14 1 -0.09 0.00 -0.03 -0.09 -0.16 0.02 -0.11 -0.20 0.13 15 1 -0.06 0.06 0.01 -0.13 0.16 0.14 0.03 0.12 0.14 16 1 -0.03 -0.05 0.02 0.29 0.26 0.12 0.24 -0.18 0.16 17 8 0.00 0.00 -0.01 0.02 0.02 0.03 0.02 0.00 0.01 18 8 0.00 0.00 -0.01 0.02 -0.02 0.03 -0.02 0.00 -0.01 19 1 -0.03 0.05 0.02 0.29 -0.26 0.12 -0.24 -0.18 -0.16 20 1 -0.19 -0.37 -0.29 0.06 0.00 -0.10 0.00 -0.18 0.38 21 1 -0.22 0.33 0.21 0.06 -0.18 -0.25 0.04 -0.15 0.13 22 1 -0.19 0.37 -0.29 0.06 0.00 -0.10 0.00 -0.18 -0.38 23 1 -0.22 -0.33 0.21 0.06 0.18 -0.25 -0.04 -0.15 -0.13 22 23 24 A A A Frequencies -- 857.8666 914.7400 928.6145 Red. masses -- 3.1973 1.4037 3.2107 Frc consts -- 1.3864 0.6920 1.6313 IR Inten -- 11.4244 0.8338 2.3762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.10 -0.01 0.01 -0.01 -0.01 -0.09 -0.08 2 6 0.08 0.00 0.01 -0.06 0.00 -0.11 -0.08 -0.02 0.03 3 6 0.08 0.00 0.01 0.06 0.00 0.11 -0.08 0.02 0.03 4 6 -0.05 -0.04 -0.10 0.01 0.01 0.01 -0.01 0.09 -0.08 5 6 -0.10 0.07 0.12 0.01 0.00 -0.01 0.19 0.09 -0.03 6 6 -0.02 0.01 -0.08 -0.01 0.00 0.01 0.02 -0.04 0.03 7 8 0.13 0.00 -0.03 0.00 0.03 0.00 -0.13 0.00 0.06 8 6 -0.02 -0.01 -0.08 0.01 0.00 -0.01 0.02 0.04 0.03 9 6 -0.10 -0.07 0.12 -0.01 0.00 0.01 0.19 -0.09 -0.03 10 6 0.00 0.14 0.09 0.01 0.00 0.01 0.00 0.10 0.03 11 6 0.00 -0.14 0.09 -0.01 0.00 -0.01 0.00 -0.10 0.03 12 1 -0.15 0.04 -0.40 -0.01 0.01 -0.03 -0.07 -0.10 -0.38 13 1 -0.01 0.02 -0.18 0.30 -0.01 0.62 -0.13 0.03 0.01 14 1 -0.01 -0.02 -0.18 -0.30 -0.01 -0.62 -0.13 -0.03 0.01 15 1 -0.15 -0.04 -0.40 0.01 0.01 0.03 -0.07 0.10 -0.38 16 1 -0.13 0.33 0.02 0.01 0.01 -0.02 0.37 0.18 -0.06 17 8 0.02 0.02 0.01 0.00 -0.01 0.00 -0.04 -0.04 0.01 18 8 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.04 0.04 0.01 19 1 -0.13 -0.33 0.02 -0.01 0.01 0.02 0.37 -0.18 -0.06 20 1 -0.06 0.06 0.05 -0.01 -0.02 -0.01 -0.02 0.12 -0.04 21 1 -0.04 0.22 0.10 -0.02 -0.01 0.06 0.01 0.20 -0.04 22 1 -0.06 -0.06 0.05 0.01 -0.02 0.01 -0.02 -0.12 -0.04 23 1 -0.04 -0.22 0.10 0.02 -0.01 -0.06 0.01 -0.20 -0.04 25 26 27 A A A Frequencies -- 951.4582 962.0538 969.9849 Red. masses -- 2.4122 2.3033 3.6960 Frc consts -- 1.2866 1.2560 2.0488 IR Inten -- 37.2735 0.0459 97.4349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.02 0.14 -0.09 -0.03 0.05 0.07 -0.04 2 6 0.11 -0.02 -0.04 -0.12 -0.04 0.06 -0.07 -0.01 0.09 3 6 -0.11 -0.02 0.04 -0.12 0.04 0.06 0.07 -0.01 -0.09 4 6 0.09 0.01 -0.02 0.14 0.09 -0.03 -0.05 0.07 0.04 5 6 0.01 0.01 -0.10 -0.08 -0.02 0.02 0.11 -0.03 -0.05 6 6 0.01 -0.03 0.06 -0.02 0.01 -0.03 0.03 -0.08 0.04 7 8 0.00 0.14 0.00 0.04 0.00 -0.01 0.00 0.29 0.00 8 6 -0.01 -0.03 -0.06 -0.02 -0.01 -0.03 -0.03 -0.08 -0.04 9 6 -0.01 0.01 0.10 -0.08 0.02 0.02 -0.11 -0.03 0.05 10 6 -0.07 0.01 -0.03 0.00 0.04 0.00 0.09 -0.03 -0.01 11 6 0.07 0.01 0.03 0.00 -0.04 0.00 -0.09 -0.03 0.01 12 1 -0.31 0.02 0.11 0.47 -0.10 -0.14 0.19 0.06 -0.10 13 1 0.25 -0.27 -0.16 -0.12 -0.04 0.08 -0.22 0.11 -0.03 14 1 -0.25 -0.27 0.16 -0.12 0.04 0.08 0.22 0.11 0.03 15 1 0.31 0.02 -0.11 0.47 0.10 -0.14 -0.19 0.06 0.10 16 1 -0.03 0.19 -0.18 -0.12 -0.06 0.04 0.33 -0.02 -0.05 17 8 0.00 -0.05 -0.01 0.01 0.01 0.00 0.00 -0.08 -0.01 18 8 0.00 -0.05 0.01 0.01 -0.01 0.00 0.00 -0.08 0.01 19 1 0.03 0.19 0.18 -0.12 0.06 0.04 -0.33 -0.02 0.05 20 1 0.04 0.00 0.17 0.05 0.32 -0.15 -0.04 -0.05 -0.27 21 1 0.06 0.05 -0.26 0.05 -0.12 0.03 -0.09 -0.09 0.29 22 1 -0.04 0.00 -0.17 0.05 -0.32 -0.15 0.04 -0.05 0.27 23 1 -0.06 0.05 0.26 0.05 0.12 0.03 0.09 -0.09 -0.29 28 29 30 A A A Frequencies -- 1017.8369 1030.0944 1046.6883 Red. masses -- 5.4504 2.3389 2.2067 Frc consts -- 3.3269 1.4622 1.4244 IR Inten -- 35.0545 0.4300 4.6055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.27 -0.05 -0.05 -0.02 0.10 0.01 0.08 0.16 2 6 -0.10 -0.10 0.07 0.04 0.01 -0.03 -0.03 -0.04 -0.02 3 6 0.10 -0.10 -0.07 0.04 -0.01 -0.03 0.03 -0.04 0.02 4 6 0.03 0.27 0.05 -0.05 0.02 0.10 -0.01 0.08 -0.16 5 6 -0.11 -0.10 -0.17 -0.01 -0.08 0.01 0.04 -0.06 0.07 6 6 -0.03 0.07 0.06 -0.01 0.01 0.01 0.00 -0.01 -0.06 7 8 0.00 -0.14 0.00 0.01 0.00 -0.01 0.00 0.03 0.00 8 6 0.03 0.07 -0.06 -0.01 -0.01 0.01 0.00 -0.01 0.06 9 6 0.11 -0.10 0.17 -0.01 0.08 0.01 -0.04 -0.06 -0.07 10 6 -0.01 -0.09 -0.13 0.01 0.18 -0.08 0.01 0.01 -0.08 11 6 0.01 -0.09 0.13 0.01 -0.18 -0.08 -0.01 0.01 0.08 12 1 -0.06 0.27 -0.24 -0.03 -0.02 0.00 0.01 0.09 0.52 13 1 -0.11 -0.11 0.04 -0.06 0.21 0.08 0.06 -0.16 -0.02 14 1 0.11 -0.11 -0.04 -0.06 -0.21 0.08 -0.06 -0.16 0.02 15 1 0.06 0.27 0.24 -0.03 0.02 0.00 -0.01 0.09 -0.52 16 1 -0.20 -0.10 -0.17 0.13 -0.47 0.17 0.05 -0.23 0.14 17 8 0.01 0.04 -0.02 0.01 0.00 0.00 0.01 0.01 0.01 18 8 -0.01 0.04 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 19 1 0.20 -0.10 0.17 0.13 0.47 0.17 -0.05 -0.23 -0.14 20 1 0.03 -0.19 0.02 -0.02 0.18 -0.12 0.03 0.12 -0.14 21 1 -0.01 -0.14 -0.09 -0.01 0.25 -0.09 -0.01 0.11 -0.10 22 1 -0.03 -0.19 -0.02 -0.02 -0.18 -0.12 -0.03 0.12 0.14 23 1 0.01 -0.14 0.09 -0.01 -0.25 -0.09 0.01 0.11 0.10 31 32 33 A A A Frequencies -- 1080.0200 1088.5923 1106.9469 Red. masses -- 1.8681 1.6218 2.9741 Frc consts -- 1.2839 1.1324 2.1471 IR Inten -- 17.4675 1.5715 165.2135 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.01 0.05 0.00 0.07 0.02 -0.03 0.02 2 6 -0.02 0.03 -0.02 -0.01 0.00 0.00 0.02 0.01 0.00 3 6 0.02 0.03 0.02 -0.01 0.00 0.00 -0.02 0.01 0.00 4 6 -0.10 0.00 -0.01 0.05 0.00 0.07 -0.02 -0.03 -0.02 5 6 -0.02 -0.03 -0.04 -0.05 0.11 -0.04 0.14 -0.05 -0.05 6 6 0.04 -0.02 0.01 0.01 -0.01 0.02 -0.14 0.12 0.13 7 8 0.00 0.04 0.00 0.01 0.00 -0.02 0.00 -0.12 0.00 8 6 -0.04 -0.02 -0.01 0.01 0.01 0.02 0.14 0.12 -0.13 9 6 0.02 -0.03 0.04 -0.05 -0.11 -0.04 -0.14 -0.05 0.05 10 6 -0.14 0.00 -0.01 0.02 0.03 -0.03 0.00 0.01 0.01 11 6 0.14 0.00 0.01 0.02 -0.03 -0.03 0.00 0.01 -0.01 12 1 0.40 -0.01 0.01 -0.40 0.01 0.04 0.11 -0.03 0.17 13 1 -0.08 0.15 0.05 0.22 -0.33 -0.05 0.01 0.02 -0.02 14 1 0.08 0.15 -0.05 0.22 0.33 -0.05 -0.01 0.02 0.02 15 1 -0.40 -0.01 -0.01 -0.40 -0.01 0.04 -0.11 -0.03 -0.17 16 1 0.12 -0.16 0.01 0.09 0.00 0.01 0.58 0.13 -0.11 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 19 1 -0.12 -0.16 -0.01 0.09 0.00 0.01 -0.58 0.13 0.11 20 1 0.06 0.11 0.29 0.03 0.25 -0.18 0.00 0.05 -0.02 21 1 0.11 -0.11 -0.32 0.00 -0.17 0.12 0.00 0.05 -0.01 22 1 -0.06 0.11 -0.29 0.03 -0.25 -0.18 0.00 0.05 0.02 23 1 -0.11 -0.11 0.32 0.00 0.17 0.12 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1128.9441 1133.3325 1187.7515 Red. masses -- 1.2736 1.1733 1.2654 Frc consts -- 0.9564 0.8879 1.0518 IR Inten -- 3.0838 2.0221 12.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 -0.02 -0.03 -0.03 -0.01 0.02 -0.07 2 6 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.03 0.02 3 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.03 0.02 4 6 0.01 -0.01 0.06 -0.02 0.03 -0.03 -0.01 -0.02 -0.07 5 6 -0.03 0.04 -0.04 0.02 -0.05 0.02 0.03 -0.03 0.01 6 6 0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.03 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 6 -0.03 -0.04 -0.04 0.02 0.05 0.02 0.03 0.03 0.01 10 6 0.00 0.05 -0.02 -0.01 0.01 0.02 0.03 -0.03 0.04 11 6 0.00 -0.05 -0.02 -0.01 -0.01 0.02 0.03 0.03 0.04 12 1 0.16 0.02 0.27 0.01 -0.03 0.32 -0.26 0.04 0.24 13 1 -0.10 0.22 0.10 0.21 -0.39 -0.12 -0.17 0.27 0.04 14 1 -0.10 -0.22 0.10 0.21 0.39 -0.12 -0.17 -0.27 0.04 15 1 0.16 -0.02 0.27 0.01 0.03 0.32 -0.26 -0.04 0.24 16 1 -0.08 0.47 -0.22 -0.09 0.05 -0.02 -0.11 -0.05 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 -0.47 -0.22 -0.09 -0.05 -0.02 -0.11 0.05 0.01 20 1 0.00 0.06 -0.04 0.00 0.12 -0.06 0.02 0.36 -0.31 21 1 0.00 0.16 -0.09 0.01 0.32 -0.22 -0.01 -0.06 0.12 22 1 0.00 -0.06 -0.04 0.00 -0.12 -0.06 0.02 -0.36 -0.31 23 1 0.00 -0.16 -0.09 0.01 -0.32 -0.22 -0.01 0.06 0.12 37 38 39 A A A Frequencies -- 1236.4511 1238.5229 1249.8933 Red. masses -- 1.7821 1.3664 1.4055 Frc consts -- 1.6052 1.2349 1.2936 IR Inten -- 24.5841 0.4146 0.1476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.03 -0.03 -0.01 -0.03 0.01 0.00 -0.04 2 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.03 -0.03 0.01 3 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.03 -0.03 -0.01 4 6 -0.06 0.01 -0.03 0.03 -0.01 0.03 -0.01 0.00 0.04 5 6 -0.08 -0.11 0.01 -0.07 0.02 -0.05 -0.09 0.03 -0.02 6 6 0.07 -0.02 0.02 0.02 0.00 0.01 0.02 -0.01 0.02 7 8 -0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.07 0.02 0.02 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 9 6 -0.08 0.11 0.01 0.07 0.02 0.05 0.09 0.03 0.02 10 6 0.02 0.00 0.01 0.07 0.01 0.03 -0.03 -0.01 0.05 11 6 0.02 0.00 0.01 -0.07 0.01 -0.03 0.03 -0.01 -0.05 12 1 0.09 -0.01 -0.02 0.18 -0.01 0.21 -0.36 0.01 0.23 13 1 0.05 -0.09 -0.06 0.00 0.02 0.00 -0.05 0.01 0.02 14 1 0.05 0.09 -0.06 0.00 0.02 0.00 0.05 0.01 -0.02 15 1 0.09 0.01 -0.02 -0.18 -0.01 -0.21 0.36 0.01 -0.23 16 1 0.53 0.22 -0.11 0.18 -0.25 0.07 0.35 -0.11 0.06 17 8 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.53 -0.22 -0.11 -0.18 -0.25 -0.07 -0.35 -0.11 -0.06 20 1 0.01 0.12 -0.13 -0.05 -0.34 0.09 0.01 0.33 -0.15 21 1 -0.03 -0.18 0.19 -0.01 0.41 -0.11 0.02 -0.12 0.05 22 1 0.01 -0.12 -0.13 0.05 -0.34 -0.09 -0.01 0.33 0.15 23 1 -0.03 0.17 0.19 0.01 0.41 0.11 -0.02 -0.12 -0.05 40 41 42 A A A Frequencies -- 1260.6448 1291.9261 1292.5801 Red. masses -- 4.6414 1.4796 1.5388 Frc consts -- 4.3460 1.4551 1.5148 IR Inten -- 175.8719 5.1774 5.7605 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 0.06 0.00 0.08 0.09 0.05 -0.04 2 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.01 3 6 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.01 4 6 0.06 0.00 0.02 -0.06 0.00 -0.08 0.09 -0.05 -0.04 5 6 -0.06 -0.01 0.05 -0.06 -0.02 0.06 -0.07 0.04 0.01 6 6 0.26 -0.15 -0.17 0.03 -0.01 0.01 0.01 0.00 0.02 7 8 -0.19 0.00 0.11 0.00 0.01 0.00 0.00 0.00 -0.01 8 6 0.26 0.15 -0.17 -0.03 -0.01 -0.01 0.01 0.00 0.02 9 6 -0.06 0.01 0.05 0.06 -0.02 -0.06 -0.07 -0.04 0.01 10 6 -0.02 0.00 0.00 0.02 0.01 -0.04 -0.04 -0.05 0.02 11 6 -0.02 0.00 0.00 -0.02 0.01 0.04 -0.04 0.05 0.02 12 1 -0.26 0.00 -0.07 -0.27 0.00 -0.28 -0.09 0.06 0.08 13 1 -0.03 0.05 0.03 -0.06 0.08 0.03 -0.08 0.13 0.04 14 1 -0.03 -0.05 0.03 0.06 0.08 -0.03 -0.08 -0.13 0.04 15 1 -0.26 0.00 -0.07 0.27 0.00 0.28 -0.09 -0.06 0.08 16 1 -0.44 -0.17 0.10 0.36 0.28 -0.04 0.45 -0.15 0.11 17 8 -0.04 0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.04 -0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 19 1 -0.44 0.17 0.10 -0.36 0.28 0.04 0.45 0.15 0.11 20 1 -0.01 -0.07 0.06 0.00 -0.26 0.13 0.01 0.00 0.07 21 1 0.03 0.07 -0.12 0.00 0.12 -0.09 0.03 0.32 -0.31 22 1 -0.01 0.07 0.06 0.00 -0.26 -0.13 0.01 0.00 0.07 23 1 0.03 -0.07 -0.12 0.00 0.12 0.09 0.03 -0.31 -0.31 43 44 45 A A A Frequencies -- 1312.0536 1317.8941 1334.6168 Red. masses -- 1.4901 1.3048 1.6283 Frc consts -- 1.5114 1.3352 1.7089 IR Inten -- 2.6111 0.0011 0.1744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 0.04 0.01 -0.07 -0.09 -0.03 0.04 2 6 -0.03 0.03 0.02 0.02 -0.04 -0.01 0.03 0.01 -0.01 3 6 0.03 0.03 -0.02 -0.02 -0.04 0.01 -0.03 0.01 0.01 4 6 0.04 0.01 0.04 -0.04 0.01 0.07 0.09 -0.03 -0.04 5 6 -0.06 -0.08 0.05 0.02 -0.03 0.01 -0.07 0.01 0.00 6 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 9 6 0.06 -0.08 -0.05 -0.02 -0.03 -0.01 0.07 0.01 0.00 10 6 0.00 -0.02 0.04 0.00 0.05 -0.02 0.00 0.07 -0.08 11 6 0.00 -0.02 -0.04 0.00 0.05 0.02 0.00 0.07 0.08 12 1 0.31 0.01 0.18 -0.14 0.03 0.43 0.26 -0.04 -0.01 13 1 0.11 -0.20 -0.05 -0.16 0.25 0.08 0.05 -0.03 -0.02 14 1 -0.11 -0.20 0.05 0.16 0.25 -0.08 -0.05 -0.03 0.02 15 1 -0.31 0.01 -0.18 0.14 0.03 -0.43 -0.26 -0.04 0.01 16 1 0.05 0.48 -0.17 -0.14 0.18 -0.08 0.24 -0.07 0.04 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 0.48 0.17 0.14 0.18 0.08 -0.24 -0.07 -0.04 20 1 -0.01 0.11 -0.09 -0.02 -0.23 0.19 0.00 -0.11 0.06 21 1 0.01 0.07 -0.04 0.00 -0.14 0.11 -0.04 -0.46 0.32 22 1 0.01 0.11 0.09 0.02 -0.23 -0.19 0.00 -0.11 -0.06 23 1 -0.01 0.07 0.04 0.00 -0.14 -0.11 0.04 -0.46 -0.32 46 47 48 A A A Frequencies -- 1346.5300 1367.4243 1379.8597 Red. masses -- 1.8494 1.4376 1.8078 Frc consts -- 1.9757 1.5838 2.0281 IR Inten -- 7.5146 0.0829 0.7260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.01 -0.02 0.03 0.09 0.08 -0.05 -0.03 2 6 0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.12 0.07 0.06 3 6 0.03 0.01 -0.01 0.01 0.00 -0.01 0.12 0.07 -0.06 4 6 -0.11 -0.05 -0.01 -0.02 -0.03 0.09 -0.08 -0.05 0.03 5 6 0.00 0.14 0.00 0.01 -0.03 -0.01 0.02 0.02 -0.01 6 6 0.04 -0.03 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 7 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 9 6 0.00 -0.14 0.00 0.01 0.03 -0.01 -0.02 0.02 0.01 10 6 0.02 -0.03 0.01 0.00 -0.10 0.02 0.00 0.05 -0.02 11 6 0.02 0.03 0.01 0.00 0.10 0.02 0.00 0.05 0.02 12 1 0.54 0.04 0.11 0.00 0.01 -0.49 -0.17 -0.04 0.10 13 1 0.04 -0.04 -0.04 0.03 -0.02 0.00 0.23 -0.51 -0.11 14 1 0.04 0.04 -0.04 0.03 0.02 0.00 -0.23 -0.51 0.11 15 1 0.54 -0.04 0.11 0.00 -0.01 -0.49 0.17 -0.04 -0.10 16 1 0.03 -0.24 0.16 -0.09 0.09 -0.07 -0.02 -0.07 0.02 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.24 0.16 -0.09 -0.09 -0.07 0.02 -0.07 -0.02 20 1 0.01 0.18 -0.17 0.02 0.25 -0.25 -0.03 -0.24 0.16 21 1 -0.02 0.01 0.04 0.01 0.22 -0.21 0.03 -0.10 0.03 22 1 0.01 -0.18 -0.17 0.02 -0.25 -0.25 0.03 -0.24 -0.16 23 1 -0.02 -0.01 0.04 0.01 -0.22 -0.21 -0.03 -0.10 -0.03 49 50 51 A A A Frequencies -- 1510.5779 1532.0983 1761.7222 Red. masses -- 1.0731 1.0879 6.7245 Frc consts -- 1.4427 1.5046 12.2966 IR Inten -- 2.0836 6.0475 2.3546 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 0.00 -0.05 0.00 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.50 0.02 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.50 0.02 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 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 -0.01 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 0.01 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 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.23 -0.07 -0.11 13 1 -0.01 0.02 0.00 -0.01 0.00 0.00 0.37 -0.04 -0.17 14 1 0.01 0.02 0.00 -0.01 0.00 0.00 0.37 0.04 -0.17 15 1 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.23 0.07 -0.11 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 -0.35 0.30 0.23 0.34 0.03 0.00 0.05 21 1 0.32 -0.23 -0.29 -0.32 0.23 0.28 -0.03 0.00 0.03 22 1 0.29 -0.22 0.35 0.30 -0.23 0.34 0.03 0.00 0.05 23 1 -0.32 -0.23 0.29 -0.32 -0.23 0.28 -0.03 0.00 0.03 52 53 54 A A A Frequencies -- 1922.7945 1988.8921 3178.2201 Red. masses -- 13.1431 12.9756 1.0611 Frc consts -- 28.6295 30.2412 6.3148 IR Inten -- 527.5364 124.4617 15.6160 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 0.00 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 0.00 0.00 5 6 -0.02 -0.04 0.02 -0.03 -0.03 0.02 0.00 0.00 0.00 6 6 0.27 0.50 -0.14 0.24 0.53 -0.12 0.00 0.00 0.00 7 8 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 8 6 -0.27 0.50 0.14 0.24 -0.53 -0.12 0.00 0.00 0.00 9 6 0.02 -0.04 -0.02 -0.03 0.03 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.04 12 1 -0.03 0.01 0.00 0.03 -0.01 0.01 0.00 0.04 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 0.00 0.03 0.01 0.01 0.00 0.04 0.00 16 1 0.03 0.04 -0.01 0.05 0.04 0.00 0.00 0.00 0.00 17 8 -0.15 -0.35 0.08 -0.14 -0.34 0.08 0.00 0.00 0.00 18 8 0.15 -0.35 -0.08 -0.14 0.34 0.08 0.00 0.00 0.00 19 1 -0.03 0.04 0.01 0.05 -0.04 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.02 0.00 -0.02 0.01 0.49 -0.20 -0.24 21 1 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.32 -0.13 -0.20 22 1 0.01 0.01 0.02 0.00 0.02 0.01 -0.49 -0.20 0.24 23 1 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.32 -0.13 0.20 55 56 57 A A A Frequencies -- 3188.0135 3214.3678 3223.4747 Red. masses -- 1.0613 1.0863 1.1064 Frc consts -- 6.3555 6.6127 6.7736 IR Inten -- 26.9076 1.7174 0.1996 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.05 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 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 10 6 -0.01 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 11 6 -0.01 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 12 1 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 16 1 0.00 0.00 0.00 -0.02 0.26 0.64 0.00 -0.02 -0.04 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 0.00 0.02 0.26 -0.65 0.00 -0.02 0.04 20 1 0.48 -0.20 -0.23 0.02 -0.01 -0.01 0.33 -0.14 -0.17 21 1 -0.33 -0.14 -0.21 0.02 0.01 0.01 0.45 0.20 0.30 22 1 0.48 0.20 -0.23 -0.02 -0.01 0.01 -0.33 -0.14 0.17 23 1 -0.33 0.14 -0.21 -0.02 0.01 -0.01 -0.45 0.20 -0.30 58 59 60 A A A Frequencies -- 3224.5452 3236.0832 3237.9000 Red. masses -- 1.0856 1.0869 1.0892 Frc consts -- 6.6505 6.7060 6.7280 IR Inten -- 8.6497 36.9670 2.7325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.06 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 0.02 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 5 6 0.00 -0.02 -0.05 0.00 0.00 -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 -0.05 0.00 0.00 0.01 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 12 1 0.00 0.20 -0.01 0.02 0.69 -0.02 0.01 0.65 -0.02 13 1 -0.01 0.00 0.00 -0.03 -0.02 0.01 -0.02 -0.02 0.01 14 1 -0.01 0.00 0.00 0.03 -0.02 -0.01 -0.02 0.02 0.01 15 1 0.00 -0.20 -0.01 -0.02 0.69 0.02 0.01 -0.65 -0.02 16 1 -0.02 0.26 0.62 0.00 0.04 0.09 0.00 -0.07 -0.18 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 -0.26 0.62 0.00 0.03 -0.09 0.00 0.07 -0.18 20 1 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.12 0.05 0.06 21 1 0.01 0.00 0.01 0.05 0.02 0.04 -0.08 -0.03 -0.05 22 1 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.12 -0.05 0.06 23 1 0.01 0.00 0.01 -0.05 0.02 -0.04 -0.08 0.03 -0.05 61 62 63 A A A Frequencies -- 3241.7902 3332.9177 3355.7666 Red. masses -- 1.1044 1.0852 1.1026 Frc consts -- 6.8386 7.1023 7.3158 IR Inten -- 32.2592 4.8083 22.1176 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 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 0.00 0.00 10 6 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.03 0.00 13 1 0.00 0.01 0.00 0.52 0.40 -0.25 0.52 0.40 -0.25 14 1 0.00 -0.01 0.00 -0.52 0.40 0.25 0.52 -0.40 -0.25 15 1 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 16 1 0.00 0.02 0.04 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 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.44 -0.19 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.32 -0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.44 0.19 -0.29 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 -- 1411.683361939.938062628.12494 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 1 imaginary frequencies ignored. Zero-point vibrational energy 492832.5 (Joules/Mol) 117.78980 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.29 210.92 219.54 327.90 420.17 (Kelvin) 514.61 521.07 603.32 735.79 812.80 844.78 895.30 901.23 929.49 957.26 1019.31 1106.23 1150.96 1164.82 1212.95 1234.28 1316.11 1336.07 1368.93 1384.18 1395.59 1464.44 1482.07 1505.95 1553.91 1566.24 1592.65 1624.30 1630.61 1708.91 1778.98 1781.96 1798.32 1813.78 1858.79 1859.73 1887.75 1896.15 1920.21 1937.35 1967.42 1985.31 2173.38 2204.34 2534.72 2766.47 2861.57 4572.74 4586.83 4624.75 4637.86 4639.40 4656.00 4658.61 4664.21 4795.32 4828.19 Zero-point correction= 0.187710 (Hartree/Particle) Thermal correction to Energy= 0.196719 Thermal correction to Enthalpy= 0.197663 Thermal correction to Gibbs Free Energy= 0.153448 Sum of electronic and zero-point Energies= -612.565431 Sum of electronic and thermal Energies= -612.556422 Sum of electronic and thermal Enthalpies= -612.555478 Sum of electronic and thermal Free Energies= -612.599693 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.443 37.674 93.058 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.355 Vibrational 121.665 31.713 21.266 Vibration 1 0.604 1.948 3.435 Vibration 2 0.617 1.906 2.716 Vibration 3 0.619 1.900 2.640 Vibration 4 0.651 1.798 1.895 Vibration 5 0.687 1.689 1.462 Vibration 6 0.733 1.559 1.132 Vibration 7 0.736 1.550 1.113 Vibration 8 0.782 1.428 0.894 Vibration 9 0.867 1.225 0.630 Vibration 10 0.921 1.107 0.514 Vibration 11 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.262464D-70 -70.580930 -162.518597 Total V=0 0.574770D+16 15.759494 36.287576 Vib (Bot) 0.292632D-84 -84.533677 -194.645986 Vib (Bot) 1 0.203187D+01 0.307896 0.708956 Vib (Bot) 2 0.138451D+01 0.141297 0.325349 Vib (Bot) 3 0.132785D+01 0.123150 0.283563 Vib (Bot) 4 0.865014D+00 -0.062977 -0.145009 Vib (Bot) 5 0.654100D+00 -0.184356 -0.424495 Vib (Bot) 6 0.513242D+00 -0.289678 -0.667008 Vib (Bot) 7 0.505373D+00 -0.296388 -0.682458 Vib (Bot) 8 0.418951D+00 -0.377837 -0.870002 Vib (Bot) 9 0.318115D+00 -0.497416 -1.145343 Vib (Bot) 10 0.273801D+00 -0.562565 -1.295353 Vib (Bot) 11 0.257668D+00 -0.588939 -1.356083 Vib (V=0) 0.640835D+02 1.806746 4.160187 Vib (V=0) 1 0.259249D+01 0.413716 0.952617 Vib (V=0) 2 0.197203D+01 0.294914 0.679064 Vib (V=0) 3 0.191887D+01 0.283046 0.651736 Vib (V=0) 4 0.149912D+01 0.175838 0.404881 Vib (V=0) 5 0.132331D+01 0.121663 0.280140 Vib (V=0) 6 0.121653D+01 0.085123 0.196004 Vib (V=0) 7 0.121092D+01 0.083114 0.191377 Vib (V=0) 8 0.115232D+01 0.061573 0.141776 Vib (V=0) 9 0.109262D+01 0.038469 0.088577 Vib (V=0) 10 0.107006D+01 0.029408 0.067714 Vib (V=0) 11 0.106249D+01 0.026324 0.060613 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 0.004167274 -0.007373610 0.000053666 2 6 -0.007784189 0.017060525 0.003525851 3 6 -0.007784271 -0.017060248 0.003527430 4 6 0.004167075 0.007373800 0.000052471 5 6 0.000143664 0.001054037 0.006520404 6 6 0.007232741 0.012763480 -0.007388346 7 8 -0.013630384 0.000000089 0.007381310 8 6 0.007235284 -0.012763404 -0.007383422 9 6 0.000141860 -0.001053799 0.006518437 10 6 0.001647882 -0.007546233 -0.006643674 11 6 0.001648845 0.007545724 -0.006643641 12 1 0.000066073 0.008790046 -0.000089785 13 1 0.008440719 0.006284921 -0.003908377 14 1 0.008440469 -0.006285520 -0.003908034 15 1 0.000065787 -0.008789996 -0.000089306 16 1 -0.000105013 -0.004072352 -0.007986267 17 8 -0.006539190 -0.013256235 0.003209039 18 8 -0.006539710 0.013256528 0.003207111 19 1 -0.000104373 0.004071878 -0.007986366 20 1 -0.006278272 0.003449039 0.003996619 21 1 0.005823178 0.003550640 0.005018978 22 1 -0.006278338 -0.003448523 0.003996583 23 1 0.005822890 -0.003550789 0.005019319 ------------------------------------------------------------------- Cartesian Forces: Max 0.017060525 RMS 0.006862277 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 --- -0.00073 0.00282 0.00473 0.00615 0.00706 Eigenvalues --- 0.00927 0.01564 0.02202 0.03559 0.03659 Eigenvalues --- 0.04251 0.04275 0.04404 0.04550 0.04760 Eigenvalues --- 0.04778 0.04820 0.04879 0.05341 0.05703 Eigenvalues --- 0.05938 0.07247 0.07782 0.08143 0.10160 Eigenvalues --- 0.11269 0.11719 0.13169 0.14348 0.14408 Eigenvalues --- 0.16873 0.17117 0.19476 0.21209 0.21296 Eigenvalues --- 0.25909 0.26417 0.28076 0.30031 0.33784 Eigenvalues --- 0.36755 0.37532 0.48311 0.49229 0.52151 Eigenvalues --- 0.52282 0.57353 0.58878 0.64522 0.73824 Eigenvalues --- 0.77477 0.78359 0.79876 0.85077 0.89133 Eigenvalues --- 0.90723 0.94699 0.96358 0.98235 0.99824 Eigenvalues --- 1.58278 1.89163 2.00538 Eigenvalue 1 is -7.33D-04 should be greater than 0.000000 Eigenvector: Z18 Z17 Y22 Y20 X23 1 0.32255 -0.32254 0.29663 0.29661 -0.23848 X21 X20 X22 Z21 Z23 1 0.23848 0.22187 -0.22185 -0.17919 0.17918 Quadratic step=3.482D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.099D-03. Angle between NR and scaled steps= 4.50 degrees. Angle between quadratic step and forces= 72.53 degrees. Linear search not attempted -- first point. TrRot= -0.009943 0.000002 -0.008243 -0.000812 -0.002957 0.000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07731 0.00417 0.00000 0.02756 0.01776 2.09507 Y1 2.44481 -0.00737 0.00000 0.00610 0.00610 2.45091 Z1 -0.07481 0.00005 0.00000 0.02439 0.02237 -0.05244 X2 4.41329 -0.00778 0.00000 0.00956 0.00327 4.41655 Y2 1.24658 0.01706 0.00000 0.01740 0.01740 1.26398 Z2 -1.22331 0.00353 0.00000 -0.01664 -0.01180 -1.23512 X3 4.41324 -0.00778 0.00000 0.00956 0.00327 4.41650 Y3 -1.24680 -0.01706 0.00000 -0.01740 -0.01740 -1.26420 Z3 -1.22324 0.00353 0.00000 -0.01666 -0.01181 -1.23505 X4 2.07720 0.00417 0.00000 0.02756 0.01776 2.09496 Y4 -2.44487 0.00737 0.00000 -0.00611 -0.00611 -2.45098 Z4 -0.07468 0.00005 0.00000 0.02437 0.02235 -0.05233 X5 -0.21882 0.00014 0.00000 -0.00096 -0.00625 -0.22507 Y5 -1.45059 0.00105 0.00000 -0.00405 -0.00405 -1.45465 Z5 -1.60841 0.00652 0.00000 0.03755 0.02867 -1.57974 X6 -2.69575 0.00723 0.00000 -0.04057 -0.04936 -2.74511 Y6 -2.17876 0.01276 0.00000 0.00469 0.00470 -2.17406 Z6 -0.36625 -0.00739 0.00000 -0.01860 -0.03493 -0.40118 X7 -3.99084 -0.01363 0.00000 -0.08551 -0.09618 -4.08702 Y7 0.00006 0.00000 0.00000 0.00001 0.00002 0.00008 Z7 0.27959 0.00738 0.00000 -0.02759 -0.04789 0.23170 X8 -2.69566 0.00724 0.00000 -0.04057 -0.04936 -2.74502 Y8 2.17882 -0.01276 0.00000 -0.00467 -0.00467 2.17415 Z8 -0.36629 -0.00738 0.00000 -0.01862 -0.03496 -0.40125 X9 -0.21877 0.00014 0.00000 -0.00095 -0.00625 -0.22501 Y9 1.45054 -0.00105 0.00000 0.00407 0.00407 1.45460 Z9 -1.60846 0.00652 0.00000 0.03755 0.02866 -1.57980 X10 1.85190 0.00165 0.00000 0.06377 0.04579 1.89770 Y10 1.47272 -0.00755 0.00000 -0.00320 -0.00319 1.46952 Z10 2.68380 -0.00664 0.00000 0.02959 0.02700 2.71080 X11 1.85180 0.00165 0.00000 0.06379 0.04582 1.89762 Y11 -1.47262 0.00755 0.00000 0.00316 0.00317 -1.46945 Z11 2.68388 -0.00664 0.00000 0.02958 0.02699 2.71087 X12 2.11722 0.00007 0.00000 0.01722 0.00756 2.12477 Y12 4.48413 0.00879 0.00000 0.03000 0.03000 4.51413 Z12 -0.13096 -0.00009 0.00000 0.03244 0.03050 -0.10046 X13 5.92443 0.00844 0.00000 0.01921 0.01516 5.93959 Y13 2.38574 0.00628 0.00000 0.02752 0.02752 2.41326 Z13 -1.94230 -0.00391 0.00000 -0.05804 -0.04870 -1.99100 X14 5.92434 0.00844 0.00000 0.01921 0.01516 5.93949 Y14 -2.38607 -0.00629 0.00000 -0.02752 -0.02752 -2.41359 Z14 -1.94216 -0.00391 0.00000 -0.05807 -0.04872 -1.99088 X15 2.11703 0.00007 0.00000 0.01721 0.00755 2.12458 Y15 -4.48420 -0.00879 0.00000 -0.03001 -0.03001 -4.51421 Z15 -0.13072 -0.00009 0.00000 0.03239 0.03047 -0.10025 X16 -0.17428 -0.00011 0.00000 0.00150 0.00184 -0.17244 Y16 -2.23502 -0.00407 0.00000 -0.01799 -0.01800 -2.25302 Z16 -3.49386 -0.00799 0.00000 0.01678 0.00805 -3.48581 X17 -3.50823 -0.00654 0.00000 -0.06919 -0.07918 -3.58740 Y17 -4.22543 -0.01326 0.00000 -0.01056 -0.01056 -4.23599 Z17 0.08407 0.00321 0.00000 -0.06398 -0.08280 0.00127 X18 -3.50801 -0.00654 0.00000 -0.06924 -0.07923 -3.58724 Y18 4.22553 0.01326 0.00000 0.01059 0.01059 4.23612 Z18 0.08407 0.00321 0.00000 -0.06410 -0.08294 0.00113 X19 -0.17426 -0.00010 0.00000 0.00154 0.00188 -0.17237 Y19 2.23488 0.00407 0.00000 0.01802 0.01801 2.25289 Z19 -3.49395 -0.00799 0.00000 0.01679 0.00804 -3.48590 X20 0.15299 -0.00628 0.00000 0.05487 0.03425 0.18724 Y20 2.21182 0.00345 0.00000 0.00925 0.00926 2.22108 Z20 3.55427 0.00400 0.00000 0.05710 0.04945 3.60372 X21 3.44102 0.00582 0.00000 0.07836 0.05720 3.49821 Y21 2.18219 0.00355 0.00000 0.02292 0.02293 2.20512 Z21 3.75504 0.00502 0.00000 0.03414 0.03628 3.79132 X22 0.15282 -0.00628 0.00000 0.05493 0.03430 0.18712 Y22 -2.21156 -0.00345 0.00000 -0.00933 -0.00932 -2.22088 Z22 3.55434 0.00400 0.00000 0.05711 0.04947 3.60381 X23 3.44084 0.00582 0.00000 0.07842 0.05725 3.49809 Y23 -2.18215 -0.00355 0.00000 -0.02295 -0.02294 -2.20508 Z23 3.75519 0.00502 0.00000 0.03409 0.03624 3.79144 Item Value Threshold Converged? 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days 0 hours 9 minutes 11.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:48:35 2013.