Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO\ENDO -startmaterial-frequencycalc-631Gd.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83067 0.59105 0. C -0.88956 2.04883 -0.13054 H -1.20401 0.16119 0.92509 H -1.4628 2.5911 0.61764 C 0.16344 0.44039 -2.27535 H -0.65516 0.34295 -3.02368 H 1.01647 -0.14146 -2.67561 C 0.56987 1.9206 -2.14238 H 1.63728 1.99506 -1.84381 H 0.49809 2.41036 -3.13491 C -4.14215 1.09605 -1.4517 C -3.50038 0.60659 -3.59385 C -3.50427 1.94743 -3.47998 H -3.3807 1.03101 -0.65975 H -3.27698 2.77882 -4.10845 H -5.19284 1.0655 -1.13574 C -0.25018 2.6721 -1.13243 H -0.26881 3.75239 -1.25065 C -0.32244 -0.16196 -0.98835 H -0.2698 -1.24567 -0.92634 O -3.92273 2.33186 -2.20409 O -3.91293 0.00603 -2.39448 H -3.27961 -0.1066 -4.35844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830671 0.591054 0.000000 2 6 0 -0.889557 2.048827 -0.130540 3 1 0 -1.204010 0.161190 0.925094 4 1 0 -1.462803 2.591098 0.617637 5 6 0 0.163445 0.440393 -2.275349 6 1 0 -0.655162 0.342952 -3.023682 7 1 0 1.016470 -0.141455 -2.675614 8 6 0 0.569870 1.920598 -2.142384 9 1 0 1.637284 1.995061 -1.843809 10 1 0 0.498089 2.410355 -3.134910 11 6 0 -4.142145 1.096046 -1.451697 12 6 0 -3.500380 0.606588 -3.593854 13 6 0 -3.504265 1.947432 -3.479977 14 1 0 -3.380702 1.031015 -0.659754 15 1 0 -3.276976 2.778822 -4.108449 16 1 0 -5.192839 1.065503 -1.135740 17 6 0 -0.250181 2.672095 -1.132430 18 1 0 -0.268815 3.752392 -1.250647 19 6 0 -0.322441 -0.161962 -0.988350 20 1 0 -0.269801 -1.245672 -0.926343 21 8 0 -3.922726 2.331864 -2.204094 22 8 0 -3.912934 0.006029 -2.394476 23 1 0 -3.279608 -0.106604 -4.358436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464790 0.000000 3 H 1.086261 2.185501 0.000000 4 H 2.186605 1.087399 2.462916 0.000000 5 C 2.487605 2.880291 3.491522 3.954691 0.000000 6 H 3.038916 3.366782 3.990877 4.354956 1.113379 7 H 3.332778 3.861046 4.241135 4.945618 1.107435 8 C 2.884269 2.488752 3.956208 3.492713 1.540736 9 H 3.385508 3.053376 4.370681 4.003063 2.185274 10 H 3.860455 3.329039 4.943633 4.237849 2.175220 11 C 3.650795 3.637661 3.893036 3.700837 4.432424 12 C 4.476983 4.570667 5.088476 5.081993 3.897395 13 C 4.593268 4.250377 5.280766 4.623020 4.144200 14 H 2.670487 2.742592 2.829545 2.782791 3.939538 15 H 5.258335 4.696426 6.040342 5.065802 4.545877 16 H 4.532496 4.527206 4.579910 4.394877 5.511737 17 C 2.439282 1.342031 3.383465 2.130668 2.541229 18 H 3.445846 2.131219 4.301763 2.502937 3.493737 19 C 1.342448 2.438247 2.131399 3.385108 1.501760 20 H 2.132193 3.445449 2.505958 4.304408 2.202348 21 O 4.177230 3.685084 4.679215 3.752411 4.503280 22 O 3.946659 4.294094 4.287411 4.664606 4.101186 23 H 5.047770 5.313505 5.682914 5.944718 4.061166 6 7 8 9 10 6 H 0.000000 7 H 1.774868 0.000000 8 C 2.183198 2.176200 0.000000 9 H 3.062168 2.375292 1.110885 0.000000 10 H 2.369919 2.644127 1.109109 1.771208 0.000000 11 C 3.898376 5.444327 4.833220 5.862063 5.108070 12 C 2.913737 4.669547 4.516671 5.602331 4.410438 13 C 3.301508 5.044551 4.288176 5.395817 4.043786 14 H 3.672894 4.977298 4.312374 5.245146 4.803540 15 H 3.739531 5.386530 4.404564 5.467433 3.915949 16 H 4.967587 6.510260 5.912134 6.929359 6.179965 17 C 3.027499 3.449911 1.502411 2.127665 2.153680 18 H 3.862279 4.341029 2.203193 2.659561 2.437140 19 C 2.123256 2.154057 2.542650 3.037282 3.449319 20 H 2.659146 2.435927 3.494147 3.870538 4.339811 21 O 3.912093 5.543942 4.511803 5.581841 4.518427 22 O 3.335040 4.939617 4.881051 5.921520 5.078006 23 H 2.978487 4.614043 4.882511 5.908991 4.701392 11 12 13 14 15 11 C 0.000000 12 C 2.289164 0.000000 13 C 2.290342 1.345677 0.000000 14 H 1.100544 2.967053 2.967953 0.000000 15 H 3.261684 2.243505 1.066699 3.867698 0.000000 16 H 1.097597 3.019495 3.020683 1.873925 3.929757 17 C 4.211086 4.570418 4.077399 3.566053 4.246124 18 H 4.700987 5.082294 4.323879 4.175990 4.261913 19 C 4.048137 4.180744 4.558701 3.299110 5.206967 20 H 4.555731 4.580734 5.213321 3.864204 5.946886 21 O 1.463384 2.255302 1.396701 2.090690 2.059935 22 O 1.459284 1.403346 2.261497 2.084017 3.321223 23 H 3.261820 1.068629 2.245267 3.871001 2.896235 16 17 18 19 20 16 H 0.000000 17 C 5.197213 0.000000 18 H 5.610578 1.086906 0.000000 19 C 5.024856 2.838637 3.923499 0.000000 20 H 5.442580 3.923233 5.008574 1.086758 0.000000 21 O 2.087639 3.840808 4.034603 4.545245 5.270225 22 O 2.084481 4.702811 5.350064 3.859670 4.122449 23 H 3.926839 5.225487 5.797851 4.483902 4.704857 21 22 23 21 O 0.000000 22 O 2.333635 0.000000 23 H 3.316763 2.066622 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601909 1.323673 -0.723385 2 6 0 -1.544754 1.269124 0.739272 3 1 0 -1.558244 2.306280 -1.184407 4 1 0 -1.281267 2.186673 1.259961 5 6 0 -1.744718 -1.158723 -0.797493 6 1 0 -0.715636 -1.580340 -0.850801 7 1 0 -2.389567 -1.848141 -1.376531 8 6 0 -2.215675 -1.126461 0.669144 9 1 0 -3.322254 -1.213404 0.713736 10 1 0 -1.820278 -2.016332 1.200100 11 6 0 1.990627 1.124703 -0.105001 12 6 0 2.142410 -1.121923 -0.517195 13 6 0 2.067072 -0.970129 0.817769 14 1 0 1.004926 1.601699 -0.214844 15 1 0 2.046159 -1.610992 1.670238 16 1 0 2.868126 1.783517 -0.131059 17 6 0 -1.817203 0.128757 1.392252 18 1 0 -1.790891 0.059542 2.476632 19 6 0 -1.715276 0.196554 -1.443745 20 1 0 -1.753988 0.201187 -2.529803 21 8 0 2.007899 0.383535 1.156690 22 8 0 2.133248 0.125880 -1.159288 23 1 0 2.220294 -1.938463 -1.202151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6659585 0.7012542 0.6984518 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.4227585078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.24D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524307724 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638417. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.78D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.10D+01 1.61D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-01 8.10D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.64D-04 3.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-06 1.43D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.35D-10 3.35D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.98D-13 7.58D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.42D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 91.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16956 -19.16891 -10.28855 -10.23390 -10.23285 Alpha occ. eigenvalues -- -10.18530 -10.18359 -10.18069 -10.17996 -10.17760 Alpha occ. eigenvalues -- -10.17722 -1.08605 -0.99710 -0.82963 -0.76075 Alpha occ. eigenvalues -- -0.73515 -0.73433 -0.64148 -0.61146 -0.60813 Alpha occ. eigenvalues -- -0.58389 -0.53043 -0.50004 -0.49509 -0.47717 Alpha occ. eigenvalues -- -0.44351 -0.43922 -0.43170 -0.41788 -0.40799 Alpha occ. eigenvalues -- -0.38468 -0.38297 -0.36343 -0.35122 -0.34557 Alpha occ. eigenvalues -- -0.33515 -0.32821 -0.31067 -0.29957 -0.20257 Alpha occ. eigenvalues -- -0.18754 Alpha virt. eigenvalues -- -0.01826 0.03948 0.08684 0.09534 0.10834 Alpha virt. eigenvalues -- 0.12101 0.13048 0.13435 0.13704 0.14940 Alpha virt. eigenvalues -- 0.15010 0.16293 0.16675 0.17572 0.18350 Alpha virt. eigenvalues -- 0.19419 0.19832 0.21985 0.23804 0.26340 Alpha virt. eigenvalues -- 0.26792 0.32837 0.34766 0.38670 0.42380 Alpha virt. eigenvalues -- 0.46699 0.49014 0.49388 0.50650 0.51939 Alpha virt. eigenvalues -- 0.52612 0.54644 0.56484 0.57398 0.58486 Alpha virt. eigenvalues -- 0.58877 0.60309 0.61257 0.62640 0.64135 Alpha virt. eigenvalues -- 0.65947 0.67029 0.67700 0.68749 0.72188 Alpha virt. eigenvalues -- 0.73100 0.74785 0.75168 0.77194 0.82167 Alpha virt. eigenvalues -- 0.83756 0.83842 0.85374 0.86339 0.86862 Alpha virt. eigenvalues -- 0.87082 0.87545 0.88181 0.90806 0.93612 Alpha virt. eigenvalues -- 0.93863 0.94684 0.96815 0.99677 1.00010 Alpha virt. eigenvalues -- 1.02638 1.03828 1.04946 1.05851 1.08757 Alpha virt. eigenvalues -- 1.10415 1.15049 1.16905 1.18882 1.24594 Alpha virt. eigenvalues -- 1.25080 1.35646 1.36420 1.36778 1.41071 Alpha virt. eigenvalues -- 1.41276 1.42437 1.45473 1.49710 1.51581 Alpha virt. eigenvalues -- 1.54451 1.58326 1.58475 1.62261 1.69012 Alpha virt. eigenvalues -- 1.72064 1.73712 1.75621 1.85427 1.87067 Alpha virt. eigenvalues -- 1.87751 1.88150 1.91057 1.91894 1.93656 Alpha virt. eigenvalues -- 1.94229 1.96357 2.00664 2.02152 2.04330 Alpha virt. eigenvalues -- 2.04966 2.07218 2.16132 2.17964 2.19501 Alpha virt. eigenvalues -- 2.19990 2.20795 2.21664 2.24475 2.25366 Alpha virt. eigenvalues -- 2.33749 2.36040 2.36502 2.39168 2.40082 Alpha virt. eigenvalues -- 2.51662 2.52657 2.54063 2.55461 2.57004 Alpha virt. eigenvalues -- 2.62337 2.68117 2.68623 2.69414 2.71341 Alpha virt. eigenvalues -- 2.74562 2.75436 2.83214 2.88508 2.96102 Alpha virt. eigenvalues -- 3.09362 3.20116 3.94178 3.98896 4.11645 Alpha virt. eigenvalues -- 4.15060 4.18293 4.21757 4.32624 4.36217 Alpha virt. eigenvalues -- 4.37473 4.40606 4.62576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.851210 0.421172 0.361806 -0.051568 -0.031464 -0.006370 2 C 0.421172 4.833212 -0.050736 0.361466 -0.028435 0.003071 3 H 0.361806 -0.050736 0.616577 -0.005607 0.006352 -0.000169 4 H -0.051568 0.361466 -0.005607 0.615856 -0.000102 0.000014 5 C -0.031464 -0.028435 0.006352 -0.000102 5.059950 0.350724 6 H -0.006370 0.003071 -0.000169 0.000014 0.350724 0.597062 7 H 0.002589 0.000737 -0.000145 0.000009 0.361788 -0.035877 8 C -0.029749 -0.030291 -0.000099 0.006404 0.361817 -0.033910 9 H 0.003130 -0.006107 0.000014 -0.000185 -0.034943 0.006217 10 H 0.000843 0.002195 0.000010 -0.000144 -0.032965 -0.008629 11 C -0.003094 -0.001094 -0.000142 -0.000045 0.000097 0.000008 12 C 0.000411 -0.000314 0.000005 -0.000001 -0.002853 0.008877 13 C 0.000037 0.000332 0.000004 0.000001 -0.001256 0.003538 14 H 0.008251 0.001463 0.000728 0.000428 -0.000030 0.000134 15 H -0.000001 0.000011 0.000000 0.000000 -0.000007 0.000028 16 H 0.000059 0.000094 -0.000006 -0.000005 0.000003 -0.000011 17 C -0.031440 0.672673 0.006148 -0.047922 -0.028659 0.000842 18 H 0.005273 -0.034870 -0.000167 -0.007678 0.004271 -0.000045 19 C 0.666775 -0.032940 -0.049247 0.006219 0.376238 -0.041477 20 H -0.035920 0.005225 -0.007590 -0.000165 -0.054505 0.002160 21 O -0.000166 0.000808 -0.000004 0.000025 0.000084 -0.000341 22 O -0.000121 -0.000013 -0.000011 0.000001 0.000020 -0.000546 23 H 0.000004 -0.000002 0.000000 0.000000 -0.000035 0.000298 7 8 9 10 11 12 1 C 0.002589 -0.029749 0.003130 0.000843 -0.003094 0.000411 2 C 0.000737 -0.030291 -0.006107 0.002195 -0.001094 -0.000314 3 H -0.000145 -0.000099 0.000014 0.000010 -0.000142 0.000005 4 H 0.000009 0.006404 -0.000185 -0.000144 -0.000045 -0.000001 5 C 0.361788 0.361817 -0.034943 -0.032965 0.000097 -0.002853 6 H -0.035877 -0.033910 0.006217 -0.008629 0.000008 0.008877 7 H 0.606256 -0.033360 -0.008985 0.001436 -0.000002 0.000049 8 C -0.033360 5.043162 0.359530 0.364118 -0.000019 0.000034 9 H -0.008985 0.359530 0.611180 -0.038396 0.000000 0.000001 10 H 0.001436 0.364118 -0.038396 0.604582 0.000000 0.000069 11 C -0.000002 -0.000019 0.000000 0.000000 4.687437 -0.056021 12 C 0.000049 0.000034 0.000001 0.000069 -0.056021 4.826427 13 C 0.000018 0.000070 0.000003 0.000289 -0.055169 0.613512 14 H 0.000005 0.000002 0.000001 -0.000003 0.349053 0.005064 15 H 0.000000 0.000004 0.000000 0.000041 0.006369 -0.041025 16 H 0.000000 -0.000001 0.000000 0.000000 0.357915 0.005028 17 C 0.003589 0.372366 -0.041390 -0.030098 0.000055 -0.000158 18 H -0.000151 -0.055536 0.002252 -0.004135 -0.000002 0.000000 19 C -0.030413 -0.028230 0.001143 0.003446 -0.000594 0.000084 20 H -0.004302 0.004319 -0.000054 -0.000151 -0.000003 -0.000020 21 O 0.000000 -0.000049 0.000000 -0.000009 0.252709 -0.040972 22 O 0.000000 -0.000007 0.000000 -0.000002 0.254048 0.245133 23 H 0.000001 0.000000 0.000000 -0.000001 0.006330 0.373062 13 14 15 16 17 18 1 C 0.000037 0.008251 -0.000001 0.000059 -0.031440 0.005273 2 C 0.000332 0.001463 0.000011 0.000094 0.672673 -0.034870 3 H 0.000004 0.000728 0.000000 -0.000006 0.006148 -0.000167 4 H 0.000001 0.000428 0.000000 -0.000005 -0.047922 -0.007678 5 C -0.001256 -0.000030 -0.000007 0.000003 -0.028659 0.004271 6 H 0.003538 0.000134 0.000028 -0.000011 0.000842 -0.000045 7 H 0.000018 0.000005 0.000000 0.000000 0.003589 -0.000151 8 C 0.000070 0.000002 0.000004 -0.000001 0.372366 -0.055536 9 H 0.000003 0.000001 0.000000 0.000000 -0.041390 0.002252 10 H 0.000289 -0.000003 0.000041 0.000000 -0.030098 -0.004135 11 C -0.055169 0.349053 0.006369 0.357915 0.000055 -0.000002 12 C 0.613512 0.005064 -0.041025 0.005028 -0.000158 0.000000 13 C 4.818537 0.005204 0.373906 0.004731 0.000795 0.000004 14 H 0.005204 0.611753 -0.000157 -0.059669 0.000133 0.000001 15 H 0.373906 -0.000157 0.533497 -0.000198 0.000056 0.000003 16 H 0.004731 -0.059669 -0.000198 0.619064 0.000010 0.000000 17 C 0.000795 0.000133 0.000056 0.000010 4.908373 0.361419 18 H 0.000004 0.000001 0.000003 0.000000 0.361419 0.603517 19 C -0.000401 0.000038 -0.000005 0.000036 -0.037275 0.000222 20 H -0.000003 -0.000003 0.000000 0.000000 0.000208 0.000012 21 O 0.246923 -0.042954 -0.037866 -0.039724 0.000116 -0.000004 22 O -0.040476 -0.043153 0.002626 -0.040245 0.000017 0.000000 23 H -0.040378 -0.000167 0.000623 -0.000191 -0.000001 0.000000 19 20 21 22 23 1 C 0.666775 -0.035920 -0.000166 -0.000121 0.000004 2 C -0.032940 0.005225 0.000808 -0.000013 -0.000002 3 H -0.049247 -0.007590 -0.000004 -0.000011 0.000000 4 H 0.006219 -0.000165 0.000025 0.000001 0.000000 5 C 0.376238 -0.054505 0.000084 0.000020 -0.000035 6 H -0.041477 0.002160 -0.000341 -0.000546 0.000298 7 H -0.030413 -0.004302 0.000000 0.000000 0.000001 8 C -0.028230 0.004319 -0.000049 -0.000007 0.000000 9 H 0.001143 -0.000054 0.000000 0.000000 0.000000 10 H 0.003446 -0.000151 -0.000009 -0.000002 -0.000001 11 C -0.000594 -0.000003 0.252709 0.254048 0.006330 12 C 0.000084 -0.000020 -0.040972 0.245133 0.373062 13 C -0.000401 -0.000003 0.246923 -0.040476 -0.040378 14 H 0.000038 -0.000003 -0.042954 -0.043153 -0.000167 15 H -0.000005 0.000000 -0.037866 0.002626 0.000623 16 H 0.000036 0.000000 -0.039724 -0.040245 -0.000191 17 C -0.037275 0.000208 0.000116 0.000017 -0.000001 18 H 0.000222 0.000012 -0.000004 0.000000 0.000000 19 C 4.910920 0.361623 0.000092 0.000893 0.000003 20 H 0.361623 0.602491 0.000000 0.000009 0.000001 21 O 0.000092 0.000000 8.184214 -0.038823 0.002675 22 O 0.000893 0.000009 -0.038823 8.188231 -0.037528 23 H 0.000003 0.000001 0.002675 -0.037528 0.532967 Mulliken charges: 1 1 C -0.131667 2 C -0.117657 3 H 0.122277 4 H 0.123000 5 C -0.306090 6 H 0.154403 7 H 0.136758 8 C -0.300575 9 H 0.146588 10 H 0.137504 11 C 0.202163 12 C 0.063607 13 C 0.069779 14 H 0.163878 15 H 0.162093 16 H 0.153111 17 C -0.109858 18 H 0.125614 19 C -0.107152 20 H 0.126669 21 O -0.486733 22 O -0.490052 23 H 0.162339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009391 2 C 0.005342 5 C -0.014928 8 C -0.016482 11 C 0.519153 12 C 0.225947 13 C 0.231872 17 C 0.015755 19 C 0.019517 21 O -0.486733 22 O -0.490052 APT charges: 1 1 C -0.017547 2 C -0.017944 3 H 0.009909 4 H 0.009226 5 C 0.088421 6 H -0.019503 7 H -0.037334 8 C 0.101033 9 H -0.044557 10 H -0.028208 11 C 0.679752 12 C 0.182948 13 C 0.197975 14 H -0.038599 15 H 0.089421 16 H -0.063833 17 C -0.018972 18 H -0.000568 19 C -0.018668 20 H -0.000750 21 O -0.576871 22 O -0.569581 23 H 0.094251 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007637 2 C -0.008718 5 C 0.031583 8 C 0.028267 11 C 0.577320 12 C 0.277199 13 C 0.287396 17 C -0.019541 19 C -0.019418 21 O -0.576871 22 O -0.569581 Electronic spatial extent (au): = 1893.1908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1895 Y= -0.8686 Z= 0.0813 Tot= 0.8927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.9164 YY= -57.8991 ZZ= -65.3784 XY= 0.2543 XZ= 0.3946 YZ= -0.8886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1851 YY= 5.8322 ZZ= -1.6471 XY= 0.2543 XZ= 0.3946 YZ= -0.8886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2981 YYY= 5.4068 ZZZ= 2.1894 XYY= 15.5715 XXY= -5.7473 XXZ= -0.1358 XZZ= -1.9952 YZZ= -6.8942 YYZ= -1.2347 XYZ= -1.0674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1580.7228 YYYY= -477.4633 ZZZZ= -454.0300 XXXY= 37.1676 XXXZ= -0.7228 YYYX= -2.9825 YYYZ= 1.3897 ZZZX= 6.1722 ZZZY= -3.6800 XXYY= -315.6502 XXZZ= -342.0048 YYZZ= -150.8174 XXYZ= -1.1790 YYXZ= -1.5500 ZZXY= -11.4049 N-N= 5.994227585078D+02 E-N=-2.363851036845D+03 KE= 4.957028764696D+02 Exact polarizability: 69.961 6.653 101.798 -0.709 -0.082 101.306 Approx polarizability: 91.798 9.549 158.027 -2.666 2.714 177.450 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 --- -46.4541 -35.0129 -19.4956 -0.0010 -0.0006 0.0003 Low frequencies --- 11.8905 27.0964 61.5639 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 410.5696707 8.9443472 6.1973224 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 -- -38.8566 18.0533 61.1517 Red. masses -- 3.6205 4.5344 5.5060 Frc consts -- 0.0032 0.0009 0.0121 IR Inten -- 0.0412 4.7002 0.0894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.03 -0.06 -0.03 0.07 0.00 0.18 -0.02 0.02 2 6 0.13 -0.01 -0.07 -0.08 0.09 0.01 0.16 -0.03 0.02 3 1 -0.31 0.04 -0.04 -0.09 0.07 0.00 0.20 -0.01 0.03 4 1 0.24 -0.02 -0.10 -0.19 0.12 0.01 0.16 -0.04 0.03 5 6 -0.05 0.03 -0.07 0.17 0.06 0.01 0.14 -0.02 -0.02 6 1 -0.03 0.10 -0.18 0.19 0.11 0.01 0.13 -0.05 -0.04 7 1 -0.07 -0.02 0.01 0.21 0.02 0.00 0.11 0.01 -0.02 8 6 0.12 0.00 -0.02 0.14 0.02 0.00 0.17 -0.04 0.00 9 1 0.12 0.05 0.10 0.15 -0.07 -0.02 0.18 -0.05 0.02 10 1 0.15 -0.02 -0.08 0.21 0.06 0.01 0.20 -0.04 -0.02 11 6 -0.02 -0.01 0.05 -0.17 -0.07 -0.01 -0.08 0.03 -0.02 12 6 0.01 -0.01 0.07 0.16 -0.06 0.00 -0.29 0.01 0.01 13 6 0.01 -0.01 0.07 0.18 -0.06 0.01 -0.29 0.04 0.01 14 1 -0.02 -0.01 0.04 -0.14 -0.02 0.00 -0.04 0.10 -0.04 15 1 0.02 0.00 0.07 0.48 -0.05 0.02 -0.42 0.06 0.02 16 1 -0.02 -0.01 0.05 -0.13 -0.11 -0.01 -0.03 -0.03 -0.03 17 6 0.26 -0.03 -0.05 0.01 0.07 0.00 0.16 -0.04 0.01 18 1 0.48 -0.06 -0.06 -0.03 0.08 0.01 0.16 -0.05 0.01 19 6 -0.25 0.04 -0.06 0.09 0.06 0.01 0.18 -0.01 0.01 20 1 -0.48 0.06 -0.05 0.13 0.05 0.00 0.19 0.00 0.01 21 8 -0.03 0.00 0.06 -0.19 -0.07 -0.01 -0.14 0.05 -0.01 22 8 -0.01 -0.02 0.06 -0.23 -0.07 -0.02 -0.14 0.00 -0.01 23 1 0.04 -0.02 0.08 0.42 -0.04 0.02 -0.41 -0.01 0.02 4 5 6 A A A Frequencies -- 67.4303 78.0088 118.7647 Red. masses -- 3.9059 3.7858 6.1355 Frc consts -- 0.0105 0.0136 0.0510 IR Inten -- 0.3243 1.5185 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.10 0.17 -0.08 -0.06 -0.01 0.01 0.05 2 6 -0.09 0.10 -0.10 0.20 -0.04 -0.06 0.04 0.00 0.05 3 1 -0.14 -0.06 -0.18 0.30 -0.10 -0.09 -0.04 0.01 0.05 4 1 -0.19 0.17 -0.17 0.35 -0.06 -0.09 0.09 -0.01 0.04 5 6 0.08 -0.04 0.09 -0.15 -0.06 0.04 0.01 0.01 0.06 6 1 0.10 0.00 0.09 -0.19 -0.17 0.07 0.02 0.03 0.08 7 1 0.10 -0.11 0.15 -0.21 -0.02 0.06 0.03 -0.01 0.06 8 6 0.12 0.03 0.10 -0.15 0.06 0.03 -0.01 0.02 0.05 9 1 0.13 -0.07 0.13 -0.16 0.23 0.03 -0.02 0.06 0.04 10 1 0.21 0.11 0.16 -0.28 0.02 0.06 -0.05 0.01 0.06 11 6 0.01 0.00 0.15 -0.05 0.04 0.09 -0.03 -0.01 -0.08 12 6 -0.07 0.05 -0.13 0.08 0.08 -0.06 0.21 0.00 -0.04 13 6 -0.08 -0.12 -0.11 0.10 -0.02 -0.05 -0.18 -0.01 -0.06 14 1 -0.01 -0.03 0.21 -0.01 0.13 0.13 -0.03 -0.07 -0.35 15 1 -0.18 -0.24 -0.21 0.25 -0.08 -0.09 -0.41 -0.02 -0.07 16 1 -0.02 0.04 0.24 0.00 -0.02 0.14 -0.06 0.04 0.17 17 6 0.01 0.13 -0.01 0.05 0.02 -0.01 0.03 0.01 0.05 18 1 -0.01 0.22 0.00 0.09 0.05 -0.01 0.07 0.00 0.05 19 6 0.00 -0.09 -0.01 0.02 -0.09 -0.02 -0.02 0.00 0.05 20 1 0.00 -0.18 -0.01 0.02 -0.13 -0.02 -0.06 0.00 0.05 21 8 0.04 -0.16 0.06 -0.11 -0.05 0.04 -0.37 -0.02 -0.08 22 8 0.06 0.14 0.03 -0.13 0.11 0.02 0.34 0.00 -0.04 23 1 -0.15 0.14 -0.25 0.22 0.14 -0.12 0.49 0.01 -0.02 7 8 9 A A A Frequencies -- 182.6876 202.1521 306.1893 Red. masses -- 1.8396 2.2288 2.3104 Frc consts -- 0.0362 0.0537 0.1276 IR Inten -- 0.5236 13.1470 0.5481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.01 -0.04 -0.01 0.00 0.13 -0.01 -0.01 2 6 0.06 -0.03 0.00 -0.04 -0.01 0.00 0.14 -0.04 -0.01 3 1 -0.24 0.01 0.02 -0.08 -0.01 0.00 0.09 0.01 0.02 4 1 0.18 -0.05 -0.01 -0.05 0.00 0.00 0.11 -0.04 0.01 5 6 0.18 0.01 0.07 0.02 -0.01 0.01 0.07 0.03 0.01 6 1 0.28 0.21 0.32 0.03 0.02 0.01 0.17 0.27 0.07 7 1 0.42 -0.16 0.00 0.04 -0.03 0.01 0.25 -0.14 0.02 8 6 -0.13 0.06 -0.05 0.01 -0.02 0.00 0.05 -0.04 0.01 9 1 -0.16 0.30 -0.30 0.01 -0.04 0.00 0.07 -0.30 0.03 10 1 -0.42 -0.03 0.01 0.02 -0.01 0.01 0.25 0.06 0.02 11 6 -0.01 0.00 0.00 0.28 0.03 0.01 -0.01 0.00 0.00 12 6 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 0.01 0.49 0.45 -0.03 -0.01 -0.01 0.00 15 1 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 16 1 -0.02 0.01 -0.01 0.57 -0.32 0.07 -0.02 0.01 0.00 17 6 0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.18 0.04 -0.01 18 1 0.12 -0.06 0.00 -0.02 -0.01 0.00 -0.48 0.12 0.00 19 6 -0.01 -0.02 0.01 -0.03 -0.01 0.00 -0.18 0.02 -0.01 20 1 -0.10 -0.03 0.01 -0.04 -0.01 0.00 -0.51 0.04 0.00 21 8 0.02 -0.01 0.00 -0.11 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 0.00 -0.01 -0.09 0.00 -0.01 0.00 0.00 0.00 23 1 -0.05 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 497.0968 516.9059 518.2263 Red. masses -- 3.2349 2.2458 3.4574 Frc consts -- 0.4710 0.3535 0.5471 IR Inten -- 6.8710 0.1623 0.3719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.13 0.17 -0.03 -0.01 -0.06 0.01 0.00 2 6 -0.04 -0.13 -0.13 -0.16 0.03 0.01 0.06 -0.01 0.00 3 1 0.20 0.18 -0.03 0.50 -0.05 -0.03 -0.19 0.02 0.01 4 1 0.12 -0.22 -0.04 -0.50 0.11 0.03 0.19 -0.04 -0.01 5 6 -0.03 0.16 0.16 0.00 0.01 0.02 0.00 0.00 -0.01 6 1 0.04 0.32 0.30 0.11 0.27 0.08 -0.04 -0.10 -0.04 7 1 0.19 0.07 0.03 0.18 -0.18 0.05 -0.07 0.07 -0.02 8 6 -0.08 -0.15 0.15 0.01 0.01 -0.02 0.00 0.00 0.01 9 1 -0.06 -0.33 0.28 -0.02 0.30 -0.07 0.01 -0.11 0.03 10 1 0.15 -0.12 0.02 -0.23 -0.12 -0.06 0.08 0.04 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 12 6 0.00 0.00 0.00 0.07 0.00 0.00 0.27 0.01 0.01 13 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.26 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.07 15 1 0.00 0.00 0.00 -0.16 0.00 -0.01 -0.61 -0.02 -0.03 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 17 6 0.01 -0.11 -0.05 0.14 -0.05 0.00 -0.05 0.02 0.00 18 1 0.31 0.03 -0.04 -0.02 -0.01 0.01 0.00 0.01 0.00 19 6 0.04 0.10 -0.04 -0.15 0.00 0.00 0.06 0.00 0.00 20 1 0.28 -0.12 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.04 0.00 0.00 0.15 0.01 0.00 22 8 0.00 0.00 0.00 -0.04 0.00 0.00 -0.15 -0.01 -0.01 23 1 0.00 0.00 0.00 0.14 0.00 0.01 0.54 0.02 0.03 13 14 15 A A A Frequencies -- 580.7970 650.5215 675.8059 Red. masses -- 5.6883 1.2668 1.2355 Frc consts -- 1.1305 0.3158 0.3325 IR Inten -- 0.1152 68.5883 59.4187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.21 -0.04 0.00 0.00 0.00 -0.04 -0.04 0.03 2 6 -0.01 -0.22 0.03 0.00 0.00 0.00 -0.02 0.05 0.03 3 1 0.04 -0.08 0.23 0.01 -0.01 0.00 0.45 -0.09 -0.04 4 1 -0.05 -0.05 -0.24 0.01 0.00 0.00 0.44 -0.05 -0.03 5 6 0.01 0.20 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.03 6 1 0.00 0.17 -0.04 0.01 0.01 0.00 0.08 0.18 0.00 7 1 -0.03 0.04 0.17 0.01 -0.01 0.00 0.14 -0.16 -0.01 8 6 0.06 0.19 0.07 0.00 0.00 0.00 0.00 0.02 -0.03 9 1 0.06 0.15 0.05 0.00 -0.01 0.00 0.02 -0.19 -0.02 10 1 0.05 0.05 -0.17 0.01 0.00 0.00 0.17 0.11 -0.01 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.11 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.71 0.03 0.04 -0.03 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 17 6 -0.03 -0.01 0.35 0.00 0.00 0.00 -0.05 0.04 0.01 18 1 -0.17 0.06 0.35 0.02 -0.01 0.00 0.43 -0.14 -0.02 19 6 0.02 0.00 -0.35 0.00 0.00 0.00 -0.07 -0.02 0.01 20 1 0.20 0.02 -0.35 0.02 0.00 0.00 0.45 0.00 -0.01 21 8 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.68 0.03 0.04 -0.02 0.00 0.00 16 17 18 A A A Frequencies -- 695.1738 701.2348 782.8875 Red. masses -- 1.3726 7.6127 1.5074 Frc consts -- 0.3908 2.2056 0.5443 IR Inten -- 0.5957 2.9601 1.1390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 0.02 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.28 0.02 0.01 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.27 -0.07 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 6 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.11 -0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.05 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.12 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.04 0.01 11 6 0.00 0.00 0.00 -0.02 0.16 -0.01 0.00 0.00 -0.01 12 6 0.13 0.01 0.01 0.03 -0.16 0.03 0.00 0.00 0.00 13 6 -0.12 0.00 -0.01 -0.01 -0.16 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.02 0.31 -0.03 0.00 0.00 -0.01 15 1 0.66 0.01 0.02 0.06 0.28 0.33 -0.01 -0.01 -0.01 16 1 0.00 -0.01 0.01 -0.03 0.24 -0.02 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.05 18 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.61 -0.14 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.04 20 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.61 0.06 -0.02 21 8 0.00 0.00 0.01 0.02 -0.02 -0.44 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 -0.02 0.07 0.43 0.00 0.00 0.00 23 1 -0.73 -0.03 -0.03 -0.12 0.17 -0.38 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 809.5224 822.3405 865.9541 Red. masses -- 1.5751 8.7885 3.5791 Frc consts -- 0.6082 3.5016 1.5813 IR Inten -- 3.4823 3.8705 0.7781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.05 0.01 0.00 0.00 0.02 -0.09 0.02 2 6 0.02 0.07 0.06 -0.01 0.00 0.00 -0.05 -0.08 -0.03 3 1 -0.22 -0.08 0.03 -0.02 0.00 0.00 -0.11 -0.13 -0.05 4 1 -0.18 0.15 0.03 0.01 0.00 0.00 0.06 -0.17 0.04 5 6 -0.08 0.03 -0.02 0.00 0.00 0.00 -0.04 0.21 0.18 6 1 0.04 0.24 0.43 0.00 -0.01 0.01 -0.12 0.02 0.06 7 1 0.29 -0.20 -0.17 0.00 0.00 0.00 -0.21 0.29 0.28 8 6 -0.09 0.01 -0.02 -0.01 0.00 0.00 0.10 0.20 -0.17 9 1 -0.04 -0.27 0.42 0.00 -0.02 0.01 0.12 -0.01 -0.07 10 1 0.34 0.11 -0.16 0.01 0.01 0.00 0.28 0.23 -0.26 11 6 0.00 0.00 0.00 -0.03 0.04 0.60 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.12 -0.20 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.10 -0.22 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 -0.01 -0.01 0.21 0.00 0.00 -0.01 15 1 -0.01 0.00 0.00 0.03 0.35 -0.05 -0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.23 0.00 0.00 -0.01 17 6 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.09 -0.14 18 1 -0.13 -0.05 -0.05 0.04 -0.01 0.00 0.02 -0.32 -0.17 19 6 0.07 -0.03 -0.05 0.00 0.00 0.00 0.01 -0.10 0.14 20 1 -0.09 0.09 -0.04 -0.04 0.00 0.00 -0.12 -0.30 0.15 21 8 0.00 0.00 0.00 -0.02 0.27 -0.11 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.03 -0.29 -0.05 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.03 -0.35 0.05 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 885.6379 950.9603 952.3552 Red. masses -- 4.8101 3.0476 3.1769 Frc consts -- 2.2229 1.6238 1.6977 IR Inten -- 75.3482 6.5863 6.5709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 -0.05 -0.03 -0.02 0.05 0.03 2 6 0.00 0.00 0.00 0.05 0.04 -0.02 -0.04 -0.05 0.02 3 1 -0.02 -0.01 -0.01 -0.26 -0.12 -0.20 0.19 0.14 0.21 4 1 0.01 0.00 -0.01 -0.19 0.21 -0.18 0.14 -0.21 0.20 5 6 0.00 0.01 0.00 0.00 0.12 -0.03 0.00 -0.13 0.03 6 1 0.00 0.01 0.00 0.01 0.16 -0.17 0.00 -0.14 0.16 7 1 0.00 0.01 0.00 0.02 0.25 -0.22 -0.03 -0.27 0.23 8 6 0.00 0.00 -0.01 -0.04 -0.11 -0.04 0.04 0.12 0.04 9 1 0.00 -0.02 0.00 -0.04 -0.13 -0.18 0.04 0.14 0.18 10 1 0.02 0.01 -0.01 -0.06 -0.23 -0.23 0.06 0.25 0.26 11 6 -0.01 0.01 0.18 -0.02 0.26 -0.02 -0.02 0.27 -0.02 12 6 -0.02 0.08 0.19 0.01 -0.15 0.01 0.00 -0.14 0.01 13 6 0.00 -0.04 0.20 0.00 -0.09 0.00 0.00 -0.10 0.01 14 1 -0.02 0.03 0.32 -0.03 0.23 -0.01 -0.03 0.24 -0.01 15 1 -0.03 0.23 0.42 0.01 -0.06 0.03 0.00 -0.08 0.04 16 1 -0.02 0.04 0.41 0.00 0.23 0.00 -0.01 0.24 0.00 17 6 0.00 0.00 0.00 0.00 0.06 0.10 -0.01 -0.06 -0.11 18 1 0.03 -0.01 0.00 0.19 0.11 0.11 -0.14 -0.13 -0.12 19 6 0.00 -0.01 0.01 -0.02 -0.06 0.10 0.01 0.07 -0.11 20 1 -0.03 -0.01 0.01 0.15 -0.18 0.10 -0.08 0.18 -0.10 21 8 0.01 -0.15 -0.24 0.00 -0.01 0.08 0.00 -0.01 0.08 22 8 0.02 0.10 -0.28 0.01 -0.02 -0.07 0.01 -0.02 -0.08 23 1 -0.03 -0.12 0.44 0.01 -0.16 0.01 0.01 -0.15 0.01 25 26 27 A A A Frequencies -- 974.7583 976.8204 982.8640 Red. masses -- 1.3265 2.6050 4.1773 Frc consts -- 0.7426 1.4645 2.3775 IR Inten -- 1.4071 0.8447 22.7350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.03 -0.02 -0.12 0.19 0.00 -0.02 0.01 2 6 -0.06 0.02 0.00 -0.04 -0.11 -0.20 -0.02 0.01 -0.01 3 1 0.54 -0.07 -0.14 0.23 -0.08 0.33 -0.01 -0.02 0.00 4 1 0.43 -0.07 -0.07 -0.13 -0.01 -0.36 0.14 -0.02 -0.05 5 6 0.00 0.02 -0.01 0.05 0.03 -0.08 0.00 0.02 -0.01 6 1 0.00 0.00 0.03 0.04 0.02 -0.10 0.00 0.01 -0.02 7 1 0.03 0.07 -0.10 0.03 0.12 -0.18 0.01 0.04 -0.04 8 6 -0.01 -0.02 -0.03 -0.04 0.03 0.08 0.00 -0.02 0.01 9 1 0.00 -0.03 0.00 -0.04 0.02 0.11 -0.01 0.01 -0.01 10 1 0.02 -0.07 -0.13 0.01 0.10 0.14 -0.02 -0.03 -0.01 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.04 12 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.32 0.01 13 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.34 0.09 14 1 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.02 -0.32 15 1 0.00 0.02 0.01 0.00 0.02 0.00 0.03 -0.51 -0.05 16 1 0.00 0.02 0.01 0.00 0.00 0.01 0.02 0.02 -0.29 17 6 0.06 -0.01 0.05 0.01 0.05 -0.08 0.02 0.01 0.00 18 1 -0.39 0.10 0.07 0.20 0.40 -0.07 -0.11 0.09 0.01 19 6 0.07 -0.03 0.04 0.02 0.04 0.10 0.00 0.00 0.01 20 1 -0.50 -0.04 0.06 -0.17 0.43 0.12 0.02 0.01 0.01 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.12 -0.03 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.16 -0.02 23 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.45 -0.14 28 29 30 A A A Frequencies -- 988.0634 1008.7986 1068.1676 Red. masses -- 1.2836 3.5694 1.8982 Frc consts -- 0.7383 2.1402 1.2761 IR Inten -- 0.1756 4.2552 0.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 -0.04 -0.18 0.10 0.01 0.00 -0.03 2 6 -0.09 0.01 -0.02 0.01 0.17 0.10 0.00 0.01 0.03 3 1 -0.49 0.02 0.03 0.14 -0.19 0.09 0.13 -0.01 -0.05 4 1 0.59 -0.17 -0.06 0.24 0.11 0.09 -0.14 0.03 0.06 5 6 0.00 0.01 -0.03 0.06 0.16 0.10 0.18 0.00 -0.01 6 1 0.02 0.07 -0.04 -0.07 -0.10 -0.21 -0.03 -0.43 -0.19 7 1 0.03 0.00 -0.06 -0.23 0.31 0.24 -0.22 0.38 -0.03 8 6 0.00 0.00 0.02 0.01 -0.18 0.09 -0.16 0.05 0.01 9 1 0.00 0.06 0.05 -0.03 0.15 -0.22 -0.11 -0.43 0.15 10 1 -0.02 -0.01 0.03 -0.32 -0.24 0.22 0.30 0.28 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.00 0.03 0.00 0.00 0.02 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 17 6 0.06 -0.01 -0.01 -0.01 0.00 -0.19 0.09 -0.04 0.01 18 1 -0.42 0.17 0.01 -0.08 0.02 -0.19 -0.16 -0.03 0.01 19 6 -0.05 0.00 0.03 0.00 0.01 -0.19 -0.10 -0.01 -0.01 20 1 0.36 0.02 0.01 -0.08 0.03 -0.18 0.14 -0.09 -0.02 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.03 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1085.3069 1103.5951 1162.2812 Red. masses -- 2.1053 1.6932 1.4322 Frc consts -- 1.4610 1.2150 1.1399 IR Inten -- 38.8352 2.6151 9.5639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 -0.06 0.00 0.00 0.00 3 1 0.01 -0.01 -0.02 0.00 0.19 0.42 -0.01 0.00 0.01 4 1 0.01 -0.01 0.02 0.08 0.19 -0.39 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 -0.01 -0.06 0.13 0.00 0.00 0.00 6 1 0.01 0.01 -0.02 -0.09 -0.24 0.21 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 -0.14 -0.11 0.32 0.00 0.00 -0.01 8 6 0.00 0.00 0.01 -0.01 -0.06 -0.13 0.00 0.00 0.00 9 1 0.00 0.02 0.01 0.01 -0.26 -0.24 0.00 0.01 0.01 10 1 -0.01 0.01 0.02 0.10 -0.12 -0.32 0.00 0.00 0.00 11 6 -0.02 0.10 -0.01 0.00 0.01 0.00 0.17 0.02 0.01 12 6 -0.01 0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.12 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.12 -0.01 0.00 0.00 0.00 -0.15 -0.65 0.11 15 1 0.04 -0.40 -0.51 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 16 1 0.02 0.05 0.02 0.00 0.01 0.01 -0.28 0.64 -0.14 17 6 0.00 0.00 0.00 0.04 0.04 0.05 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.05 0.11 0.06 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 -0.02 0.06 -0.05 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.07 0.08 -0.05 0.00 -0.01 0.00 21 8 0.01 -0.13 -0.05 0.00 -0.01 0.00 -0.05 -0.01 -0.01 22 8 0.00 -0.10 0.07 0.00 0.00 0.00 -0.05 -0.01 0.00 23 1 -0.02 -0.31 0.61 0.00 -0.02 0.03 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 1180.6421 1193.0308 1200.8858 Red. masses -- 1.9720 1.0172 1.0393 Frc consts -- 1.6196 0.8531 0.8830 IR Inten -- 126.1231 0.4515 0.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 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 1 0.01 0.00 0.00 0.04 0.20 0.41 0.01 0.00 -0.01 4 1 0.01 0.00 0.00 0.04 0.20 -0.36 -0.02 -0.02 0.04 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.02 0.08 -0.06 0.00 0.00 -0.01 7 1 -0.01 0.01 0.00 0.09 0.14 -0.29 0.00 -0.01 0.01 8 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.09 0.08 0.00 -0.01 -0.01 10 1 0.00 -0.01 -0.01 -0.04 0.13 0.27 0.01 -0.01 -0.02 11 6 -0.01 0.08 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 12 6 0.00 0.10 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 13 6 0.00 0.11 0.02 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.03 0.03 -0.03 0.00 0.00 -0.05 0.03 -0.11 -0.66 15 1 -0.04 0.60 0.39 0.00 0.00 0.00 0.01 -0.04 -0.03 16 1 0.03 0.02 0.03 0.00 0.00 0.04 -0.05 0.11 0.72 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 -0.08 -0.40 -0.02 0.01 0.06 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.05 -0.46 -0.01 0.00 0.00 0.00 21 8 0.01 -0.14 0.03 0.00 0.00 0.00 0.03 0.01 0.00 22 8 0.01 -0.14 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 0.01 0.44 -0.46 0.00 0.00 -0.01 -0.01 0.02 -0.03 37 38 39 A A A Frequencies -- 1211.1568 1237.2420 1272.0065 Red. masses -- 1.1012 1.1174 1.2758 Frc consts -- 0.9517 1.0078 1.2162 IR Inten -- 0.0212 4.9212 1.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.17 0.35 0.07 0.04 0.08 0.00 0.00 -0.01 4 1 -0.05 -0.21 0.38 0.05 -0.07 0.10 -0.01 0.00 -0.01 5 6 -0.02 0.00 -0.02 0.05 0.00 -0.01 0.00 0.00 0.00 6 1 0.03 0.10 -0.12 -0.08 -0.35 0.42 0.00 0.00 0.00 7 1 0.03 -0.04 -0.02 0.01 0.23 -0.26 0.00 0.00 0.00 8 6 -0.01 0.01 -0.02 0.04 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.01 -0.10 -0.14 0.03 0.33 0.47 0.00 0.00 -0.01 10 1 0.04 0.02 -0.04 -0.05 -0.23 -0.33 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.05 14 1 0.00 0.00 0.04 0.00 0.00 0.00 0.02 -0.04 -0.29 15 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 0.50 0.39 16 1 0.00 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.02 -0.19 17 6 0.02 0.04 -0.02 -0.05 0.02 -0.01 0.00 0.00 0.00 18 1 0.12 0.54 0.00 0.10 0.10 -0.01 0.00 0.00 0.00 19 6 0.01 -0.04 -0.03 -0.05 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.06 -0.51 -0.03 0.07 -0.10 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.42 0.52 40 41 42 A A A Frequencies -- 1305.8315 1384.1553 1406.1099 Red. masses -- 1.1853 1.2692 1.6161 Frc consts -- 1.1908 1.4327 1.8826 IR Inten -- 4.3812 0.1812 1.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.01 0.02 0.06 0.00 -0.03 -0.01 2 6 0.01 0.03 -0.01 0.00 -0.03 0.05 0.00 -0.02 -0.01 3 1 -0.01 0.08 0.12 -0.04 -0.18 -0.38 -0.03 -0.06 -0.07 4 1 0.03 0.09 -0.13 0.03 0.20 -0.36 -0.01 -0.10 0.13 5 6 0.05 0.01 -0.05 0.01 0.02 -0.05 0.00 -0.06 0.14 6 1 0.08 0.12 -0.40 -0.03 -0.10 0.14 0.11 0.29 -0.57 7 1 -0.09 -0.29 0.46 -0.06 -0.17 0.26 0.03 0.14 -0.12 8 6 -0.05 0.02 0.05 0.00 -0.03 -0.06 -0.03 -0.05 -0.14 9 1 -0.04 0.09 0.38 0.00 0.12 0.19 -0.02 0.26 0.55 10 1 -0.01 -0.26 -0.44 0.00 0.18 0.29 0.02 0.13 0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 -0.03 -0.02 -0.02 -0.02 -0.06 0.00 0.00 0.05 0.04 18 1 -0.02 -0.14 -0.03 0.10 0.39 0.02 0.02 0.08 0.04 19 6 0.02 -0.03 0.02 0.00 0.07 0.00 0.02 0.04 -0.03 20 1 -0.03 -0.14 0.02 -0.03 -0.40 -0.01 0.01 0.14 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1434.4045 1436.5214 1457.4691 Red. masses -- 1.3822 1.5471 1.6863 Frc consts -- 1.6756 1.8810 2.1105 IR Inten -- 1.1325 4.6377 0.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 -0.01 0.14 2 6 0.00 0.01 -0.02 0.00 0.01 -0.04 -0.01 0.00 -0.14 3 1 0.01 0.07 0.13 0.03 0.13 0.25 -0.04 -0.25 -0.35 4 1 -0.01 -0.08 0.13 -0.03 -0.13 0.23 -0.05 -0.28 0.35 5 6 0.01 0.05 -0.04 0.02 0.10 -0.07 0.00 -0.01 -0.01 6 1 -0.04 -0.08 0.09 -0.07 -0.15 0.19 -0.03 -0.11 0.03 7 1 -0.03 -0.11 0.20 -0.07 -0.19 0.38 0.03 -0.10 0.05 8 6 -0.01 -0.05 -0.04 -0.01 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.07 0.08 -0.02 0.13 0.15 0.00 -0.11 -0.03 10 1 0.00 0.10 0.20 0.00 0.18 0.38 -0.06 -0.08 -0.05 11 6 0.00 -0.01 -0.10 0.00 0.01 0.06 0.00 0.00 0.00 12 6 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 0.00 0.00 13 6 0.00 -0.05 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 14 1 -0.03 0.07 0.62 0.02 -0.04 -0.37 0.01 0.01 -0.02 15 1 -0.01 0.10 0.10 0.00 -0.06 -0.06 0.00 0.00 0.00 16 1 -0.03 0.07 0.58 0.02 -0.04 -0.34 -0.01 0.02 -0.02 17 6 0.01 0.03 0.02 0.02 0.05 0.04 0.03 0.09 0.04 18 1 -0.02 -0.09 0.02 -0.04 -0.15 0.03 -0.13 -0.49 0.01 19 6 0.00 -0.03 0.02 0.00 -0.06 0.04 0.00 0.10 -0.04 20 1 0.01 0.08 0.02 0.01 0.17 0.05 -0.03 -0.49 -0.04 21 8 0.00 0.05 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 22 8 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 0.00 0.00 23 1 0.00 -0.08 0.12 0.00 0.05 -0.07 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1507.0155 1522.7113 1535.0017 Red. masses -- 1.0799 1.1064 1.0974 Frc consts -- 1.4450 1.5115 1.5234 IR Inten -- 0.7091 5.6826 5.4788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.04 -0.01 -0.02 -0.02 0.00 0.00 0.01 4 1 0.00 0.01 -0.04 0.00 -0.02 0.02 0.00 0.00 0.00 5 6 -0.02 0.04 0.03 0.02 -0.06 -0.03 0.00 0.00 0.00 6 1 -0.18 -0.37 -0.25 0.19 0.38 0.25 0.01 0.01 0.00 7 1 0.41 -0.25 -0.12 -0.43 0.25 0.12 -0.01 0.01 0.00 8 6 -0.03 -0.04 0.03 -0.03 -0.05 0.03 0.00 0.00 0.00 9 1 -0.06 0.43 -0.24 -0.06 0.42 -0.22 0.00 0.02 0.00 10 1 0.49 0.13 -0.12 0.47 0.11 -0.11 0.02 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 14 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.34 0.62 -0.05 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.44 0.53 -0.09 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.02 -0.06 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1623.5099 1668.2849 1729.6421 Red. masses -- 5.4386 6.7710 5.3258 Frc consts -- 8.4459 11.1031 9.3875 IR Inten -- 21.2940 2.9599 1.7176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.03 0.24 0.28 0.03 0.26 0.16 2 6 0.00 0.00 0.01 0.05 0.24 -0.26 -0.06 -0.27 0.16 3 1 0.00 0.00 0.01 -0.01 0.07 -0.17 -0.02 0.03 -0.41 4 1 0.00 0.00 0.00 0.03 0.05 0.15 -0.02 0.01 -0.42 5 6 0.00 -0.01 0.00 -0.01 0.03 0.03 0.01 0.04 0.01 6 1 0.02 0.04 0.04 0.05 0.13 -0.03 0.03 0.08 0.01 7 1 -0.04 0.02 0.02 -0.04 0.23 -0.17 -0.08 0.14 -0.01 8 6 0.00 0.00 0.00 0.02 0.02 -0.03 -0.01 -0.05 0.00 9 1 0.00 0.01 0.00 0.00 0.14 0.04 0.01 -0.09 0.01 10 1 0.02 0.00 -0.01 0.10 0.19 0.19 -0.12 -0.11 -0.02 11 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.02 -0.01 0.44 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.03 -0.11 -0.43 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 -0.04 0.01 0.02 0.02 0.00 0.00 0.01 0.02 15 1 -0.02 0.54 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.04 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.08 -0.31 0.14 0.07 0.29 -0.11 18 1 0.00 0.00 0.00 0.08 0.22 0.20 -0.09 -0.24 -0.18 19 6 0.00 0.01 0.01 -0.02 -0.33 -0.16 -0.02 -0.28 -0.12 20 1 0.00 -0.01 0.01 0.00 0.26 -0.19 -0.01 0.26 -0.16 21 8 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.54 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2898.1765 2915.7991 2956.3604 Red. masses -- 1.0741 1.0666 1.0908 Frc consts -- 5.3155 5.3425 5.6173 IR Inten -- 14.5035 46.7849 32.6326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.03 0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 6 1 0.88 -0.36 -0.04 0.17 -0.06 0.00 -0.11 0.05 0.00 7 1 -0.10 -0.07 -0.07 -0.11 -0.11 -0.09 0.10 0.10 0.09 8 6 0.02 0.00 0.00 -0.06 -0.02 0.01 0.05 -0.06 0.04 9 1 -0.24 -0.02 0.01 0.91 0.06 -0.02 -0.23 -0.03 0.02 10 1 -0.02 0.07 -0.04 -0.13 0.23 -0.14 -0.34 0.76 -0.45 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2971.9420 3009.1820 3097.3174 Red. masses -- 1.0902 1.0485 1.1257 Frc consts -- 5.6732 5.5939 6.3626 IR Inten -- 41.0080 57.9941 60.1621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.15 -0.08 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.56 0.59 0.50 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.19 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.08 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.06 -0.01 -0.10 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.70 -0.33 0.07 0.55 -0.27 0.06 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.51 -0.37 0.01 0.63 0.47 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3172.3953 3182.0545 3194.3966 Red. masses -- 1.0838 1.0854 1.0969 Frc consts -- 6.4265 6.4754 6.5945 IR Inten -- 1.3024 5.2120 49.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 2 6 -0.01 -0.05 -0.03 0.00 -0.02 -0.01 -0.01 -0.04 -0.02 3 1 -0.02 -0.34 0.16 0.02 0.46 -0.22 -0.01 -0.24 0.11 4 1 0.18 0.61 0.35 0.05 0.19 0.11 0.12 0.42 0.24 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.01 -0.06 18 1 -0.01 0.03 -0.51 -0.01 0.02 -0.39 0.02 -0.04 0.71 19 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.04 20 1 -0.01 0.00 -0.24 0.03 -0.01 0.73 0.01 0.00 0.41 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3205.7405 3401.5616 3432.0275 Red. masses -- 1.0987 1.0903 1.1071 Frc consts -- 6.6525 7.4331 7.6830 IR Inten -- 23.2636 2.3806 0.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.65 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.33 0.20 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.06 0.05 0.00 0.03 0.03 13 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.05 -0.07 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.26 -0.34 -0.02 -0.55 0.72 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.07 -0.69 -0.57 0.03 -0.32 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.305032573.590462583.91654 X 0.99991 0.00257 0.01302 Y -0.01325 0.23776 0.97123 Z 0.00060 0.97132 -0.23778 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07995 0.03365 0.03352 Rotational constants (GHZ): 1.66596 0.70125 0.69845 1 imaginary frequencies ignored. Zero-point vibrational energy 502629.5 (Joules/Mol) 120.13133 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.97 87.98 97.02 112.24 170.88 (Kelvin) 262.85 290.85 440.54 715.21 743.71 745.61 835.64 935.95 972.33 1000.20 1008.92 1126.40 1164.72 1183.16 1245.91 1274.23 1368.22 1370.23 1402.46 1405.42 1414.12 1421.60 1451.43 1536.85 1561.51 1587.83 1672.26 1698.68 1716.50 1727.80 1742.58 1780.11 1830.13 1878.80 1991.49 2023.08 2063.79 2066.83 2096.97 2168.26 2190.84 2208.52 2335.87 2400.29 2488.57 4169.82 4195.18 4253.54 4275.96 4329.54 4456.34 4564.36 4578.26 4596.02 4612.34 4894.08 4937.92 Zero-point correction= 0.191441 (Hartree/Particle) Thermal correction to Energy= 0.202019 Thermal correction to Enthalpy= 0.202964 Thermal correction to Gibbs Free Energy= 0.152766 Sum of electronic and zero-point Energies= -500.332866 Sum of electronic and thermal Energies= -500.322288 Sum of electronic and thermal Enthalpies= -500.321344 Sum of electronic and thermal Free Energies= -500.371541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.769 38.447 105.649 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 30.356 Vibrational 124.992 32.485 34.326 Vibration 1 0.593 1.986 6.838 Vibration 2 0.597 1.973 4.420 Vibration 3 0.598 1.970 4.227 Vibration 4 0.599 1.964 3.940 Vibration 5 0.609 1.934 3.120 Vibration 6 0.630 1.863 2.301 Vibration 7 0.639 1.837 2.113 Vibration 8 0.697 1.662 1.383 Vibration 9 0.853 1.256 0.665 Vibration 10 0.872 1.213 0.617 Vibration 11 0.873 1.210 0.614 Vibration 12 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.540157D-70 -70.267480 -161.796851 Total V=0 0.615589D+18 17.789291 40.961356 Vib (Bot) 0.762624D-84 -84.117690 -193.688138 Vib (Bot) 1 0.114748D+02 1.059747 2.440158 Vib (Bot) 2 0.337644D+01 0.528459 1.216821 Vib (Bot) 3 0.305966D+01 0.485673 1.118303 Vib (Bot) 4 0.264081D+01 0.421737 0.971085 Vib (Bot) 5 0.172118D+01 0.235827 0.543011 Vib (Bot) 6 0.109840D+01 0.040759 0.093851 Vib (Bot) 7 0.985548D+00 -0.006322 -0.014558 Vib (Bot) 8 0.618928D+00 -0.208360 -0.479766 Vib (Bot) 9 0.331477D+00 -0.479547 -1.104197 Vib (Bot) 10 0.313154D+00 -0.504242 -1.161059 Vib (Bot) 11 0.311980D+00 -0.505873 -1.164816 Vib (Bot) 12 0.262158D+00 -0.581437 -1.338808 Vib (V=0) 0.869122D+04 3.939081 9.070069 Vib (V=0) 1 0.119857D+02 1.078665 2.483717 Vib (V=0) 2 0.391326D+01 0.592538 1.364370 Vib (V=0) 3 0.360024D+01 0.556332 1.281001 Vib (V=0) 4 0.318773D+01 0.503481 1.159308 Vib (V=0) 5 0.229234D+01 0.360278 0.829571 Vib (V=0) 6 0.170684D+01 0.232194 0.534646 Vib (V=0) 7 0.160513D+01 0.205509 0.473202 Vib (V=0) 8 0.129566D+01 0.112490 0.259019 Vib (V=0) 9 0.109990D+01 0.041352 0.095217 Vib (V=0) 10 0.108997D+01 0.037415 0.086151 Vib (V=0) 11 0.108935D+01 0.037167 0.085580 Vib (V=0) 12 0.106456D+01 0.027170 0.062561 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.960795D+06 5.982631 13.775516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002753636 0.000164863 -0.000197879 2 6 0.000291821 0.000650562 -0.000710665 3 1 -0.000110798 -0.003596674 -0.000403386 4 1 0.001155365 0.003118677 -0.001086084 5 6 0.000074325 -0.001101338 -0.009707325 6 1 0.005058452 0.000749341 0.003733338 7 1 -0.005947619 0.002612051 0.001743039 8 6 0.006282655 0.000036692 -0.006134813 9 1 -0.004037892 -0.000201712 -0.001810661 10 1 0.001686195 -0.002509977 0.007058559 11 6 0.010547123 0.002996491 -0.031980032 12 6 -0.005946331 0.013764892 0.019737398 13 6 -0.006325255 -0.020002858 0.017284598 14 1 -0.008808764 0.000075714 0.001331327 15 1 0.003230316 0.002272357 -0.010392082 16 1 0.004495963 -0.000172750 0.006038379 17 6 -0.003347789 0.005003975 -0.001324576 18 1 -0.001894986 0.001436400 0.003967467 19 6 0.002282056 -0.005006688 0.002344810 20 1 -0.002494104 -0.001035024 0.003785013 21 8 -0.001184510 -0.012780525 0.003977288 22 8 -0.000664884 0.013159290 0.002158138 23 1 0.002905027 0.000366239 -0.009411851 ------------------------------------------------------------------- Cartesian Forces: Max 0.031980032 RMS 0.007321947 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 --- -0.00018 0.00005 0.00061 0.00090 0.00119 Eigenvalues --- 0.00223 0.00308 0.00362 0.00811 0.01953 Eigenvalues --- 0.02076 0.02584 0.03862 0.04003 0.04792 Eigenvalues --- 0.04975 0.05175 0.05377 0.05419 0.05699 Eigenvalues --- 0.06164 0.06683 0.07143 0.08201 0.08306 Eigenvalues --- 0.08537 0.08621 0.09403 0.11892 0.12927 Eigenvalues --- 0.14328 0.14554 0.15401 0.16654 0.18305 Eigenvalues --- 0.18377 0.19516 0.21117 0.21299 0.23526 Eigenvalues --- 0.23814 0.32785 0.35796 0.37436 0.37890 Eigenvalues --- 0.38702 0.57640 0.58204 0.59897 0.68786 Eigenvalues --- 0.70863 0.73547 0.79275 0.80844 0.82932 Eigenvalues --- 0.83244 0.92079 0.92907 0.96573 0.98992 Eigenvalues --- 1.35790 1.45263 1.53215 Eigenvalue 1 is -1.79D-04 should be greater than 0.000000 Eigenvector: X18 X20 X3 X17 Z20 1 0.41015 -0.39426 -0.27726 0.22836 -0.20883 X19 X4 Z18 Y6 Z3 1 -0.20505 0.18660 0.18614 0.18404 -0.15619 Quadratic step=2.697D+00 exceeds max=3.000D-01 adjusted using Lamda=-8.234D-03. Angle between NR and scaled steps= 68.71 degrees. Angle between quadratic step and forces= 59.04 degrees. Linear search not attempted -- first point. TrRot= 0.002214 0.001436 -0.003155 0.227955 0.000909 -0.227620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.56974 0.00275 0.00000 0.05821 0.06007 -1.50967 Y1 1.11693 0.00016 0.00000 -0.00025 0.00068 1.11761 Z1 0.00000 -0.00020 0.00000 0.01766 0.01562 0.01562 X2 -1.68102 0.00029 0.00000 0.02428 0.02497 -1.65604 Y2 3.87172 0.00065 0.00000 0.00245 0.00328 3.87500 Z2 -0.24669 -0.00071 0.00000 0.00136 -0.00112 -0.24780 X3 -2.27525 -0.00011 0.00000 0.05143 0.05510 -2.22015 Y3 0.30461 -0.00360 0.00000 -0.04247 -0.04142 0.26319 Z3 1.74817 -0.00040 0.00000 -0.00107 -0.00230 1.74587 X4 -2.76430 0.00116 0.00000 0.03790 0.03948 -2.72481 Y4 4.89647 0.00312 0.00000 0.03769 0.03844 4.93491 Z4 1.16716 -0.00109 0.00000 -0.01266 -0.01442 1.15275 X5 0.30887 0.00007 0.00000 0.00012 -0.00177 0.30710 Y5 0.83222 -0.00110 0.00000 0.00001 0.00066 0.83288 Z5 -4.29979 -0.00971 0.00000 -0.00760 -0.01120 -4.31099 X6 -1.23808 0.00506 0.00000 -0.00849 -0.01154 -1.24961 Y6 0.64808 0.00075 0.00000 0.02666 0.02651 0.67459 Z6 -5.71393 0.00373 0.00000 0.02965 0.02747 -5.68646 X7 1.92085 -0.00595 0.00000 -0.03912 -0.04133 1.87952 Y7 -0.26731 0.00261 0.00000 0.00247 0.00349 -0.26382 Z7 -5.05618 0.00174 0.00000 -0.03911 -0.04387 -5.10005 X8 1.07690 0.00628 0.00000 0.02523 0.02265 1.09955 Y8 3.62940 0.00004 0.00000 -0.00169 -0.00072 3.62869 Z8 -4.04852 -0.00613 0.00000 0.00534 0.00046 -4.04805 X9 3.09402 -0.00404 0.00000 0.00332 0.00121 3.09523 Y9 3.77012 -0.00020 0.00000 -0.02103 -0.01926 3.75086 Z9 -3.48429 -0.00181 0.00000 0.03235 0.02568 -3.45861 X10 0.94125 0.00169 0.00000 0.06979 0.06525 1.00650 Y10 4.55491 -0.00251 0.00000 -0.00622 -0.00566 4.54925 Z10 -5.92412 0.00706 0.00000 0.02590 0.02092 -5.90320 X11 -7.82752 0.01055 0.00000 -0.01059 -0.01156 -7.83908 Y11 2.07123 0.00300 0.00000 0.00590 0.00413 2.07536 Z11 -2.74331 -0.03198 0.00000 -0.07311 -0.06974 -2.81305 X12 -6.61476 -0.00595 0.00000 -0.02774 -0.03190 -6.64666 Y12 1.14629 0.01376 0.00000 0.01017 0.00798 1.15427 Z12 -6.79140 0.01974 0.00000 0.02674 0.02923 -6.76217 X13 -6.62210 -0.00633 0.00000 -0.02281 -0.02763 -6.64973 Y13 3.68011 -0.02000 0.00000 -0.01996 -0.02210 3.65801 Z13 -6.57620 0.01728 0.00000 0.02790 0.02989 -6.54632 X14 -6.38860 -0.00881 0.00000 -0.08251 -0.08206 -6.47066 Y14 1.94834 0.00008 0.00000 -0.00592 -0.00692 1.94142 Z14 -1.24675 0.00133 0.00000 -0.01340 -0.01122 -1.25798 X15 -6.19259 0.00323 0.00000 0.02243 0.01597 -6.17662 Y15 5.25121 0.00227 0.00000 -0.08769 -0.08994 5.16128 Z15 -7.76384 -0.01039 0.00000 -0.07974 -0.07848 -7.84232 X16 -9.81304 0.00450 0.00000 0.02549 0.02517 -9.78787 Y16 2.01351 -0.00017 0.00000 0.00075 -0.00154 2.01197 Z16 -2.14624 0.00604 0.00000 0.04375 0.04885 -2.09738 X17 -0.47277 -0.00335 0.00000 -0.01118 -0.01258 -0.48535 Y17 5.04953 0.00500 0.00000 0.01568 0.01651 5.06604 Z17 -2.13998 -0.00132 0.00000 -0.01358 -0.01735 -2.15733 X18 -0.50799 -0.00189 0.00000 -0.04701 -0.04924 -0.55722 Y18 7.09099 0.00144 0.00000 0.02248 0.02326 7.11425 Z18 -2.36338 0.00397 0.00000 0.04450 0.04037 -2.32301 X19 -0.60933 0.00228 0.00000 0.04430 0.04499 -0.56434 Y19 -0.30606 -0.00501 0.00000 -0.01526 -0.01440 -0.32046 Z19 -1.86771 0.00234 0.00000 0.02063 0.01804 -1.84967 X20 -0.50985 -0.00249 0.00000 -0.00979 -0.00827 -0.51812 Y20 -2.35398 -0.00104 0.00000 -0.01640 -0.01548 -2.36946 Z20 -1.75053 0.00379 0.00000 0.07151 0.06930 -1.68123 X21 -7.41288 -0.00118 0.00000 -0.03456 -0.03750 -7.45038 Y21 4.40658 -0.01278 0.00000 -0.02302 -0.02494 4.38165 Z21 -4.16513 0.00398 0.00000 -0.00127 0.00128 -4.16385 X22 -7.39437 -0.00066 0.00000 -0.04848 -0.05030 -7.44467 Y22 0.01139 0.01316 0.00000 0.02203 0.02003 0.03142 Z22 -4.52490 0.00216 0.00000 -0.01531 -0.01188 -4.53678 X23 -6.19756 0.00291 0.00000 0.01591 0.01081 -6.18676 Y23 -0.20145 0.00037 0.00000 0.09973 0.09739 -0.10406 Z23 -8.23625 -0.00941 0.00000 -0.06789 -0.06554 -8.30179 Item Value Threshold Converged? Maximum Force 0.031980 0.000450 NO RMS Force 0.007322 0.000300 NO Maximum Displacement 0.097388 0.001800 NO RMS Displacement 0.036045 0.001200 NO Predicted change in Energy=-5.069629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C9H12O2|KS5214|25- Nov-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.83067093,0.5910543,0.|C,-0.889557 08,2.04882704,-0.13054014|H,-1.20401001,0.16119032,0.92509392|H,-1.462 80275,2.59109775,0.61763661|C,0.16344451,0.44039313,-2.2753493|H,-0.65 516228,0.34295181,-3.02368166|H,1.01646985,-0.1414552,-2.67561418|C,0. 56986969,1.92059756,-2.14238385|H,1.6372839,1.99506084,-1.84380854|H,0 .49808884,2.410355,-3.13490956|C,-4.14214509,1.09604631,-1.45169688|C, -3.50038019,0.6065881,-3.59385429|C,-3.50426549,1.94743228,-3.4799769| H,-3.38070213,1.03101453,-0.659754|H,-3.27697586,2.77882157,-4.1084491 2|H,-5.19283935,1.06550339,-1.13573971|C,-0.2501808,2.67209506,-1.1324 3009|H,-0.26881499,3.75239195,-1.25064703|C,-0.32244112,-0.16196231,-0 .98835021|H,-0.26980129,-1.24567185,-0.92634266|O,-3.92272584,2.331864 14,-2.20409372|O,-3.91293418,0.00602894,-2.39447622|H,-3.27960791,-0.1 0660357,-4.35843639||Version=EM64W-G09RevD.01|State=1-A|HF=-500.524307 7|RMSD=9.662e-009|RMSF=7.322e-003|ZeroPoint=0.1914415|Thermal=0.202019 4|Dipole=0.18764,0.023046,-0.2960082|DipoleDeriv=-0.1394787,0.0971536, -0.0555695,0.0232472,0.063258,-0.0706919,-0.0412114,-0.2330467,0.02358 1,-0.1101579,-0.1889521,-0.0889837,-0.0327831,0.1017776,0.0429044,-0.0 355927,0.172634,-0.0454524,0.0910645,-0.02308,0.0918474,-0.0196594,0.0 074668,0.053533,0.0913809,0.0721678,-0.0688033,0.0498594,0.0668378,0.1 098222,0.049265,-0.0075925,-0.0434857,0.1065242,-0.0556527,-0.0145882, 0.2040591,-0.0873423,0.0252242,-0.0159123,0.0268355,0.0559083,0.045937 2,0.021781,0.0343671,0.0000486,-0.0376418,-0.0679382,-0.0808844,0.0385 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 11 minutes 25.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 10:23:47 2016.