Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023096/Gau-13495.inp" -scrdir="/home/scan-user-1/run/10023096/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13496. 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: ES64L-G09RevD.01 24-Apr-2013 23-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3093041.cx1b/rwf --------------------------------------------------------------- # 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 0.63222 0.66935 1.47991 C 0.63222 -0.6694 1.47989 C 0.73138 -1.29456 0.10784 C 0.73137 1.29455 0.10788 H 0.56653 1.27772 2.3779 H 0.56654 -1.27781 2.37785 H 0.71257 -2.38781 0.14196 H 0.71255 2.3878 0.14205 C 2.03437 0.77801 -0.57069 H 2.90151 1.16974 -0.03056 H 2.09466 1.16857 -1.59452 C 2.03437 -0.77797 -0.57073 H 2.90152 -1.16973 -0.03062 H 2.09466 -1.16849 -1.59457 C -2.34455 0. 0.28275 C -0.44042 0.77691 -0.76353 C -0.44041 -0.7769 -0.76355 H -3.40497 0. 0.00276 H -0.34928 1.18782 -1.77663 H -0.34929 -1.18778 -1.77666 H -2.2432 0. 1.37782 O -1.72669 -1.14383 -0.27221 O -1.7267 1.14383 -0.27222 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 0.632216 0.669348 1.479913 2 6 0 0.632220 -0.669401 1.479890 3 6 0 0.731381 -1.294557 0.107836 4 6 0 0.731369 1.294554 0.107881 5 1 0 0.566528 1.277719 2.377898 6 1 0 0.566535 -1.277805 2.377853 7 1 0 0.712574 -2.387806 0.141961 8 1 0 0.712549 2.387801 0.142045 9 6 0 2.034368 0.778006 -0.570692 10 1 0 2.901509 1.169744 -0.030560 11 1 0 2.094665 1.168568 -1.594518 12 6 0 2.034372 -0.777972 -0.570725 13 1 0 2.901522 -1.169730 -0.030621 14 1 0 2.094660 -1.168490 -1.594569 15 6 0 -2.344551 0.000000 0.282751 16 6 0 -0.440415 0.776909 -0.763529 17 6 0 -0.440414 -0.776895 -0.763546 18 1 0 -3.404969 -0.000004 0.002764 19 1 0 -0.349275 1.187823 -1.776631 20 1 0 -0.349293 -1.187784 -1.776660 21 1 0 -2.243202 0.000000 1.377815 22 8 0 -1.726686 -1.143825 -0.272214 23 8 0 -1.726698 1.143827 -0.272219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397782 2.589111 0.000000 5 H 1.086650 2.145230 3.434671 2.276056 0.000000 6 H 2.145231 1.086650 2.276056 3.434672 2.555524 7 H 3.338078 2.179318 1.093943 3.682566 4.296140 8 H 2.179318 3.338078 3.682565 1.093943 2.500529 9 C 2.486527 2.875047 2.540412 1.557270 3.331434 10 H 2.771573 3.288402 3.286547 2.178130 3.356258 11 H 3.440945 3.868961 3.289914 2.184631 4.257606 12 C 2.875047 2.486532 1.557270 2.540411 3.882629 13 H 3.288415 2.771589 2.178133 3.286555 4.152489 14 H 3.868957 3.440947 2.184629 3.289906 4.909136 15 C 3.277555 3.277561 3.341830 3.341816 3.807438 16 C 2.489004 2.876680 2.534434 1.549319 3.336661 17 C 2.876676 2.488997 1.549317 2.534435 3.886392 18 H 4.350731 4.350734 4.335470 4.335461 4.800690 19 H 3.440526 3.875247 3.298673 2.174987 4.255219 20 H 3.875251 3.440524 2.174990 3.298686 4.917091 21 H 2.954062 2.954077 3.483801 3.483773 3.244582 22 O 3.452820 2.976472 2.491837 3.483131 4.259789 23 O 2.976503 3.452850 3.483147 2.491844 3.507126 6 7 8 9 10 6 H 0.000000 7 H 2.500528 0.000000 8 H 4.296141 4.775607 0.000000 9 C 3.882629 3.503909 2.201508 0.000000 10 H 4.152476 4.180593 2.510976 1.094137 0.000000 11 H 4.909140 4.192056 2.532277 1.097449 1.759819 12 C 3.331440 2.201508 3.503909 1.555978 2.199387 13 H 3.356276 2.510973 4.180603 2.199388 2.339474 14 H 4.257611 2.532278 4.192048 2.200183 2.926511 15 C 3.807448 3.881682 3.881656 4.528641 5.384014 16 C 3.886397 3.487795 2.178156 2.482285 3.443838 17 C 3.336652 2.178155 3.487796 2.929071 3.936384 18 H 4.800694 4.761842 4.761824 5.524540 6.414132 19 H 4.917089 4.194477 2.499747 2.702590 3.690080 20 H 4.255211 2.499744 4.194490 3.316705 4.378872 21 H 3.244608 3.995693 3.995646 4.764407 5.460757 22 O 3.507088 2.769299 4.312060 4.234153 5.179883 23 O 4.259824 4.312079 2.769298 3.790584 4.634584 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.926505 1.094137 0.000000 14 H 2.337058 1.097450 1.759819 0.000000 15 C 4.959469 4.528645 5.384028 4.959465 0.000000 16 C 2.696399 2.929061 3.936382 3.301789 2.307385 17 C 3.301813 2.482287 3.443840 2.696395 2.307388 18 H 5.844899 5.524541 6.414141 5.844891 1.096758 19 H 2.450791 3.316675 4.378846 3.399732 3.103724 20 H 3.399780 2.702607 3.690092 2.450803 3.103717 21 H 5.386781 4.764419 5.460782 5.386788 1.099744 22 O 4.658151 3.790582 4.634582 4.043750 1.413534 23 O 4.043749 4.234155 5.179897 4.658132 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553804 0.000000 18 H 3.159016 3.159015 0.000000 19 H 1.097056 2.212411 3.730207 0.000000 20 H 2.212410 1.097056 3.730191 2.375607 0.000000 21 H 2.904993 2.905002 1.800130 3.866318 3.866321 22 O 2.363282 1.424970 2.049530 3.097921 2.040221 23 O 1.424970 2.363282 2.049526 2.040217 3.097902 21 22 23 21 H 0.000000 22 O 2.073094 0.000000 23 O 2.073096 2.287652 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632216 0.669348 1.479913 2 6 0 0.632220 -0.669401 1.479890 3 6 0 0.731381 -1.294557 0.107836 4 6 0 0.731369 1.294554 0.107881 5 1 0 0.566528 1.277719 2.377898 6 1 0 0.566535 -1.277805 2.377853 7 1 0 0.712574 -2.387806 0.141961 8 1 0 0.712549 2.387801 0.142045 9 6 0 2.034368 0.778006 -0.570692 10 1 0 2.901509 1.169744 -0.030560 11 1 0 2.094665 1.168568 -1.594518 12 6 0 2.034372 -0.777972 -0.570725 13 1 0 2.901522 -1.169730 -0.030621 14 1 0 2.094660 -1.168490 -1.594569 15 6 0 -2.344551 0.000000 0.282751 16 6 0 -0.440415 0.776909 -0.763529 17 6 0 -0.440414 -0.776895 -0.763546 18 1 0 -3.404969 -0.000004 0.002764 19 1 0 -0.349275 1.187823 -1.776631 20 1 0 -0.349293 -1.187784 -1.776660 21 1 0 -2.243202 0.000000 1.377815 22 8 0 -1.726686 -1.143825 -0.272214 23 8 0 -1.726698 1.143827 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406878 1.1622972 1.0592404 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 674.9065969684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709603 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.24D-13 7.88D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.46D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 0.360506 0.367828 -0.047095 2 C 0.664726 4.941696 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082383 0.008009 0.005446 -0.042708 4 C 0.360506 -0.045469 0.008009 5.082385 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043914 0.327551 0.003026 -0.000116 10 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 11 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 12 C -0.030771 -0.029883 0.327552 -0.043914 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 C -0.026687 -0.028432 -0.048107 0.343218 0.002309 0.000063 17 C -0.028431 -0.026688 0.343219 -0.048107 0.000063 0.002309 18 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 19 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 20 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 21 H 0.001423 0.001422 0.002649 0.002649 0.000313 0.000313 22 O -0.000935 0.005344 -0.049862 0.000023 -0.000027 0.000132 23 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 -0.004543 0.005205 -0.030771 2 C -0.036686 0.006232 -0.030771 0.002201 0.000968 -0.029883 3 C 0.369219 0.000148 -0.043914 0.001518 0.001133 0.327552 4 C 0.000148 0.369219 0.327551 -0.025572 -0.036319 -0.043914 5 H -0.000137 -0.005661 0.003026 0.000506 -0.000170 -0.000116 6 H -0.005661 -0.000137 -0.000116 -0.000009 0.000018 0.003026 7 H 0.606830 0.000001 0.005288 -0.000133 -0.000157 -0.036562 8 H 0.000001 0.606829 -0.036562 -0.002562 -0.001858 0.005288 9 C 0.005288 -0.036562 5.111681 0.367222 0.360620 0.351544 10 H -0.000133 -0.002562 0.367222 0.583397 -0.036783 -0.030269 11 H -0.000157 -0.001858 0.360620 -0.036783 0.605967 -0.032473 12 C -0.036562 0.005288 0.351544 -0.030269 -0.032473 5.111681 13 H -0.002562 -0.000133 -0.030269 -0.009863 0.004279 0.367223 14 H -0.001858 -0.000157 -0.032473 0.004279 -0.008683 0.360620 15 C -0.000365 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 16 C 0.005480 -0.037270 -0.033795 0.003783 -0.005205 -0.016249 17 C -0.037270 0.005480 -0.016249 0.000220 0.001435 -0.033795 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000193 -0.003932 0.000160 -0.000230 0.006535 0.000491 20 H -0.003932 -0.000193 0.000491 0.000020 -0.000441 0.000160 21 H 0.000090 0.000090 -0.000086 0.000001 -0.000003 -0.000086 22 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 23 O -0.000065 0.000432 0.002811 -0.000061 0.000069 0.000215 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.000368 2 C -0.004543 0.005205 0.001171 -0.028432 -0.026688 0.000368 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343219 -0.000444 4 C 0.001518 0.001133 0.000408 0.343218 -0.048107 -0.000444 5 H -0.000009 0.000018 -0.000082 0.002309 0.000063 -0.000003 6 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 -0.000003 7 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 -0.000004 8 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 0.000014 10 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000000 11 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 0.000000 12 C 0.367223 0.360620 -0.000047 -0.016249 -0.033795 0.000014 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000000 14 H -0.036783 0.605968 -0.000008 0.001435 -0.005205 0.000000 15 C 0.000002 -0.000008 4.639604 -0.059601 -0.059601 0.364983 16 C 0.000220 0.001435 -0.059601 4.892629 0.331143 0.003252 17 C 0.003783 -0.005205 -0.059601 0.331143 4.892629 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627353 19 H 0.000020 -0.000441 0.006309 0.365726 -0.034798 0.000260 20 H -0.000230 0.006535 0.006308 -0.034799 0.365725 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001236 -0.069858 22 O -0.000061 0.000069 0.264797 -0.036360 0.246285 -0.034085 23 O 0.000001 0.000001 0.264798 0.246286 -0.036360 -0.034085 19 20 21 22 23 1 C 0.005960 0.000872 0.001423 -0.000935 0.005344 2 C 0.000872 0.005960 0.001422 0.005344 -0.000935 3 C 0.002838 -0.064674 0.002649 -0.049862 0.000024 4 C -0.064674 0.002838 0.002649 0.000023 -0.049861 5 H -0.000173 0.000019 0.000313 -0.000027 0.000132 6 H 0.000019 -0.000173 0.000313 0.000132 -0.000027 7 H -0.000193 -0.003932 0.000090 0.000432 -0.000065 8 H -0.003932 -0.000193 0.000090 -0.000065 0.000432 9 C 0.000160 0.000491 -0.000086 0.000215 0.002811 10 H -0.000230 0.000020 0.000001 0.000001 -0.000061 11 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 12 C 0.000491 0.000160 -0.000086 0.002811 0.000215 13 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 14 H -0.000441 0.006535 -0.000003 0.000069 0.000001 15 C 0.006309 0.006308 0.358832 0.264797 0.264798 16 C 0.365726 -0.034799 0.001235 -0.036360 0.246286 17 C -0.034798 0.365725 0.001236 0.246285 -0.036360 18 H 0.000260 0.000260 -0.069858 -0.034085 -0.034085 19 H 0.627300 -0.005568 -0.000527 0.002296 -0.041649 20 H -0.005568 0.627301 -0.000527 -0.041649 0.002296 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049625 22 O 0.002296 -0.041649 -0.049626 8.247641 -0.048661 23 O -0.041649 0.002296 -0.049625 -0.048661 8.247637 Mulliken charges: 1 1 C -0.113998 2 C -0.113996 3 C -0.147984 4 C -0.147984 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131866 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211413 16 C 0.129724 17 C 0.129724 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126467 22 O -0.508717 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C 0.017082 3 C -0.016118 4 C -0.016119 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508717 23 O -0.508716 APT charges: 1 1 C -0.035101 2 C -0.035100 3 C 0.049086 4 C 0.049083 5 H 0.011830 6 H 0.011830 7 H -0.043183 8 H -0.043182 9 C 0.091032 10 H -0.040329 11 H -0.042335 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.839484 16 C 0.434934 17 C 0.434932 18 H -0.079992 19 H -0.070860 20 H -0.070862 21 H -0.093062 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023270 3 C 0.005904 4 C 0.005901 9 C 0.008369 12 C 0.008369 15 C 0.666429 16 C 0.364074 17 C 0.364070 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= -0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7031 YYYY= -445.6097 ZZZZ= -349.6680 XXXY= 0.0001 XXXZ= -5.4137 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8158 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749065969684D+02 E-N=-2.515053732593D+03 KE= 4.960199782838D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8844 0.0003 0.0005 0.0007 8.7599 9.7030 Low frequencies --- 82.0114 179.8656 221.6564 Diagonal vibrational polarizability: 11.8387879 3.6652481 7.4612788 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 -- 82.0112 179.8609 221.6560 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1526 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 2 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 3 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 4 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 5 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 6 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 7 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 8 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 9 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 11 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 12 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 14 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 15 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 17 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 18 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 19 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 20 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 21 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 22 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 23 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 4 5 6 A A A Frequencies -- 223.0783 340.8100 349.4034 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9128 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 7 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 8 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 10 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 11 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 12 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 13 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 14 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 23 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3577 482.8097 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 2 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 7 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 8 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 9 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 10 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 11 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 12 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 13 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 14 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 17 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 23 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9129 Red. masses -- 5.7696 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 2 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 3 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 4 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 5 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 6 1 0.23 -0.22 0.10 0.38 -0.09 0.10 0.66 0.03 0.05 7 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 8 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.01 0.03 0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 10 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 11 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 13 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 14 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 17 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 20 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 0.05 0.03 21 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 22 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 23 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 744.3305 791.6762 812.5846 Red. masses -- 7.1274 2.1583 4.8431 Frc consts -- 2.3266 0.7970 1.8841 IR Inten -- 3.8477 4.4203 6.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 2 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 3 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 4 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 5 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 6 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 7 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 8 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 9 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 10 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 11 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 12 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 13 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 14 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 15 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 17 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 20 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 21 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 23 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7074 859.3928 865.8227 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1443 9.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 0.04 0.00 0.00 2 6 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.00 3 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 4 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 5 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 6 1 0.04 -0.02 -0.12 0.12 0.30 0.32 -0.19 0.03 0.01 7 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 8 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 -0.01 9 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 0.10 0.13 0.00 10 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 11 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 12 6 -0.02 0.09 0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 13 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 14 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 16 6 0.00 -0.06 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 17 6 0.00 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 18 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 0.02 -0.17 0.00 20 1 0.05 0.13 0.05 -0.15 0.23 -0.26 0.02 0.17 0.00 21 1 0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 22 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 23 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2196 959.8052 971.3692 Red. masses -- 2.3683 2.3705 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2329 0.0114 0.7731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 2 6 0.01 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 3 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 4 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 5 1 0.08 0.08 -0.05 0.00 0.04 0.17 0.69 0.04 0.00 6 1 -0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 7 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 8 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 9 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 10 1 0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 11 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 12 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 13 1 -0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 14 1 0.42 0.12 -0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 15 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.5425 999.6201 1003.2429 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1175 9.9730 3.6476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 2 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 3 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 4 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 5 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 6 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 7 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 8 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 10 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 11 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 12 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 13 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 14 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 17 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 18 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 19 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 20 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 21 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 22 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 23 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1035.0222 1050.6206 1055.8827 Red. masses -- 3.8594 2.7357 2.4471 Frc consts -- 2.4360 1.7791 1.6074 IR Inten -- 0.7102 7.1430 8.9856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 2 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 5 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 6 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 7 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 8 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 10 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 11 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 12 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 13 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 14 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 22 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 23 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.6988 1114.8393 1140.4482 Red. masses -- 6.9743 1.7387 2.7902 Frc consts -- 5.0510 1.2732 2.1382 IR Inten -- 18.0138 0.1834 165.7570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 3 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 5 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 6 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 7 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 8 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 0.23 0.00 0.19 9 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 10 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 11 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 12 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 13 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 14 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 15 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 19 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 22 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 23 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8558 1175.9751 1195.8848 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5712 14.4140 112.9445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 5 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 6 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 7 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 8 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 9 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 10 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 11 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 12 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 13 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 14 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 15 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 17 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 19 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 20 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 21 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 22 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 23 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 34 35 36 A A A Frequencies -- 1212.2292 1223.0179 1262.4158 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 6 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 7 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 8 1 0.21 0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 10 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 11 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 12 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 13 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 14 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 15 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 20 1 0.02 0.02 -0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 21 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 23 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8317 1284.1740 1326.5219 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 3 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 5 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 8 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 9 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 10 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 11 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 12 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 13 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 14 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2449 1357.9286 1359.2489 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5665 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 2 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 3 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 4 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 5 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 6 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 7 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 8 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 9 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 10 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.32 0.11 11 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 12 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 13 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 14 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 17 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 20 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 21 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 23 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1227 1377.1699 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 -0.01 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 4 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 5 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 8 1 0.01 -0.02 0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 9 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 10 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 11 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 12 6 0.02 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 13 1 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 14 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 17 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 20 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 23 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9338 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 4 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 5 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 6 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 7 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 8 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 10 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 11 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 13 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 14 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 19 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 20 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 22 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6856 1693.7261 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5878 1.2299 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 0.45 -0.05 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 0.41 7 1 0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 0.07 0.28 8 1 0.02 0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 9 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 -0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 11 1 -0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 0.01 12 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 -0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 14 1 -0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 0.01 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 18 1 0.00 0.00 -0.01 -0.16 0.00 0.69 -0.01 0.00 0.05 19 1 0.03 0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.01 20 1 0.03 -0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.01 21 1 0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0882 3042.4292 3046.0027 Red. masses -- 1.0618 1.0765 1.0773 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7862 1.1488 32.8063 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 10 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 11 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 12 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 13 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 14 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 15 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 20 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 21 1 -0.12 0.00 -0.92 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 8 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 -- 3055.9045 3061.7884 3075.8336 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9060 5.9611 6.1611 IR Inten -- 6.0231 102.5395 88.4859 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 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 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 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 8 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 9 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 10 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 11 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 12 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 13 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 14 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 18 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 19 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 20 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 21 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3093.4889 3098.4043 3099.9995 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4490 68.3979 10.5907 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 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 8 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 10 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 11 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 13 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 14 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3113.2469 3185.5574 3207.7034 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5167 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 6 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 7 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 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 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378881552.736481703.80694 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.43 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150375D-76 -76.822825 -176.891091 Total V=0 0.147909D+16 15.169994 34.930202 Vib (Bot) 0.372538D-90 -90.428829 -208.220073 Vib (Bot) 1 0.251037D+01 0.399738 0.920431 Vib (Bot) 2 0.111675D+01 0.047958 0.110426 Vib (Bot) 3 0.891769D+00 -0.049747 -0.114548 Vib (Bot) 4 0.885550D+00 -0.052787 -0.121546 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062568 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366429D+02 1.563990 3.601220 Vib (V=0) 1 0.305968D+01 0.485676 1.118311 Vib (V=0) 2 0.172358D+01 0.236431 0.544401 Vib (V=0) 3 0.152238D+01 0.182522 0.420272 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001644 -0.000043988 0.000021357 2 6 -0.000000543 0.000043983 0.000021115 3 6 -0.000001928 -0.000024321 -0.000058900 4 6 -0.000002144 0.000023499 -0.000058904 5 1 -0.000001222 0.000011269 0.000005484 6 1 -0.000001099 -0.000011067 0.000005447 7 1 -0.000002405 0.000015355 0.000005370 8 1 -0.000002333 -0.000015023 0.000005265 9 6 0.000011301 0.000032265 0.000011272 10 1 -0.000009550 -0.000003149 -0.000003547 11 1 -0.000002990 -0.000002626 0.000004413 12 6 0.000011263 -0.000032570 0.000010879 13 1 -0.000009924 0.000003323 -0.000003457 14 1 -0.000003023 0.000002793 0.000004710 15 6 0.000004139 -0.000000502 -0.000061324 16 6 0.000055585 -0.000080603 -0.000014186 17 6 0.000054909 0.000081335 -0.000014158 18 1 -0.000015663 -0.000000092 0.000024624 19 1 0.000008413 -0.000006949 0.000004918 20 1 0.000008490 0.000006663 0.000004995 21 1 -0.000010040 0.000000154 -0.000002463 22 8 -0.000045037 0.000012363 0.000043294 23 8 -0.000044554 -0.000012112 0.000043794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081335 RMS 0.000026747 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 --- 0.00123 0.00295 0.00391 0.00797 0.01019 Eigenvalues --- 0.01880 0.02230 0.03834 0.04277 0.04278 Eigenvalues --- 0.04552 0.04725 0.04774 0.04973 0.05022 Eigenvalues --- 0.05032 0.05651 0.05694 0.05919 0.06294 Eigenvalues --- 0.07074 0.07818 0.07977 0.09271 0.10232 Eigenvalues --- 0.10604 0.12730 0.12997 0.14048 0.14598 Eigenvalues --- 0.15746 0.15760 0.16690 0.17478 0.19764 Eigenvalues --- 0.21859 0.24203 0.26054 0.28624 0.35654 Eigenvalues --- 0.36953 0.37931 0.42988 0.50232 0.50513 Eigenvalues --- 0.53773 0.54308 0.59587 0.61066 0.64001 Eigenvalues --- 0.71288 0.74300 0.75852 0.77882 0.81526 Eigenvalues --- 0.83230 0.85603 0.88866 0.90139 0.91600 Eigenvalues --- 0.91818 0.94942 1.43322 Angle between quadratic step and forces= 74.18 degrees. Linear search not attempted -- first point. TrRot= 0.000038 0.000001 0.000047 0.000000 0.000017 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.19472 0.00000 0.00000 0.00013 0.00022 1.19493 Y1 1.26488 -0.00004 0.00000 -0.00002 -0.00001 1.26487 Z1 2.79663 0.00002 0.00000 -0.00002 0.00001 2.79664 X2 1.19472 0.00000 0.00000 0.00013 0.00021 1.19494 Y2 -1.26498 0.00004 0.00000 0.00004 0.00004 -1.26495 Z2 2.79659 0.00002 0.00000 -0.00002 0.00001 2.79660 X3 1.38211 0.00000 0.00000 0.00008 0.00012 1.38223 Y3 -2.44636 -0.00002 0.00000 0.00003 0.00003 -2.44632 Z3 0.20378 -0.00006 0.00000 -0.00018 -0.00015 0.20363 X4 1.38209 0.00000 0.00000 0.00009 0.00013 1.38222 Y4 2.44635 0.00002 0.00000 -0.00003 -0.00003 2.44633 Z4 0.20387 -0.00006 0.00000 -0.00019 -0.00016 0.20370 X5 1.07058 0.00000 0.00000 0.00012 0.00023 1.07082 Y5 2.41454 0.00001 0.00000 0.00016 0.00016 2.41470 Z5 4.49358 0.00001 0.00000 -0.00011 -0.00008 4.49350 X6 1.07060 0.00000 0.00000 0.00012 0.00023 1.07083 Y6 -2.41470 -0.00001 0.00000 -0.00013 -0.00013 -2.41483 Z6 4.49349 0.00001 0.00000 -0.00010 -0.00007 4.49342 X7 1.34657 0.00000 0.00000 -0.00011 -0.00006 1.34651 Y7 -4.51230 0.00002 0.00000 0.00009 0.00009 -4.51221 Z7 0.26827 0.00001 0.00000 -0.00009 -0.00007 0.26820 X8 1.34652 0.00000 0.00000 -0.00008 -0.00003 1.34649 Y8 4.51229 -0.00002 0.00000 -0.00008 -0.00008 4.51221 Z8 0.26843 0.00001 0.00000 -0.00011 -0.00009 0.26834 X9 3.84440 0.00001 0.00000 0.00013 0.00015 3.84455 Y9 1.47022 0.00003 0.00000 0.00005 0.00006 1.47027 Z9 -1.07845 0.00001 0.00000 -0.00005 -0.00006 -1.07851 X10 5.48306 -0.00001 0.00000 0.00005 0.00009 5.48314 Y10 2.21050 0.00000 0.00000 0.00006 0.00006 2.21056 Z10 -0.05775 0.00000 0.00000 0.00000 -0.00004 -0.05779 X11 3.95834 0.00000 0.00000 0.00016 0.00015 3.95849 Y11 2.20827 0.00000 0.00000 -0.00004 -0.00004 2.20824 Z11 -3.01320 0.00000 0.00000 -0.00006 -0.00008 -3.01329 X12 3.84441 0.00001 0.00000 0.00013 0.00015 3.84455 Y12 -1.47015 -0.00003 0.00000 -0.00007 -0.00007 -1.47022 Z12 -1.07851 0.00001 0.00000 -0.00003 -0.00005 -1.07856 X13 5.48308 -0.00001 0.00000 0.00003 0.00007 5.48315 Y13 -2.21047 0.00000 0.00000 -0.00007 -0.00007 -2.21054 Z13 -0.05787 0.00000 0.00000 0.00005 0.00000 -0.05786 X14 3.95833 0.00000 0.00000 0.00018 0.00017 3.95850 Y14 -2.20813 0.00000 0.00000 0.00000 0.00000 -2.20813 Z14 -3.01330 0.00000 0.00000 -0.00004 -0.00006 -3.01335 X15 -4.43056 0.00000 0.00000 -0.00042 -0.00037 -4.43093 Y15 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Z15 0.53432 -0.00006 0.00000 -0.00027 -0.00015 0.53417 X16 -0.83226 0.00006 0.00000 0.00009 0.00010 -0.83216 Y16 1.46815 -0.00008 0.00000 -0.00019 -0.00019 1.46795 Z16 -1.44286 -0.00001 0.00000 0.00009 0.00015 -1.44271 X17 -0.83226 0.00005 0.00000 0.00009 0.00010 -0.83216 Y17 -1.46812 0.00008 0.00000 0.00021 0.00021 -1.46791 Z17 -1.44289 -0.00001 0.00000 0.00007 0.00014 -1.44276 X18 -6.43446 -0.00002 0.00000 -0.00034 -0.00031 -6.43477 Y18 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 Z18 0.00522 0.00002 0.00000 -0.00076 -0.00060 0.00462 X19 -0.66003 0.00001 0.00000 -0.00009 -0.00011 -0.66015 Y19 2.24466 -0.00001 0.00000 -0.00024 -0.00024 2.24442 Z19 -3.35735 0.00000 0.00000 0.00007 0.00013 -3.35722 X20 -0.66007 0.00001 0.00000 -0.00005 -0.00007 -0.66014 Y20 -2.24459 0.00001 0.00000 0.00027 0.00027 -2.24432 Z20 -3.35740 0.00000 0.00000 0.00005 0.00011 -3.35729 X21 -4.23904 -0.00001 0.00000 -0.00143 -0.00135 -4.24038 Y21 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 Z21 2.60369 0.00000 0.00000 -0.00015 -0.00003 2.60366 X22 -3.26296 -0.00005 0.00000 0.00006 0.00009 -3.26288 Y22 -2.16152 0.00001 0.00000 0.00001 0.00001 -2.16151 Z22 -0.51441 0.00004 0.00000 0.00044 0.00054 -0.51387 X23 -3.26299 -0.00004 0.00000 0.00007 0.00010 -3.26288 Y23 2.16152 -0.00001 0.00000 -0.00001 0.00000 2.16151 Z23 -0.51442 0.00004 0.00000 0.00051 0.00062 -0.51380 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-6.025881D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 23 15:28:51 2016.