Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81145/Gau-16264.inp" -scrdir="/home/scan-user-1/run/81145/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16265. 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 22-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5470315.cx1b/rwf --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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; ------------------------------------- 1,5-hexadiene frequency anti 6-31G(d) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99913 -0.20319 0.15034 H 3.03679 -1.28943 0.20969 H 3.92247 0.32634 0.37007 C 1.87943 0.4411 -0.18048 H 1.89022 1.532 -0.22544 C 0.56027 -0.21202 -0.49022 H 0.24349 0.05369 -1.50924 H 0.67353 -1.30394 -0.47045 C -0.56026 0.212 0.49021 H -0.67352 1.30393 0.47045 H -0.24349 -0.05371 1.50923 C -1.87943 -0.44111 0.18046 H -1.89024 -1.532 0.22547 C -2.99913 0.2032 -0.15034 H -3.03678 1.28945 -0.20971 H -3.92251 -0.32632 -0.36991 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 2.999126 -0.203186 0.150341 2 1 0 3.036790 -1.289433 0.209691 3 1 0 3.922468 0.326342 0.370073 4 6 0 1.879428 0.441104 -0.180476 5 1 0 1.890218 1.531998 -0.225444 6 6 0 0.560266 -0.212016 -0.490221 7 1 0 0.243494 0.053691 -1.509239 8 1 0 0.673533 -1.303937 -0.470453 9 6 0 -0.560260 0.212003 0.490213 10 1 0 -0.673520 1.303925 0.470451 11 1 0 -0.243490 -0.053710 1.509230 12 6 0 -1.879426 -0.441105 0.180458 13 1 0 -1.890237 -1.531997 0.225470 14 6 0 -2.999128 0.203199 -0.150342 15 1 0 -3.036780 1.289445 -0.209710 16 1 0 -3.922514 -0.326319 -0.369911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.086850 1.849561 0.000000 4 C 1.333519 2.118130 2.119030 0.000000 5 H 2.093264 3.076433 2.436860 1.091874 0.000000 6 C 2.521594 2.789960 3.512028 1.504226 2.209177 7 H 3.227026 3.544179 4.140169 2.142891 2.558363 8 H 2.646776 2.459225 3.730934 2.140896 3.095623 9 C 3.599600 3.907911 4.485795 2.540549 2.873916 10 H 3.982736 4.534303 4.699878 2.772311 2.666278 11 H 3.519017 3.738456 4.335588 2.758030 3.174315 12 C 4.884443 4.988957 5.855502 3.877828 4.274121 13 H 5.067273 4.933019 6.104250 4.274142 4.887047 14 C 6.019519 6.228152 6.942225 4.884446 5.067253 15 H 6.228141 6.611714 7.049457 4.988952 4.932990 16 H 6.942256 7.049499 7.906787 5.855541 6.104266 6 7 8 9 10 6 C 0.000000 7 H 1.099701 0.000000 8 H 1.097958 1.762715 0.000000 9 C 1.548103 2.160762 2.177889 0.000000 10 H 2.177888 2.514592 3.082336 1.097958 0.000000 11 H 2.160761 3.059386 2.514586 1.099701 1.762714 12 C 2.540549 2.758023 2.772321 1.504226 2.140896 13 H 2.873940 3.174339 2.666315 2.209177 3.095621 14 C 3.599612 3.519027 3.982759 2.521600 2.646778 15 H 3.907917 3.738457 4.534318 2.789969 2.459233 16 H 4.485851 4.335677 4.699946 3.512030 3.730934 11 12 13 14 15 11 H 0.000000 12 C 2.142894 0.000000 13 H 2.558349 1.091874 0.000000 14 C 3.227030 1.333525 2.093270 0.000000 15 H 3.544191 2.118137 3.076439 1.088519 0.000000 16 H 4.140133 2.119031 2.436860 1.086849 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.999126 -0.203186 -0.150341 2 1 0 -3.036790 -1.289433 -0.209691 3 1 0 -3.922468 0.326342 -0.370073 4 6 0 -1.879428 0.441104 0.180476 5 1 0 -1.890218 1.531998 0.225444 6 6 0 -0.560266 -0.212016 0.490221 7 1 0 -0.243494 0.053691 1.509239 8 1 0 -0.673533 -1.303937 0.470453 9 6 0 0.560260 0.212003 -0.490213 10 1 0 0.673520 1.303925 -0.470451 11 1 0 0.243490 -0.053710 -1.509230 12 6 0 1.879426 -0.441105 -0.180458 13 1 0 1.890237 -1.531997 -0.225470 14 6 0 2.999128 0.203199 0.150342 15 1 0 3.036780 1.289445 0.209710 16 1 0 3.922514 -0.326319 0.369911 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2761875 1.3347997 1.3143833 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860515104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.611710346 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47486 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10997 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20591 0.24364 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37743 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53184 0.54844 0.58048 0.60560 0.60757 Alpha virt. eigenvalues -- 0.65081 0.66975 0.67849 0.68781 0.70382 Alpha virt. eigenvalues -- 0.74650 0.76288 0.79367 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90044 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96570 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17500 1.18916 1.30460 1.30961 1.33670 Alpha virt. eigenvalues -- 1.37830 1.47345 1.48765 1.60929 1.62167 Alpha virt. eigenvalues -- 1.67715 1.71132 1.75445 1.85538 1.90209 Alpha virt. eigenvalues -- 1.91170 1.94122 1.98935 1.99920 2.01711 Alpha virt. eigenvalues -- 2.08911 2.13625 2.20151 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34888 2.35741 2.41824 2.46356 2.51938 Alpha virt. eigenvalues -- 2.59878 2.61725 2.78455 2.78806 2.85130 Alpha virt. eigenvalues -- 2.93622 4.10562 4.12832 4.18610 4.32155 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007058 0.368713 0.365380 0.684989 -0.047486 -0.032339 2 H 0.368713 0.574903 -0.043779 -0.035266 0.006119 -0.012413 3 H 0.365380 -0.043779 0.568432 -0.024700 -0.008197 0.004903 4 C 0.684989 -0.035266 -0.024700 4.770396 0.367100 0.388353 5 H -0.047486 0.006119 -0.008197 0.367100 0.610143 -0.056903 6 C -0.032339 -0.012413 0.004903 0.388353 -0.056903 5.054553 7 H 0.000816 0.000154 -0.000207 -0.032383 -0.001953 0.363108 8 H -0.006775 0.007094 0.000054 -0.037952 0.005401 0.367802 9 C -0.001596 0.000191 -0.000103 -0.041041 -0.002106 0.351918 10 H 0.000083 0.000020 0.000005 -0.002065 0.004042 -0.038444 11 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044002 12 C -0.000045 -0.000008 0.000002 0.003960 0.000030 -0.041042 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002106 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001596 0.000083 0.001651 -0.000045 2 H 0.000154 0.007094 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032383 -0.037952 -0.041041 -0.002065 0.000502 0.003960 5 H -0.001953 0.005401 -0.002106 0.004042 -0.000168 0.000030 6 C 0.363108 0.367802 0.351918 -0.038444 -0.044002 -0.041042 7 H 0.596251 -0.035491 -0.044002 -0.004590 0.006300 0.000502 8 H -0.035491 0.597698 -0.038444 0.005350 -0.004590 -0.002065 9 C -0.044002 -0.038444 5.054550 0.367803 0.363109 0.388354 10 H -0.004590 0.005350 0.367803 0.597698 -0.035491 -0.037952 11 H 0.006300 -0.004590 0.363109 -0.035491 0.596247 -0.032381 12 C 0.000502 -0.002065 0.388354 -0.037952 -0.032381 4.770400 13 H -0.000168 0.004041 -0.056903 0.005401 -0.001953 0.367100 14 C 0.001651 0.000082 -0.032339 -0.006775 0.000816 0.684986 15 H 0.000066 0.000020 -0.012412 0.007094 0.000154 -0.035266 16 H -0.000051 0.000005 0.004903 0.000054 -0.000207 -0.024700 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002106 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004041 0.000082 0.000020 0.000005 9 C -0.056903 -0.032339 -0.012412 0.004903 10 H 0.005401 -0.006775 0.007094 0.000054 11 H -0.001953 0.000816 0.000154 -0.000207 12 C 0.367100 0.684986 -0.035266 -0.024700 13 H 0.610141 -0.047485 0.006119 -0.008197 14 C -0.047485 5.007060 0.368713 0.365380 15 H 0.006119 0.368713 0.574901 -0.043778 16 H -0.008197 0.365380 -0.043778 0.568431 Mulliken charges: 1 1 C -0.340448 2 H 0.134205 3 H 0.138260 4 C -0.041875 5 H 0.123973 6 C -0.301882 7 H 0.149996 8 H 0.137768 9 C -0.301883 10 H 0.137768 11 H 0.149998 12 C -0.041876 13 H 0.123974 14 C -0.340448 15 H 0.134206 16 H 0.138261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067982 4 C 0.082098 6 C -0.014118 9 C -0.014116 12 C 0.082098 14 C -0.067980 APT charges: 1 1 C -0.106840 2 H 0.017931 3 H 0.013845 4 C 0.069921 5 H -0.013613 6 C 0.103703 7 H -0.043777 8 H -0.041174 9 C 0.103708 10 H -0.041174 11 H -0.043775 12 C 0.069921 13 H -0.013613 14 C -0.106839 15 H 0.017932 16 H 0.013845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075064 4 C 0.056308 6 C 0.018752 9 C 0.018759 12 C 0.056308 14 C -0.075063 Electronic spatial extent (au): = 926.2550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3807 YY= -35.8020 ZZ= -40.5347 XY= -0.1558 XZ= 1.1415 YZ= 0.4379 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4371 ZZ= -2.2956 XY= -0.1558 XZ= 1.1415 YZ= 0.4379 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 0.0000 ZZZ= -0.0002 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0019 XZZ= -0.0004 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4503 YYYY= -100.4538 ZZZZ= -83.7549 XXXY= -8.2773 XXXZ= 27.2913 YYYX= 1.1999 YYYZ= 0.9506 ZZZX= -0.3420 ZZZY= 0.9014 XXYY= -187.1091 XXZZ= -215.9064 YYZZ= -33.4088 XXYZ= 0.1984 YYXZ= 0.4411 ZZXY= -0.0975 N-N= 2.114860515104D+02 E-N=-9.649386235807D+02 KE= 2.322229886983D+02 Exact polarizability: 93.190 7.742 58.617 10.106 2.601 38.075 Approx polarizability: 117.307 18.335 87.034 17.276 6.648 54.748 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 --- -9.2018 -0.0006 -0.0005 -0.0005 3.4135 13.2274 Low frequencies --- 74.4382 81.0434 121.4893 Diagonal vibrational polarizability: 1.5812630 0.9487628 3.7885502 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 -- 74.4382 81.0434 121.4821 Red. masses -- 2.7389 2.6588 2.4737 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1170 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 0.13 -0.01 -0.10 2 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 0.23 -0.01 -0.27 3 1 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 4 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.03 0.13 5 1 0.07 0.01 -0.31 0.19 -0.01 0.18 -0.06 0.02 0.29 6 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 7 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 0.19 0.25 0.02 8 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 9 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 10 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 -0.06 -0.08 -0.29 11 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 -0.19 -0.25 -0.02 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.03 -0.13 13 1 0.07 0.01 -0.31 0.19 -0.01 0.18 0.06 -0.02 -0.29 14 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 -0.13 0.01 0.10 15 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 -0.23 0.01 0.27 16 1 -0.07 -0.03 0.26 0.02 0.32 0.11 -0.11 0.06 0.13 4 5 6 A A A Frequencies -- 220.6781 348.8393 394.5219 Red. masses -- 1.7639 2.4936 1.9817 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.16 0.00 0.02 0.08 -0.05 0.03 2 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 3 1 -0.08 -0.12 0.26 0.21 0.00 -0.18 -0.08 -0.30 0.12 4 6 -0.04 0.01 0.10 0.17 -0.01 -0.04 -0.02 0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 0.14 0.10 6 6 0.02 0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 -0.07 7 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 8 1 0.03 0.04 -0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 9 6 0.02 0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 0.07 10 1 0.03 0.04 -0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 11 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 12 6 -0.04 0.01 0.10 -0.17 0.01 0.04 0.02 -0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 -0.14 -0.10 14 6 0.01 -0.05 0.03 -0.16 0.00 -0.02 -0.08 0.05 -0.03 15 1 0.17 -0.03 -0.27 -0.11 0.01 -0.28 -0.38 0.06 0.01 16 1 -0.08 -0.12 0.26 -0.21 0.00 0.18 0.08 0.30 -0.12 7 8 9 A A A Frequencies -- 462.2633 625.7109 669.5368 Red. masses -- 1.9605 1.5558 1.4846 Frc consts -- 0.2468 0.3589 0.3921 IR Inten -- 2.8978 0.0000 20.0040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 2 1 -0.33 0.04 -0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 3 1 0.00 0.26 0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 4 6 0.00 -0.13 0.00 0.08 -0.03 -0.11 0.04 0.02 -0.12 5 1 -0.04 -0.13 0.09 0.03 -0.05 0.23 -0.01 0.00 0.21 6 6 0.10 0.06 0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 7 1 0.06 0.28 -0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 8 1 0.30 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 9 6 0.10 0.06 0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 10 1 0.30 0.04 0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.19 11 1 0.06 0.28 -0.03 0.09 -0.19 0.05 -0.18 0.13 0.05 12 6 0.00 -0.13 0.00 -0.08 0.03 0.11 0.04 0.02 -0.12 13 1 -0.04 -0.13 0.09 -0.03 0.05 -0.23 -0.01 0.00 0.21 14 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 15 1 -0.33 0.04 -0.18 -0.06 -0.03 0.31 0.14 0.02 -0.28 16 1 0.00 0.26 0.11 0.05 -0.05 -0.49 -0.13 -0.05 0.47 10 11 12 A A A Frequencies -- 788.3856 938.1301 938.4751 Red. masses -- 1.2171 2.0035 1.3481 Frc consts -- 0.4457 1.0389 0.6995 IR Inten -- 4.0248 11.9335 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.03 0.03 -0.01 -0.02 0.11 2 1 0.10 0.01 0.05 0.32 0.02 -0.16 0.02 0.01 -0.46 3 1 0.00 -0.06 -0.10 -0.24 -0.33 -0.30 0.20 0.12 -0.46 4 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.02 5 1 0.09 0.01 0.00 0.04 0.06 0.02 -0.05 -0.01 0.00 6 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 -0.01 0.03 -0.02 7 1 0.16 0.40 -0.23 0.15 -0.08 0.04 -0.02 0.00 -0.01 8 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 -0.05 0.03 -0.04 9 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 0.01 -0.03 0.02 10 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 0.05 -0.03 0.04 11 1 0.16 0.40 -0.23 0.15 -0.08 0.04 0.02 0.00 0.01 12 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.02 13 1 0.09 0.01 0.00 0.04 0.06 0.02 0.05 0.01 0.00 14 6 0.02 0.01 0.00 -0.11 0.03 0.03 0.01 0.02 -0.11 15 1 0.10 0.01 0.05 0.32 0.02 -0.16 -0.02 -0.01 0.46 16 1 0.00 -0.06 -0.10 -0.24 -0.33 -0.30 -0.20 -0.12 0.46 13 14 15 A A A Frequencies -- 939.9922 941.3835 1002.1658 Red. masses -- 1.4225 1.4205 1.8528 Frc consts -- 0.7405 0.7417 1.0964 IR Inten -- 61.7021 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 2 1 -0.03 -0.02 0.47 -0.38 -0.03 0.06 -0.02 0.00 0.24 3 1 -0.22 -0.14 0.43 0.21 0.31 0.18 0.14 0.08 -0.15 4 6 -0.03 0.02 0.03 0.02 -0.02 0.03 0.02 -0.05 0.06 5 1 0.02 0.02 -0.01 -0.23 -0.02 -0.07 0.14 -0.05 0.20 6 6 0.04 -0.02 0.01 0.00 0.10 -0.04 -0.15 -0.02 -0.08 7 1 0.07 -0.02 0.00 0.04 -0.11 0.00 -0.38 0.31 -0.09 8 1 0.06 -0.02 0.02 -0.19 0.12 -0.18 -0.03 -0.04 0.22 9 6 0.04 -0.02 0.01 0.00 -0.10 0.04 0.15 0.02 0.08 10 1 0.06 -0.02 0.02 0.19 -0.12 0.18 0.03 0.04 -0.22 11 1 0.07 -0.02 0.00 -0.04 0.11 0.00 0.38 -0.31 0.09 12 6 -0.03 0.02 0.03 -0.02 0.02 -0.03 -0.02 0.05 -0.06 13 1 0.02 0.02 -0.01 0.23 0.02 0.07 -0.14 0.05 -0.20 14 6 -0.01 0.02 -0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 15 1 -0.03 -0.02 0.47 0.38 0.03 -0.06 0.02 0.00 -0.24 16 1 -0.22 -0.14 0.42 -0.21 -0.31 -0.18 -0.14 -0.08 0.15 16 17 18 A A A Frequencies -- 1033.8175 1035.8692 1042.6062 Red. masses -- 2.5032 1.0876 1.3182 Frc consts -- 1.5763 0.6876 0.8443 IR Inten -- 0.0000 19.7205 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 2 1 -0.02 0.00 -0.27 0.02 0.01 -0.34 -0.10 -0.02 0.27 3 1 0.03 0.09 0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 4 6 0.02 -0.01 -0.02 -0.02 0.01 0.05 0.02 0.01 -0.09 5 1 0.04 0.00 -0.22 0.05 0.04 -0.54 -0.20 -0.02 0.55 6 6 -0.15 -0.07 0.20 0.01 0.00 0.01 0.00 -0.01 0.07 7 1 -0.15 -0.17 0.23 0.11 -0.05 -0.01 0.03 -0.09 0.08 8 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 0.00 -0.06 9 6 0.15 0.07 -0.20 0.01 0.00 0.01 0.00 0.01 -0.07 10 1 0.35 0.04 -0.11 -0.08 0.01 0.03 0.05 0.00 0.06 11 1 0.15 0.17 -0.23 0.11 -0.05 -0.01 -0.03 0.09 -0.08 12 6 -0.02 0.01 0.02 -0.02 0.01 0.05 -0.02 -0.01 0.09 13 1 -0.04 0.00 0.22 0.05 0.04 -0.54 0.20 0.02 -0.55 14 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 15 1 0.02 0.00 0.27 0.02 0.01 -0.34 0.10 0.02 -0.27 16 1 -0.03 -0.09 -0.26 -0.03 0.03 0.24 -0.05 -0.02 0.18 19 20 21 A A A Frequencies -- 1068.1103 1203.2391 1250.6452 Red. masses -- 1.3464 2.0968 1.4150 Frc consts -- 0.9050 1.7886 1.3040 IR Inten -- 9.5941 0.0000 0.5902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 0.01 -0.04 0.03 -0.01 2 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 4 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 5 1 0.40 -0.07 -0.09 -0.29 0.13 -0.06 0.07 -0.08 0.06 6 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 7 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 8 1 0.27 0.01 -0.13 0.24 -0.17 0.25 -0.42 0.11 -0.03 9 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 10 1 0.27 0.01 -0.13 -0.24 0.17 -0.25 -0.42 0.11 -0.03 11 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 0.45 -0.11 -0.08 12 6 0.02 -0.07 0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 13 1 0.40 -0.07 -0.09 0.29 -0.13 0.07 0.07 -0.08 0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 15 1 0.29 0.04 -0.01 0.26 0.03 0.07 0.14 0.02 0.02 16 1 -0.13 -0.17 0.00 -0.18 -0.21 -0.06 -0.13 -0.14 0.00 22 23 24 A A A Frequencies -- 1289.1626 1323.3178 1338.6613 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1434 1.3308 IR Inten -- 6.4488 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.01 0.07 0.01 2 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 3 1 0.06 0.08 0.07 -0.04 -0.06 -0.01 -0.03 -0.02 -0.01 4 6 -0.02 0.03 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.00 5 1 0.18 0.03 0.07 0.26 0.01 0.10 -0.53 -0.07 -0.13 6 6 -0.08 -0.01 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 7 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 0.18 0.04 -0.10 8 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 -0.23 -0.02 0.14 9 6 -0.08 -0.01 0.04 0.03 0.02 0.03 0.01 0.04 0.02 10 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 0.23 0.02 -0.14 11 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 -0.18 -0.04 0.10 12 6 -0.02 0.03 -0.03 -0.02 -0.01 0.01 -0.02 0.06 0.00 13 1 0.18 0.03 0.07 -0.26 -0.01 -0.10 0.53 0.07 0.13 14 6 0.01 -0.03 0.00 0.02 0.03 0.01 -0.01 -0.07 -0.01 15 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 -0.25 -0.06 -0.07 16 1 0.06 0.08 0.07 0.04 0.06 0.01 0.03 0.02 0.01 25 26 27 A A A Frequencies -- 1342.6011 1384.5040 1473.7732 Red. masses -- 1.2415 1.4048 1.1814 Frc consts -- 1.3185 1.5865 1.5119 IR Inten -- 1.3930 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 2 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.39 -0.03 0.11 3 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.40 0.08 4 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 5 1 0.55 0.06 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 6 6 0.03 0.02 -0.01 -0.12 0.03 0.02 0.03 0.01 -0.01 7 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 -0.17 0.05 8 1 -0.21 0.05 0.03 0.45 -0.02 -0.22 -0.09 0.01 0.19 9 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 -0.03 -0.01 0.01 10 1 -0.21 0.05 0.03 -0.45 0.02 0.22 0.09 -0.01 -0.19 11 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 0.17 -0.05 12 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 13 1 0.55 0.06 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 14 6 -0.03 -0.07 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 15 1 -0.30 -0.06 -0.08 -0.14 -0.01 -0.01 -0.39 0.03 -0.11 16 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 -0.22 -0.40 -0.08 28 29 30 A A A Frequencies -- 1476.1991 1509.2306 1523.6692 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5182 1.4902 1.5142 IR Inten -- 1.5099 0.0000 5.6273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.41 0.03 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 3 1 -0.23 -0.42 -0.08 0.07 0.12 0.03 0.04 0.08 0.02 4 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 6 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 7 1 -0.01 0.11 -0.04 -0.02 0.47 -0.09 0.00 0.48 -0.10 8 1 0.08 -0.02 -0.11 -0.20 0.01 -0.44 -0.16 0.00 -0.46 9 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 10 1 0.08 -0.02 -0.11 0.20 -0.01 0.44 -0.16 0.00 -0.46 11 1 -0.01 0.11 -0.04 0.02 -0.47 0.09 0.00 0.48 -0.10 12 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 14 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 16 1 -0.23 -0.42 -0.08 -0.07 -0.12 -0.03 0.04 0.08 0.02 31 32 33 A A A Frequencies -- 1731.0526 1734.2930 3021.9452 Red. masses -- 4.4514 4.5012 1.0618 Frc consts -- 7.8591 7.9766 5.7132 IR Inten -- 0.0002 18.1318 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 2 1 -0.31 0.17 -0.07 0.30 -0.17 0.07 0.00 0.01 0.00 3 1 0.02 -0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 4 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 5 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 6 6 0.04 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 7 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 8 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 9 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 10 1 0.11 -0.02 0.02 0.13 -0.02 0.01 0.04 0.32 0.02 11 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 12 6 0.27 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 14 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.06 0.00 0.00 0.00 15 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 16 1 -0.02 0.33 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3031.5474 3060.3625 3080.3178 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7465 6.0609 6.1639 IR Inten -- 53.5726 0.0000 35.7530 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 6 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 7 1 0.17 0.15 0.55 -0.09 -0.07 -0.29 0.11 0.08 0.35 8 1 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 10 1 -0.04 -0.38 -0.02 0.06 0.63 0.01 0.06 0.58 0.01 11 1 0.17 0.15 0.55 0.09 0.07 0.29 0.11 0.08 0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3135.7857 3136.8798 3155.4052 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2769 6.2811 6.2548 IR Inten -- 0.0000 56.2011 14.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 2 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 -0.56 -0.03 3 1 0.14 -0.09 0.03 0.14 -0.08 0.03 -0.34 0.21 -0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 5 1 -0.01 0.68 0.03 -0.01 0.67 0.03 0.00 0.16 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.03 0.02 0.01 0.05 0.01 0.00 0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 0.01 0.00 0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.01 -0.67 -0.03 -0.01 0.67 0.03 0.00 0.16 0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 -0.55 -0.03 16 1 -0.14 0.09 -0.03 0.14 -0.08 0.03 -0.34 0.21 -0.08 40 41 42 A A A Frequencies -- 3155.6627 3233.7980 3233.8259 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2574 6.8730 6.8732 IR Inten -- 0.0006 0.5389 44.9435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.03 0.05 -0.01 2 1 0.01 0.55 0.03 0.02 0.47 0.03 -0.02 -0.38 -0.02 3 1 0.34 -0.20 0.08 -0.52 0.30 -0.12 0.42 -0.24 0.10 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 0.01 0.00 -0.07 0.00 0.00 -0.08 0.00 14 6 0.04 0.03 0.01 -0.03 0.05 -0.01 -0.04 0.06 -0.01 15 1 -0.01 -0.55 -0.03 -0.02 -0.38 -0.02 -0.02 -0.47 -0.03 16 1 -0.34 0.21 -0.08 0.42 -0.24 0.10 0.52 -0.30 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.882311352.068921373.07075 X 0.99998 0.00352 0.00545 Y -0.00346 0.99993 -0.01148 Z -0.00549 0.01146 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78113 0.06406 0.06308 Rotational constants (GHZ): 16.27619 1.33480 1.31438 Zero-point vibrational energy 374152.0 (Joules/Mol) 89.42447 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.10 116.60 174.79 317.51 501.90 (Kelvin) 567.63 665.09 900.26 963.31 1134.31 1349.76 1350.25 1352.44 1354.44 1441.89 1487.43 1490.38 1500.08 1536.77 1731.19 1799.40 1854.82 1903.96 1926.03 1931.70 1991.99 2120.43 2123.92 2171.44 2192.22 2490.60 2495.26 4347.90 4361.72 4403.17 4431.88 4511.69 4513.26 4539.92 4540.29 4652.71 4652.75 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110936 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.461858 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.459 83.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.943 Vibration 1 0.599 1.966 4.032 Vibration 2 0.600 1.962 3.865 Vibration 3 0.609 1.931 3.077 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.940267D-51 -51.026749 -117.493431 Total V=0 0.332481D+15 14.521766 33.437603 Vib (Bot) 0.198075D-63 -63.703169 -146.681968 Vib (Bot) 1 0.276894D+01 0.442314 1.018465 Vib (Bot) 2 0.254074D+01 0.404960 0.932455 Vib (Bot) 3 0.168162D+01 0.225728 0.519759 Vib (Bot) 4 0.896090D+00 -0.047648 -0.109714 Vib (Bot) 5 0.529294D+00 -0.276303 -0.636212 Vib (Bot) 6 0.453582D+00 -0.343344 -0.790579 Vib (Bot) 7 0.367257D+00 -0.435030 -1.001694 Vib (V=0) 0.700399D+02 1.845346 4.249065 Vib (V=0) 1 0.331372D+01 0.520316 1.198072 Vib (V=0) 2 0.308947D+01 0.489884 1.128000 Vib (V=0) 3 0.225438D+01 0.353027 0.812875 Vib (V=0) 4 0.152615D+01 0.183596 0.422746 Vib (V=0) 5 0.122812D+01 0.089239 0.205481 Vib (V=0) 6 0.117508D+01 0.070068 0.161339 Vib (V=0) 7 0.112039D+01 0.049367 0.113672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162414D+06 5.210623 11.997904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006793 -0.000000151 -0.000009013 2 1 -0.000003177 -0.000000179 0.000000485 3 1 -0.000000799 0.000002099 -0.000003750 4 6 0.000013541 0.000002494 0.000001364 5 1 0.000005092 -0.000002776 -0.000005256 6 6 -0.000001118 -0.000007032 -0.000004140 7 1 -0.000004552 -0.000004542 -0.000000381 8 1 -0.000006646 -0.000001284 0.000006507 9 6 0.000003073 0.000007856 -0.000001599 10 1 0.000006689 0.000001234 -0.000006641 11 1 0.000003209 0.000004030 0.000000378 12 6 -0.000019473 0.000000808 0.000002107 13 1 -0.000005492 0.000002951 0.000005297 14 6 0.000010945 -0.000003618 0.000018114 15 1 0.000003407 0.000000265 -0.000000780 16 1 0.000002093 -0.000002155 -0.000002690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019473 RMS 0.000006018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01451 0.02853 0.02993 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08860 0.11710 Eigenvalues --- 0.13024 0.14217 0.15230 0.17130 0.17255 Eigenvalues --- 0.20256 0.21388 0.24100 0.30963 0.43240 Eigenvalues --- 0.50993 0.58335 0.58600 0.69766 0.74511 Eigenvalues --- 0.81632 0.82357 0.84127 0.95196 0.96782 Eigenvalues --- 1.48135 1.48157 Angle between quadratic step and forces= 70.75 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000000 0.000008 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66753 -0.00001 0.00000 0.00000 0.00000 5.66752 Y1 -0.38397 0.00000 0.00000 -0.00001 0.00000 -0.38397 Z1 0.28410 -0.00001 0.00000 -0.00005 -0.00006 0.28404 X2 5.73870 0.00000 0.00000 -0.00006 -0.00006 5.73865 Y2 -2.43668 0.00000 0.00000 -0.00001 -0.00001 -2.43668 Z2 0.39626 0.00000 0.00000 -0.00012 -0.00013 0.39613 X3 7.41239 0.00000 0.00000 -0.00001 -0.00001 7.41238 Y3 0.61670 0.00000 0.00000 -0.00001 -0.00001 0.61669 Z3 0.69934 0.00000 0.00000 -0.00003 -0.00004 0.69930 X4 3.55160 0.00001 0.00000 0.00001 0.00001 3.55161 Y4 0.83357 0.00000 0.00000 0.00003 0.00004 0.83360 Z4 -0.34105 0.00000 0.00000 0.00005 0.00005 -0.34100 X5 3.57199 0.00001 0.00000 0.00007 0.00007 3.57206 Y5 2.89506 0.00000 0.00000 0.00003 0.00003 2.89509 Z5 -0.42603 -0.00001 0.00000 0.00009 0.00010 -0.42593 X6 1.05875 0.00000 0.00000 0.00000 -0.00001 1.05874 Y6 -0.40065 -0.00001 0.00000 -0.00001 -0.00001 -0.40066 Z6 -0.92638 0.00000 0.00000 0.00004 0.00004 -0.92634 X7 0.46014 0.00000 0.00000 -0.00003 -0.00004 0.46009 Y7 0.10146 0.00000 0.00000 -0.00011 -0.00011 0.10135 Z7 -2.85205 0.00000 0.00000 0.00002 0.00003 -2.85202 X8 1.27279 -0.00001 0.00000 -0.00005 -0.00006 1.27274 Y8 -2.46408 0.00000 0.00000 -0.00001 -0.00001 -2.46409 Z8 -0.88903 0.00001 0.00000 0.00018 0.00019 -0.88884 X9 -1.05874 0.00000 0.00000 -0.00001 -0.00001 -1.05875 Y9 0.40063 0.00001 0.00000 0.00004 0.00003 0.40066 Z9 0.92637 0.00000 0.00000 -0.00001 0.00000 0.92637 X10 -1.27277 0.00001 0.00000 0.00003 0.00002 -1.27274 Y10 2.46406 0.00000 0.00000 0.00003 0.00003 2.46409 Z10 0.88902 -0.00001 0.00000 -0.00016 -0.00015 0.88887 X11 -0.46013 0.00000 0.00000 0.00002 0.00003 -0.46010 Y11 -0.10150 0.00000 0.00000 0.00015 0.00015 -0.10135 Z11 2.85203 0.00000 0.00000 0.00001 0.00002 2.85205 X12 -3.55160 -0.00002 0.00000 -0.00002 -0.00002 -3.55162 Y12 -0.83357 0.00000 0.00000 -0.00003 -0.00003 -0.83360 Z12 0.34102 0.00000 0.00000 0.00000 0.00002 0.34104 X13 -3.57203 -0.00001 0.00000 -0.00004 -0.00004 -3.57207 Y13 -2.89505 0.00000 0.00000 -0.00003 -0.00003 -2.89509 Z13 0.42608 0.00001 0.00000 -0.00013 -0.00011 0.42596 X14 -5.66753 0.00001 0.00000 0.00000 0.00000 -5.66753 Y14 0.38399 0.00000 0.00000 -0.00002 -0.00002 0.38397 Z14 -0.28411 0.00002 0.00000 0.00007 0.00009 -0.28401 X15 -5.73868 0.00000 0.00000 0.00003 0.00003 -5.73865 Y15 2.43670 0.00000 0.00000 -0.00001 -0.00002 2.43668 Z15 -0.39629 0.00000 0.00000 0.00017 0.00019 -0.39610 X16 -7.41248 0.00000 0.00000 0.00009 0.00009 -7.41239 Y16 -0.61665 0.00000 0.00000 -0.00003 -0.00004 -0.61669 Z16 -0.69903 0.00000 0.00000 -0.00026 -0.00024 -0.69927 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.992139D-09 Optimization completed. -- Stationary point found. 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 5 minutes 2.7 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 13:44:30 2013.