Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51096/Gau-2436.inp -scrdir=/home/scan-user-1/run/51096/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 2437. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 8-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.379963.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=-5/1,2,3; 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; --------------- anti1 2 Ci freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99918 0.20317 0.15032 H 3.9224 -0.32654 0.3701 H 3.03687 1.28939 0.20996 C 1.87946 -0.44105 -0.18057 H 1.89033 -1.53193 -0.22553 C 0.5603 0.21214 -0.4901 H 0.67351 1.30407 -0.47004 H 0.2436 -0.05324 -1.50924 C -0.5603 -0.21215 0.4901 H -0.67352 -1.30408 0.47004 H -0.2436 0.05324 1.50924 C -1.87946 0.44105 0.18057 H -1.89032 1.53193 0.22553 C -2.99918 -0.20317 -0.15032 H -3.03688 -1.28939 -0.20996 H -3.9224 0.32655 -0.3701 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 2.999176 0.203172 0.150324 2 1 0 3.922398 -0.326540 0.370098 3 1 0 3.036869 1.289391 0.209956 4 6 0 1.879459 -0.441047 -0.180567 5 1 0 1.890333 -1.531934 -0.225534 6 6 0 0.560298 0.212139 -0.490102 7 1 0 0.673511 1.304069 -0.470037 8 1 0 0.243596 -0.053242 -1.509236 9 6 0 -0.560299 -0.212145 0.490103 10 1 0 -0.673515 -1.304075 0.470036 11 1 0 -0.243597 0.053235 1.509237 12 6 0 -1.879457 0.441047 0.180568 13 1 0 -1.890324 1.531934 0.225530 14 6 0 -2.999177 -0.203167 -0.150324 15 1 0 -3.036875 -1.289386 -0.209957 16 1 0 -3.922395 0.326550 -0.370104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849605 0.000000 4 C 1.333519 2.118949 2.118141 0.000000 5 H 2.093178 2.436604 3.076373 1.091868 0.000000 6 C 2.521577 3.511956 2.789974 1.504211 2.209249 7 H 2.646798 3.730949 2.459282 2.140919 3.095699 8 H 3.226935 4.140069 3.544102 2.142849 2.558547 9 C 3.599694 4.485762 3.908032 2.540593 2.873948 10 H 3.982797 4.699785 4.534386 2.772324 2.666281 11 H 3.519191 4.335595 3.738672 2.758101 3.174248 12 C 4.884522 5.855479 4.989069 3.877881 4.274212 13 H 5.067393 6.104307 4.933184 4.274206 4.887138 14 C 6.019613 6.942209 6.228273 4.884526 5.067404 15 H 6.228278 7.049469 6.611867 4.989076 4.933199 16 H 6.942205 7.906656 7.049460 5.855479 6.104316 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099710 1.762684 0.000000 9 C 1.548082 2.177857 2.160753 0.000000 10 H 2.177858 3.082309 2.514596 1.097967 0.000000 11 H 2.160753 2.514597 3.059391 1.099709 1.762685 12 C 2.540591 2.772317 2.758100 1.504211 2.140920 13 H 2.873941 2.666268 3.174242 2.209248 3.095699 14 C 3.599693 3.982790 3.519190 2.521578 2.646800 15 H 3.908032 4.534381 3.738672 2.789975 2.459284 16 H 4.485758 4.699775 4.335590 3.511956 3.730951 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558547 1.091867 0.000000 14 C 3.226934 1.333519 2.093179 0.000000 15 H 3.544102 2.118142 3.076374 1.088508 0.000000 16 H 4.140070 2.118949 2.436605 1.086846 1.849606 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 2.999176 0.203172 0.150324 2 1 0 3.922398 -0.326540 0.370098 3 1 0 3.036869 1.289391 0.209956 4 6 0 1.879459 -0.441047 -0.180567 5 1 0 1.890333 -1.531934 -0.225534 6 6 0 0.560298 0.212139 -0.490102 7 1 0 0.673511 1.304069 -0.470037 8 1 0 0.243596 -0.053242 -1.509236 9 6 0 -0.560299 -0.212145 0.490103 10 1 0 -0.673515 -1.304075 0.470036 11 1 0 -0.243597 0.053235 1.509237 12 6 0 -1.879457 0.441047 0.180568 13 1 0 -1.890324 1.531934 0.225530 14 6 0 -2.999177 -0.203167 -0.150324 15 1 0 -3.036875 -1.289386 -0.209957 16 1 0 -3.922395 0.326550 -0.370104 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772969 1.3347680 1.3143440 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4858994700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463155. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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. 14 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= 1.14D-14 1.36D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.365379 0.368717 0.684987 -0.047489 -0.032343 2 H 0.365379 0.568439 -0.043773 -0.024702 -0.008201 0.004904 3 H 0.368717 -0.043773 0.574892 -0.035268 0.006120 -0.012413 4 C 0.684987 -0.024702 -0.035268 4.770391 0.367101 0.388361 5 H -0.047489 -0.008201 0.006120 0.367101 0.610143 -0.056899 6 C -0.032343 0.004904 -0.012413 0.388361 -0.056899 5.054532 7 H -0.006775 0.000054 0.007093 -0.037947 0.005400 0.367802 8 H 0.000816 -0.000207 0.000154 -0.032391 -0.001951 0.363104 9 C -0.001595 -0.000103 0.000191 -0.041030 -0.002107 0.351929 10 H 0.000082 0.000005 0.000020 -0.002065 0.004042 -0.038447 11 H 0.001651 -0.000051 0.000066 0.000502 -0.000168 -0.044004 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 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 -0.006775 0.000816 -0.001595 0.000082 0.001651 -0.000045 2 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 3 H 0.007093 0.000154 0.000191 0.000020 0.000066 -0.000008 4 C -0.037947 -0.032391 -0.041030 -0.002065 0.000502 0.003959 5 H 0.005400 -0.001951 -0.002107 0.004042 -0.000168 0.000030 6 C 0.367802 0.363104 0.351929 -0.038447 -0.044004 -0.041030 7 H 0.597703 -0.035495 -0.038447 0.005350 -0.004591 -0.002065 8 H -0.035495 0.596271 -0.044004 -0.004591 0.006301 0.000502 9 C -0.038447 -0.044004 5.054532 0.367802 0.363104 0.388361 10 H 0.005350 -0.004591 0.367802 0.597703 -0.035495 -0.037947 11 H -0.004591 0.006301 0.363104 -0.035495 0.596271 -0.032391 12 C -0.002065 0.000502 0.388361 -0.037947 -0.032391 4.770392 13 H 0.004042 -0.000168 -0.056900 0.005400 -0.001951 0.367101 14 C 0.000082 0.001651 -0.032343 -0.006775 0.000816 0.684987 15 H 0.000020 0.000066 -0.012412 0.007093 0.000154 -0.035268 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 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 -0.002107 -0.001595 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001651 0.000066 -0.000051 9 C -0.056900 -0.032343 -0.012412 0.004904 10 H 0.005400 -0.006775 0.007093 0.000054 11 H -0.001951 0.000816 0.000154 -0.000207 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610143 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007050 0.368717 0.365379 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365379 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.138254 3 H 0.134209 4 C -0.041879 5 H 0.123972 6 C -0.301883 7 H 0.137768 8 H 0.149993 9 C -0.301882 10 H 0.137768 11 H 0.149993 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106842 2 H 0.013840 3 H 0.017947 4 C 0.069916 5 H -0.013614 6 C 0.103726 7 H -0.041179 8 H -0.043794 9 C 0.103726 10 H -0.041179 11 H -0.043794 12 C 0.069916 13 H -0.013614 14 C -0.106842 15 H 0.017947 16 H 0.013840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075056 2 H 0.000000 3 H 0.000000 4 C 0.056302 5 H 0.000000 6 C 0.018753 7 H 0.000000 8 H 0.000000 9 C 0.018753 10 H 0.000000 11 H 0.000000 12 C 0.056302 13 H 0.000000 14 C -0.075056 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5352 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= -8.2917 XXXZ= 27.3129 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1082 XXZZ= -215.9069 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114858994700D+02 E-N=-9.649383748976D+02 KE= 2.322230914445D+02 Exact polarizability: 93.187 7.739 58.616 10.108 2.603 38.076 Approx polarizability: 117.304 18.329 87.031 17.278 6.650 54.751 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 --- -9.4837 0.0002 0.0008 0.0010 3.7424 13.0135 Low frequencies --- 74.2857 81.0003 121.4172 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 -- 74.2857 81.0003 121.4105 Red. masses -- 2.7379 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 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 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 3 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 0.23 -0.01 -0.27 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 0.17 -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 0.04 0.01 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 8 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 0.19 0.25 0.02 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 0.17 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 -- 220.6668 348.8476 394.4863 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 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 -0.08 -0.12 0.26 0.21 0.01 -0.18 -0.08 -0.30 0.12 3 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 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 0.03 0.04 -0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 8 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 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 -0.01 0.18 0.08 0.30 -0.12 7 8 9 A A A Frequencies -- 462.2718 625.6951 669.5179 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0042 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 0.00 0.26 0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 3 1 -0.33 0.04 -0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 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 0.30 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 8 1 0.06 0.28 -0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 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 -- 788.3942 938.1537 938.4379 Red. masses -- 1.2171 1.9927 1.3477 Frc consts -- 0.4457 1.0333 0.6993 IR Inten -- 4.0246 12.7282 0.0000 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 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 0.20 0.11 -0.46 3 1 0.10 0.01 0.05 0.32 0.02 -0.17 0.03 0.01 -0.46 4 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.03 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 -0.05 -0.06 0.45 0.17 -0.07 0.04 -0.05 0.03 -0.03 8 1 0.16 0.40 -0.23 0.15 -0.07 0.04 -0.02 0.00 -0.01 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 0.03 11 1 0.16 0.40 -0.23 0.15 -0.07 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 0.03 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 -0.17 -0.03 -0.01 0.46 16 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 -0.20 -0.11 0.46 13 14 15 A A A Frequencies -- 939.9577 941.3941 1002.1997 Red. masses -- 1.4280 1.4210 1.8522 Frc consts -- 0.7433 0.7420 1.0961 IR Inten -- 60.9335 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 2 1 -0.23 -0.14 0.42 0.21 0.31 0.18 0.14 0.08 -0.15 3 1 -0.02 -0.02 0.47 -0.38 -0.03 0.06 -0.02 0.00 0.24 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 0.21 6 6 0.05 -0.02 0.01 0.00 0.10 -0.04 -0.15 -0.02 -0.08 7 1 0.06 -0.03 0.02 -0.19 0.12 -0.18 -0.03 -0.04 0.22 8 1 0.07 -0.02 0.01 0.04 -0.11 0.00 -0.38 0.31 -0.09 9 6 0.05 -0.02 0.01 0.00 -0.10 0.04 0.15 0.02 0.08 10 1 0.06 -0.03 0.02 0.19 -0.12 0.18 0.03 0.04 -0.22 11 1 0.07 -0.02 0.01 -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 -0.21 14 6 -0.01 0.02 -0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 15 1 -0.02 -0.02 0.47 0.38 0.03 -0.06 0.02 0.00 -0.24 16 1 -0.23 -0.14 0.42 -0.21 -0.31 -0.18 -0.14 -0.08 0.15 16 17 18 A A A Frequencies -- 1033.8652 1035.8359 1042.5840 Red. masses -- 2.4998 1.0877 1.3195 Frc consts -- 1.5743 0.6876 0.8450 IR Inten -- 0.0000 19.7094 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 0.03 0.09 0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 3 1 -0.02 0.00 -0.27 0.02 0.01 -0.34 -0.10 -0.02 0.27 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 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 0.00 -0.06 8 1 -0.15 -0.17 0.23 0.11 -0.05 -0.01 0.03 -0.09 0.08 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 -- 1068.1482 1203.2392 1250.6549 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5891 0.0000 0.5898 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 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 3 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 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 0.27 0.01 -0.13 0.24 -0.17 0.25 -0.42 0.11 -0.03 8 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 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 0.06 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 -- 1289.2015 1323.3434 1338.6734 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4569 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 0.06 0.08 0.07 -0.04 -0.06 -0.01 -0.03 -0.02 -0.01 3 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 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 0.45 -0.05 -0.14 -0.35 0.01 0.15 -0.23 -0.02 0.14 8 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 0.18 0.04 -0.10 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 -- 1342.6140 1384.5534 1473.7677 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 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 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.40 0.08 3 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.39 -0.03 0.11 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 -0.21 0.05 0.03 0.45 -0.02 -0.21 -0.09 0.01 0.19 8 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 -0.17 0.05 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 0.21 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 -- 1476.1860 1509.2480 1523.6872 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5105 0.0000 5.6260 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 -0.23 -0.42 -0.08 -0.07 -0.12 -0.03 -0.04 -0.08 -0.02 3 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 -0.08 0.01 -0.01 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 0.08 -0.02 -0.11 0.20 -0.01 0.44 0.16 0.00 0.46 8 1 -0.01 0.11 -0.04 0.02 -0.47 0.09 0.00 -0.48 0.10 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 -- 1731.0689 1734.3104 3021.8636 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1305 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 2 1 0.02 -0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 3 1 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 0.01 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 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 8 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 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 0.26 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 -0.07 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 0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3031.4687 3060.2644 3080.2243 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5909 0.0000 35.8015 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 1 0.00 0.01 0.00 0.00 0.01 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 0.01 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 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 8 1 0.17 0.15 0.55 -0.09 -0.07 -0.29 0.11 0.08 0.35 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 -- 3135.8401 3136.9305 3155.4691 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0001 56.1505 14.7113 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 0.14 -0.09 0.03 0.14 -0.08 0.03 -0.34 0.21 -0.08 3 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 -0.55 -0.03 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 0.00 0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 8 1 0.01 0.01 0.03 0.02 0.01 0.05 0.01 0.00 0.01 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 0.04 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 -- 3155.7267 3233.8736 3233.9010 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0002 0.0754 45.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 -0.05 0.01 -0.04 0.06 -0.01 2 1 0.34 -0.21 0.08 -0.45 0.26 -0.11 0.49 -0.28 0.12 3 1 0.01 0.55 0.03 0.02 0.41 0.02 -0.02 -0.44 -0.03 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 0.07 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 -0.08 0.00 0.00 -0.07 0.00 14 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.05 -0.01 15 1 -0.01 -0.55 -0.03 -0.02 -0.44 -0.03 -0.02 -0.41 -0.02 16 1 -0.34 0.21 -0.08 0.49 -0.28 0.12 0.45 -0.26 0.11 ------------------- - 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 -- 110.874751352.101061373.11175 X 0.99998 0.00351 0.00546 Y -0.00345 0.99993 -0.01144 Z -0.00550 0.01143 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27730 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42438 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.91 (Kelvin) 567.58 665.11 900.23 963.29 1134.32 1349.79 1350.20 1352.39 1354.45 1441.94 1487.50 1490.34 1500.04 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.78 4361.60 4403.03 4431.75 4511.77 4513.34 4540.01 4540.38 4652.82 4652.86 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= 0.110933 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 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 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.866 Vibration 3 0.609 1.931 3.078 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 0.942878D-51 -51.025544 -117.490658 Total V=0 0.333351D+15 14.522902 33.440217 Vib (Bot) 0.198627D-63 -63.701962 -146.679188 Vib (Bot) 1 0.277468D+01 0.443214 1.020537 Vib (Bot) 2 0.254211D+01 0.405194 0.932994 Vib (Bot) 3 0.168264D+01 0.225992 0.520365 Vib (Bot) 4 0.896140D+00 -0.047624 -0.109658 Vib (Bot) 5 0.529278D+00 -0.276316 -0.636241 Vib (Bot) 6 0.453635D+00 -0.343294 -0.790463 Vib (Bot) 7 0.367247D+00 -0.435041 -1.001719 Vib (V=0) 0.702238D+02 1.846484 4.251687 Vib (V=0) 1 0.331937D+01 0.521056 1.199776 Vib (V=0) 2 0.309081D+01 0.490073 1.128434 Vib (V=0) 3 0.225536D+01 0.353216 0.813309 Vib (V=0) 4 0.152619D+01 0.183609 0.422775 Vib (V=0) 5 0.122810D+01 0.089235 0.205471 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014750 -0.000013859 0.000004847 2 1 0.000009587 0.000008155 -0.000009646 3 1 0.000002433 0.000006151 -0.000004873 4 6 0.000021053 0.000005063 0.000027976 5 1 -0.000008526 -0.000000571 -0.000017272 6 6 -0.000013970 0.000018572 -0.000035770 7 1 0.000000657 -0.000004261 0.000008760 8 1 -0.000008526 0.000003745 0.000002785 9 6 0.000013950 -0.000018553 0.000035700 10 1 -0.000000659 0.000004531 -0.000008668 11 1 0.000008679 -0.000003865 -0.000002636 12 6 -0.000021382 -0.000005679 -0.000028459 13 1 0.000008414 0.000000729 0.000017479 14 6 0.000014997 0.000014096 -0.000005123 15 1 -0.000002455 -0.000005984 0.000005050 16 1 -0.000009504 -0.000008270 0.000009851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035770 RMS 0.000013571 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 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58604 0.69772 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96785 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 62.27 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 -0.000002 -0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y1 0.38394 -0.00001 0.00000 -0.00005 -0.00007 0.38387 Z1 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X2 7.41226 0.00001 0.00000 0.00012 0.00011 7.41237 Y2 -0.61707 0.00001 0.00000 0.00021 0.00017 -0.61690 Z2 0.69938 -0.00001 0.00000 -0.00010 -0.00003 0.69936 X3 5.73885 0.00000 0.00000 -0.00020 -0.00019 5.73866 Y3 2.43660 0.00001 0.00000 -0.00002 -0.00004 2.43655 Z3 0.39676 0.00000 0.00000 -0.00001 0.00004 0.39680 X4 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y4 -0.83346 0.00001 0.00000 -0.00008 -0.00009 -0.83355 Z4 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34110 X5 3.57221 -0.00001 0.00000 -0.00015 -0.00016 3.57206 Y5 -2.89494 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z5 -0.42620 -0.00002 0.00000 -0.00031 -0.00027 -0.42647 X6 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y6 0.40088 0.00002 0.00000 -0.00002 -0.00003 0.40086 Z6 -0.92616 -0.00004 0.00000 -0.00009 -0.00008 -0.92624 X7 1.27275 0.00000 0.00000 0.00001 0.00003 1.27278 Y7 2.46433 0.00000 0.00000 -0.00005 -0.00005 2.46428 Z7 -0.88824 0.00001 0.00000 -0.00005 -0.00004 -0.88828 X8 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y8 -0.10061 0.00000 0.00000 -0.00011 -0.00012 -0.10073 Z8 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X9 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y9 -0.40090 -0.00002 0.00000 0.00003 0.00004 -0.40086 Z9 0.92616 0.00004 0.00000 0.00009 0.00008 0.92624 X10 -1.27276 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y10 -2.46434 0.00000 0.00000 0.00006 0.00007 -2.46428 Z10 0.88824 -0.00001 0.00000 0.00005 0.00004 0.88828 X11 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y11 0.10060 0.00000 0.00000 0.00013 0.00013 0.10073 Z11 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X12 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y12 0.83346 -0.00001 0.00000 0.00008 0.00009 0.83355 Z12 0.34122 -0.00003 0.00000 -0.00009 -0.00013 0.34110 X13 -3.57219 0.00001 0.00000 0.00013 0.00014 -3.57205 Y13 2.89494 0.00000 0.00000 0.00007 0.00009 2.89502 Z13 0.42619 0.00002 0.00000 0.00031 0.00028 0.42647 X14 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y14 -0.38393 0.00001 0.00000 0.00004 0.00006 -0.38387 Z14 -0.28407 -0.00001 0.00000 -0.00015 -0.00020 -0.28427 X15 -5.73886 0.00000 0.00000 0.00021 0.00020 -5.73866 Y15 -2.43659 -0.00001 0.00000 0.00001 0.00003 -2.43655 Z15 -0.39676 0.00001 0.00000 0.00001 -0.00004 -0.39680 X16 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y16 0.61709 -0.00001 0.00000 -0.00023 -0.00019 0.61690 Z16 -0.69940 0.00001 0.00000 0.00011 0.00003 -0.69936 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.587918D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 8 15:57:18 2011.