Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/23654/Gau-30892.inp -scrdir=/home/scan-user-1/run/23654/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 26478. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3261938.cx1/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; ---------------------------------------- chair postopt6-31G(d) frequency analysis ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.04799 -1.21867 -0.25314 H 1.38035 -2.14749 0.20784 H 0.88394 -1.28873 -1.32586 C 1.44806 0.00191 0.29399 H 1.81553 0.00184 1.32102 H 1.37854 2.15131 0.20733 H 0.88371 1.29143 -1.32603 C -1.04379 -1.22151 0.25296 H -1.37363 -2.15168 -0.20688 H -0.87899 -1.29034 1.32558 C -1.44843 -0.00247 -0.29379 H -1.81631 -0.00331 -1.32067 H -1.38509 2.14696 -0.20829 H -0.88769 1.28956 1.32605 C -1.05115 1.21888 0.25318 C 1.04727 1.22193 -0.25322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047988 -1.218667 -0.253137 2 1 0 1.380351 -2.147493 0.207843 3 1 0 0.883942 -1.288735 -1.325864 4 6 0 1.448056 0.001908 0.293986 5 1 0 1.815528 0.001837 1.321016 6 1 0 1.378538 2.151307 0.207333 7 1 0 0.883709 1.291429 -1.326029 8 6 0 -1.043789 -1.221508 0.252960 9 1 0 -1.373633 -2.151676 -0.206876 10 1 0 -0.878986 -1.290344 1.325580 11 6 0 -1.448432 -0.002466 -0.293786 12 1 0 -1.816309 -0.003314 -1.320666 13 1 0 -1.385094 2.146956 -0.208287 14 1 0 -0.887687 1.289557 1.326047 15 6 0 -1.051154 1.218881 0.253176 16 6 0 1.047271 1.221931 -0.253215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088892 0.000000 3 H 1.087457 1.826511 0.000000 4 C 1.396139 2.152192 2.146601 0.000000 5 H 2.134645 2.459300 3.088592 1.090791 0.000000 6 H 3.417313 4.298801 3.798580 2.152268 2.459974 7 H 2.734716 3.798106 2.580164 2.146114 3.088395 8 C 2.152131 2.595369 2.492659 2.776278 3.288314 9 H 2.595553 2.785039 2.663353 3.584791 4.140390 10 H 2.492130 2.662451 3.184033 2.854685 2.988337 11 C 2.777212 3.585358 2.856508 2.955527 3.641571 12 H 3.289513 4.141555 2.990600 3.641869 4.490963 13 H 4.153230 5.124758 4.266318 3.588907 4.145394 14 H 3.540035 4.267048 4.101084 2.859875 2.994265 15 C 3.256438 4.152921 3.539223 2.780061 3.292316 16 C 2.440598 3.417094 2.735085 1.395892 2.134725 6 7 8 9 10 6 H 0.000000 7 H 1.826320 0.000000 8 C 4.152786 3.538828 0.000000 9 H 5.124616 4.266506 1.088789 0.000000 10 H 4.265191 4.099228 1.087387 1.826196 0.000000 11 C 3.589097 2.859819 1.395970 2.152268 2.145983 12 H 4.145386 2.994409 2.134732 2.460071 3.088306 13 H 2.794713 2.669969 3.416985 4.298648 3.797884 14 H 2.670189 3.189256 2.735202 3.798432 2.579916 15 C 2.602869 2.498569 2.440400 3.417060 2.734209 16 C 1.088845 1.087434 3.255631 4.152607 3.537595 11 12 13 14 15 11 C 0.000000 12 H 1.090787 0.000000 13 H 2.152053 2.459063 0.000000 14 H 2.146536 3.088518 1.826672 0.000000 15 C 1.395953 2.134526 1.088939 1.087552 0.000000 16 C 2.780166 3.292531 2.602708 2.498541 2.158663 16 16 C 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 1.047988 -1.218667 -0.253137 2 1 0 1.380351 -2.147493 0.207843 3 1 0 0.883942 -1.288735 -1.325864 4 6 0 1.448056 0.001908 0.293986 5 1 0 1.815528 0.001837 1.321016 6 1 0 1.378538 2.151307 0.207333 7 1 0 0.883709 1.291429 -1.326029 8 6 0 -1.043789 -1.221508 0.252960 9 1 0 -1.373633 -2.151676 -0.206876 10 1 0 -0.878986 -1.290344 1.325580 11 6 0 -1.448432 -0.002465 -0.293786 12 1 0 -1.816309 -0.003314 -1.320666 13 1 0 -1.385094 2.146956 -0.208287 14 1 0 -0.887687 1.289557 1.326047 15 6 0 -1.051154 1.218881 0.253176 16 6 0 1.047271 1.221931 -0.253215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4836861 3.7050804 2.3257665 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 226.6723947424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554936528 A.U. after 13 cycles Convg = 0.7077D-08 -V/T = 2.0104 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=19463113. 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= 1.06D+02 7.50D+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= 1.15D+01 7.45D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.43D-02 7.96D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.80D-05 2.59D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D-08 7.85D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 1.31D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-14 1.99D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 68.93 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 -- -10.18551 -10.18545 -10.18539 -10.18536 -10.17206 Alpha occ. eigenvalues -- -10.17201 -0.79812 -0.75523 -0.68662 -0.63653 Alpha occ. eigenvalues -- -0.55037 -0.54194 -0.46867 -0.45432 -0.42912 Alpha occ. eigenvalues -- -0.40643 -0.37244 -0.35624 -0.35430 -0.35209 Alpha occ. eigenvalues -- -0.33833 -0.23513 -0.21103 Alpha virt. eigenvalues -- 0.00965 0.01932 0.10907 0.11266 0.12796 Alpha virt. eigenvalues -- 0.13305 0.14820 0.15306 0.18932 0.19021 Alpha virt. eigenvalues -- 0.20025 0.20063 0.22271 0.31214 0.31719 Alpha virt. eigenvalues -- 0.36220 0.36618 0.50151 0.50382 0.51342 Alpha virt. eigenvalues -- 0.51777 0.56601 0.57566 0.60752 0.63688 Alpha virt. eigenvalues -- 0.64799 0.65984 0.66565 0.69843 0.72518 Alpha virt. eigenvalues -- 0.79406 0.81846 0.82277 0.84656 0.86487 Alpha virt. eigenvalues -- 0.86495 0.87569 0.90125 0.93136 0.94980 Alpha virt. eigenvalues -- 0.96272 0.96816 0.97302 1.08332 1.11912 Alpha virt. eigenvalues -- 1.16453 1.19360 1.20823 1.35131 1.37902 Alpha virt. eigenvalues -- 1.40223 1.51345 1.54142 1.57771 1.72198 Alpha virt. eigenvalues -- 1.72920 1.77114 1.77652 1.78002 1.88521 Alpha virt. eigenvalues -- 1.99659 2.01174 2.04402 2.04613 2.04713 Alpha virt. eigenvalues -- 2.06733 2.16896 2.23164 2.25452 2.27052 Alpha virt. eigenvalues -- 2.28036 2.29097 2.31326 2.50388 2.55059 Alpha virt. eigenvalues -- 2.55562 2.56960 2.75948 2.80807 2.85420 Alpha virt. eigenvalues -- 2.88504 4.15490 4.25845 4.28013 4.38562 Alpha virt. eigenvalues -- 4.40450 4.50065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084286 0.361474 0.373329 0.560812 -0.053623 0.005212 2 H 0.361474 0.572825 -0.041899 -0.027612 -0.006997 -0.000204 3 H 0.373329 -0.041899 0.570371 -0.034249 0.005649 -0.000064 4 C 0.560812 -0.027612 -0.034249 4.759852 0.375879 -0.027598 5 H -0.053623 -0.006997 0.005649 0.375879 0.617764 -0.007004 6 H 0.005212 -0.000204 -0.000064 -0.027598 -0.007004 0.572813 7 H -0.009055 -0.000064 0.005199 -0.034321 0.005652 -0.042010 8 C 0.123670 -0.006084 -0.014691 -0.028127 -0.000849 0.000400 9 H -0.006091 -0.000318 -0.001248 0.001202 -0.000029 -0.000001 10 H -0.014723 -0.001250 0.001482 -0.004523 0.001194 -0.000031 11 C -0.028092 0.001202 -0.004508 -0.038237 -0.000237 0.001177 12 H -0.000847 -0.000029 0.001188 -0.000239 0.000022 -0.000029 13 H 0.000399 -0.000001 -0.000030 0.001179 -0.000028 -0.000311 14 H -0.000002 -0.000030 0.000062 -0.004465 0.001168 -0.001218 15 C -0.018970 0.000401 0.000002 -0.027761 -0.000831 -0.005855 16 C -0.045215 0.005209 -0.009035 0.562294 -0.053557 0.361487 7 8 9 10 11 12 1 C -0.009055 0.123670 -0.006091 -0.014723 -0.028092 -0.000847 2 H -0.000064 -0.006084 -0.000318 -0.001250 0.001202 -0.000029 3 H 0.005199 -0.014691 -0.001248 0.001482 -0.004508 0.001188 4 C -0.034321 -0.028127 0.001202 -0.004523 -0.038237 -0.000239 5 H 0.005652 -0.000849 -0.000029 0.001194 -0.000237 0.000022 6 H -0.042010 0.000400 -0.000001 -0.000031 0.001177 -0.000029 7 H 0.570431 -0.000003 -0.000031 0.000062 -0.004450 0.001168 8 C -0.000003 5.084197 0.361491 0.373337 0.560928 -0.053637 9 H -0.000031 0.361491 0.572814 -0.041920 -0.027601 -0.006992 10 H 0.000062 0.373337 -0.041920 0.570508 -0.034291 0.005655 11 C -0.004450 0.560928 -0.027601 -0.034291 4.759837 0.375884 12 H 0.001168 -0.053637 -0.006992 0.005655 0.375884 0.617802 13 H -0.001218 0.005215 -0.000204 -0.000064 -0.027618 -0.007016 14 H 0.001443 -0.009053 -0.000064 0.005202 -0.034295 0.005650 15 C -0.014393 -0.045233 0.005212 -0.009040 0.562197 -0.053555 16 C 0.373345 -0.018985 0.000402 -0.000001 -0.027771 -0.000831 13 14 15 16 1 C 0.000399 -0.000002 -0.018970 -0.045215 2 H -0.000001 -0.000030 0.000401 0.005209 3 H -0.000030 0.000062 0.000002 -0.009035 4 C 0.001179 -0.004465 -0.027761 0.562294 5 H -0.000028 0.001168 -0.000831 -0.053557 6 H -0.000311 -0.001218 -0.005855 0.361487 7 H -0.001218 0.001443 -0.014393 0.373345 8 C 0.005215 -0.009053 -0.045233 -0.018985 9 H -0.000204 -0.000064 0.005212 0.000402 10 H -0.000064 0.005202 -0.009040 -0.000001 11 C -0.027618 -0.034295 0.562197 -0.027771 12 H -0.007016 0.005650 -0.053555 -0.000831 13 H 0.572865 -0.041984 0.361462 -0.005850 14 H -0.041984 0.570402 0.373343 -0.014409 15 C 0.361462 0.373343 5.083526 0.121890 16 C -0.005850 -0.014409 0.121890 5.083443 Mulliken atomic charges: 1 1 C -0.332563 2 H 0.143377 3 H 0.148442 4 C -0.034088 5 H 0.115828 6 H 0.143235 7 H 0.148242 8 C -0.332575 9 H 0.143378 10 H 0.148402 11 C -0.034126 12 H 0.115805 13 H 0.143204 14 H 0.148251 15 C -0.332395 16 C -0.332416 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040745 4 C 0.081740 8 C -0.040795 11 C 0.081679 15 C -0.040941 16 C -0.040939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.095881 2 H -0.002506 3 H -0.022526 4 C -0.144746 5 H 0.003091 6 H -0.002207 7 H -0.022593 8 C 0.096075 9 H -0.002490 10 H -0.022637 11 C -0.144960 12 H 0.003090 13 H -0.002302 14 H -0.022588 15 C 0.095849 16 C 0.095570 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070849 2 H 0.000000 3 H 0.000000 4 C -0.141656 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.070947 9 H 0.000000 10 H 0.000000 11 C -0.141870 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.070959 16 C 0.070770 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.0655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0051 Z= 0.0000 Tot= 0.0052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9285 YY= -35.5631 ZZ= -36.1577 XY= -0.0101 XZ= 1.6621 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0454 YY= 2.3200 ZZ= 1.7254 XY= -0.0101 XZ= 1.6621 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0153 ZZZ= -0.0003 XYY= 0.0027 XXY= 0.0152 XXZ= -0.0026 XZZ= 0.0026 YZZ= 0.0015 YYZ= -0.0010 XYZ= -0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.5440 YYYY= -319.4050 ZZZZ= -92.4660 XXXY= -0.0722 XXXZ= 10.9082 YYYX= 0.0003 YYYZ= 0.0106 ZZZX= 1.4408 ZZZY= 0.0070 XXYY= -115.5483 XXZZ= -78.1981 YYZZ= -70.8180 XXYZ= 0.0014 YYXZ= 3.6024 ZZXY= -0.0081 N-N= 2.266723947424D+02 E-N=-9.954712779307D+02 KE= 2.321421099586D+02 Exact polarizability: 73.219 -0.021 79.374 4.370 0.007 54.189 Approx polarizability: 126.870 -0.033 132.504 8.734 0.019 80.394 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 --- -542.8809 0.0006 0.0007 0.0007 10.8878 32.5941 Low frequencies --- 43.9037 186.7047 211.5257 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.0247499 2.1534884 0.3821719 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 -- -542.8809 186.7045 211.5188 Red. masses -- 10.1749 2.2612 7.0662 Frc consts -- 1.7668 0.0464 0.1863 IR Inten -- 0.3908 0.8437 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.03 -0.07 0.04 -0.03 0.16 -0.35 0.01 0.06 2 1 0.18 -0.02 0.00 0.01 0.05 0.33 -0.26 0.01 0.02 3 1 -0.08 0.02 0.02 0.16 -0.20 0.15 -0.17 -0.01 0.03 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 5 1 0.00 -0.02 0.00 0.00 0.22 0.00 -0.15 0.00 0.01 6 1 -0.18 -0.02 0.00 -0.01 0.05 -0.33 -0.26 -0.01 0.02 7 1 0.08 0.02 -0.02 -0.15 -0.20 -0.15 -0.18 0.01 0.03 8 6 -0.45 0.03 0.07 -0.04 -0.03 -0.16 0.35 0.01 -0.06 9 1 -0.18 -0.02 0.00 -0.01 0.05 -0.33 0.26 0.02 -0.02 10 1 0.09 0.02 -0.02 -0.15 -0.20 -0.15 0.17 -0.01 -0.03 11 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 0.22 0.00 0.15 0.00 -0.01 13 1 0.18 -0.01 0.00 0.01 0.05 0.33 0.26 -0.01 -0.02 14 1 -0.08 0.02 0.02 0.15 -0.20 0.15 0.18 0.01 -0.03 15 6 0.45 0.03 -0.07 0.04 -0.03 0.16 0.35 -0.01 -0.06 16 6 -0.45 0.03 0.07 -0.04 -0.03 -0.16 -0.35 -0.01 0.06 4 5 6 A A A Frequencies -- 349.5568 364.4977 442.5706 Red. masses -- 4.3185 1.9383 1.8697 Frc consts -- 0.3109 0.1517 0.2158 IR Inten -- 0.0032 4.1433 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.17 -0.03 -0.06 -0.04 0.06 0.00 0.08 -0.07 2 1 0.18 -0.14 0.04 0.03 0.01 0.10 -0.06 -0.03 -0.27 3 1 0.25 -0.22 -0.04 -0.24 -0.18 0.09 0.00 0.33 -0.09 4 6 0.00 -0.12 0.00 0.11 0.00 -0.13 -0.05 0.00 0.11 5 1 0.01 -0.10 -0.01 0.43 0.00 -0.24 -0.20 0.00 0.17 6 1 -0.18 -0.14 -0.04 0.04 -0.01 0.10 -0.06 0.03 -0.27 7 1 -0.26 -0.22 0.04 -0.23 0.18 0.09 0.01 -0.33 -0.09 8 6 0.20 0.17 -0.03 -0.06 0.04 0.06 0.00 0.08 0.07 9 1 0.18 0.14 0.04 0.03 -0.01 0.10 0.06 -0.03 0.27 10 1 0.25 0.23 -0.04 -0.24 0.18 0.09 -0.01 0.33 0.09 11 6 0.00 0.12 0.00 0.11 0.00 -0.13 0.05 0.00 -0.11 12 1 0.01 0.10 -0.01 0.43 0.00 -0.24 0.20 0.00 -0.17 13 1 -0.18 0.14 -0.04 0.04 0.01 0.10 0.06 0.03 0.27 14 1 -0.26 0.22 0.04 -0.23 -0.18 0.09 -0.01 -0.33 0.09 15 6 -0.20 0.16 0.04 -0.05 -0.04 0.06 0.00 -0.08 0.07 16 6 -0.20 -0.17 0.04 -0.05 0.04 0.06 0.00 -0.08 -0.07 7 8 9 A A A Frequencies -- 458.7192 473.8810 757.7670 Red. masses -- 1.6388 2.5825 1.3585 Frc consts -- 0.2032 0.3417 0.4596 IR Inten -- 0.5757 0.0002 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.01 -0.04 0.06 0.06 0.00 0.03 -0.02 2 1 0.01 0.03 0.26 -0.04 -0.02 -0.10 -0.32 0.00 0.15 3 1 0.17 -0.31 0.01 -0.13 0.19 0.07 0.17 -0.05 -0.05 4 6 -0.09 0.00 -0.07 0.23 0.00 0.04 0.11 0.00 -0.04 5 1 -0.28 0.00 0.00 0.53 0.00 -0.07 -0.37 0.00 0.13 6 1 0.01 -0.03 0.26 -0.03 0.02 -0.10 -0.33 0.00 0.15 7 1 0.17 0.31 0.01 -0.13 -0.19 0.07 0.18 0.05 -0.05 8 6 0.04 0.08 0.01 0.04 0.06 -0.06 0.00 0.03 0.02 9 1 0.01 -0.03 0.26 0.04 -0.02 0.10 0.33 0.00 -0.15 10 1 0.17 0.31 0.01 0.13 0.19 -0.07 -0.17 -0.05 0.05 11 6 -0.09 0.00 -0.07 -0.23 0.00 -0.04 -0.11 0.00 0.04 12 1 -0.28 0.00 0.00 -0.53 0.00 0.07 0.37 0.00 -0.13 13 1 0.01 0.03 0.26 0.04 0.02 0.10 0.33 0.00 -0.15 14 1 0.17 -0.31 0.01 0.13 -0.19 -0.07 -0.18 0.05 0.05 15 6 0.04 -0.08 0.01 0.04 -0.06 -0.06 0.00 -0.03 0.02 16 6 0.04 0.08 0.01 -0.04 -0.06 0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 760.9767 795.3790 824.9752 Red. masses -- 1.5410 1.1034 1.0793 Frc consts -- 0.5258 0.4113 0.4328 IR Inten -- 68.3087 0.0401 31.2738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.02 -0.02 0.04 0.01 0.03 -0.01 2 1 -0.37 -0.03 0.13 0.26 -0.07 -0.23 -0.44 -0.03 0.18 3 1 0.15 -0.03 -0.03 -0.32 0.15 0.08 -0.14 -0.05 0.03 4 6 0.14 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.04 0.00 5 1 -0.29 0.00 0.14 0.01 0.04 0.00 0.00 -0.10 0.00 6 1 -0.39 0.02 0.14 -0.24 -0.07 0.23 0.43 -0.03 -0.18 7 1 0.17 0.04 -0.04 0.31 0.15 -0.08 0.14 -0.05 -0.03 8 6 -0.04 -0.03 0.00 0.02 0.02 0.04 -0.01 0.03 0.01 9 1 -0.37 0.02 0.13 0.25 0.07 -0.23 0.43 -0.03 -0.18 10 1 0.15 0.03 -0.03 -0.32 -0.15 0.08 0.14 -0.05 -0.03 11 6 0.14 0.00 -0.02 0.00 0.01 0.00 0.00 -0.04 0.00 12 1 -0.28 0.00 0.13 0.01 -0.04 0.00 0.00 -0.10 0.00 13 1 -0.38 -0.02 0.14 -0.24 0.07 0.23 -0.43 -0.03 0.18 14 1 0.17 -0.04 -0.04 0.31 -0.15 -0.08 -0.14 -0.05 0.03 15 6 -0.04 0.03 0.00 -0.01 0.02 -0.04 0.01 0.03 -0.01 16 6 -0.04 -0.03 -0.01 -0.01 -0.02 -0.04 -0.01 0.03 0.01 13 14 15 A A A Frequencies -- 902.0804 969.7309 976.8488 Red. masses -- 1.2239 1.2475 1.0796 Frc consts -- 0.5868 0.6912 0.6070 IR Inten -- 0.7035 0.0001 0.0079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 -0.04 -0.03 0.01 -0.02 0.01 -0.03 2 1 -0.02 0.12 0.17 0.35 0.02 -0.15 0.23 0.18 0.14 3 1 0.37 -0.21 -0.12 0.24 0.05 -0.04 -0.18 -0.28 0.01 4 6 0.00 0.02 0.00 0.07 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 -0.13 0.00 -0.26 0.00 0.10 0.01 -0.27 0.00 6 1 0.01 0.12 -0.17 0.34 -0.01 -0.16 -0.23 0.18 -0.14 7 1 -0.37 -0.21 0.12 0.24 -0.05 -0.04 0.18 -0.28 -0.01 8 6 0.00 0.01 0.07 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 9 1 0.02 0.12 -0.17 -0.35 0.02 0.15 0.22 -0.18 0.14 10 1 -0.37 -0.21 0.12 -0.24 0.05 0.04 -0.17 0.28 0.01 11 6 0.00 0.02 0.00 -0.07 0.00 0.02 0.00 0.00 0.00 12 1 0.00 -0.13 0.00 0.26 0.00 -0.10 0.01 0.26 0.00 13 1 -0.01 0.12 0.17 -0.34 -0.02 0.15 -0.23 -0.18 -0.13 14 1 0.37 -0.20 -0.12 -0.24 -0.05 0.04 0.18 0.28 -0.01 15 6 0.00 0.01 -0.07 0.04 0.03 -0.02 0.02 -0.01 0.03 16 6 0.00 0.01 0.07 -0.04 0.03 0.02 0.02 0.02 0.03 16 17 18 A A A Frequencies -- 987.4109 996.7611 1024.5039 Red. masses -- 1.0372 1.1723 1.4419 Frc consts -- 0.5958 0.6863 0.8917 IR Inten -- 0.9285 34.1149 0.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.03 -0.02 -0.05 0.08 0.01 2 1 -0.20 -0.15 -0.12 -0.19 0.05 0.15 0.32 0.24 0.08 3 1 0.29 0.25 -0.05 0.19 -0.05 -0.05 0.25 -0.03 -0.03 4 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.02 0.00 -0.04 5 1 -0.01 0.21 0.00 0.51 0.00 -0.16 -0.06 0.00 -0.01 6 1 0.20 -0.15 0.12 -0.19 -0.05 0.16 0.34 -0.24 0.07 7 1 -0.29 0.25 0.05 0.19 0.06 -0.05 0.27 0.02 -0.03 8 6 -0.01 -0.02 -0.02 0.00 -0.03 -0.02 -0.05 -0.08 0.01 9 1 0.20 -0.16 0.12 -0.19 -0.05 0.15 0.32 -0.23 0.08 10 1 -0.29 0.25 0.05 0.20 0.05 -0.05 0.24 0.03 -0.03 11 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.02 0.00 -0.04 12 1 0.01 0.21 0.00 0.51 0.00 -0.16 -0.07 0.00 0.00 13 1 -0.20 -0.16 -0.12 -0.19 0.05 0.16 0.34 0.24 0.07 14 1 0.29 0.25 -0.05 0.19 -0.06 -0.05 0.26 -0.02 -0.03 15 6 0.01 -0.02 0.02 0.00 0.03 -0.02 -0.06 0.07 0.02 16 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 -0.06 -0.08 0.01 19 20 21 A A A Frequencies -- 1029.0752 1046.1818 1087.4269 Red. masses -- 1.4981 1.2422 1.2516 Frc consts -- 0.9347 0.8010 0.8720 IR Inten -- 0.0004 0.0003 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.02 0.07 0.01 -0.02 -0.01 -0.07 -0.02 2 1 0.13 0.25 0.19 -0.35 -0.07 0.09 -0.17 -0.15 -0.08 3 1 0.27 -0.07 -0.05 -0.33 -0.04 0.05 0.35 0.04 -0.10 4 6 -0.04 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.04 5 1 0.25 0.00 -0.12 0.01 -0.04 0.00 0.35 0.00 -0.09 6 1 0.13 -0.25 0.19 0.33 -0.05 -0.10 -0.17 0.15 -0.08 7 1 0.26 0.07 -0.05 0.33 -0.05 -0.05 0.34 -0.04 -0.09 8 6 0.02 0.10 0.02 0.07 -0.01 -0.02 0.01 -0.06 0.02 9 1 -0.14 0.26 -0.19 -0.35 0.07 0.09 0.17 -0.15 0.07 10 1 -0.28 -0.07 0.05 -0.33 0.04 0.05 -0.33 0.04 0.09 11 6 0.04 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 -0.04 12 1 -0.25 0.00 0.12 0.01 0.04 0.00 -0.34 0.00 0.09 13 1 -0.14 -0.26 -0.19 0.33 0.06 -0.10 0.17 0.15 0.07 14 1 -0.27 0.08 0.05 0.34 0.05 -0.05 -0.33 -0.04 0.09 15 6 0.02 -0.10 0.02 -0.07 -0.02 0.02 0.01 0.06 0.02 16 6 -0.01 -0.10 -0.02 -0.07 0.02 0.02 -0.02 0.07 -0.02 22 23 24 A A A Frequencies -- 1091.9293 1268.4887 1280.6790 Red. masses -- 1.5643 1.4143 2.1040 Frc consts -- 1.0989 1.3408 2.0332 IR Inten -- 0.4052 1.0613 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.02 0.00 -0.05 -0.06 -0.03 -0.02 -0.09 2 1 0.07 -0.18 -0.21 -0.08 -0.07 -0.03 0.09 0.05 0.02 3 1 0.36 0.11 -0.07 -0.13 -0.21 -0.03 -0.12 -0.43 -0.05 4 6 0.02 0.00 0.01 0.00 0.09 0.00 0.07 0.00 0.16 5 1 0.12 0.00 -0.02 0.00 0.58 0.00 0.05 0.00 0.18 6 1 0.06 0.18 -0.21 0.08 -0.07 0.03 0.09 -0.05 0.02 7 1 0.34 -0.11 -0.07 0.13 -0.21 0.03 -0.12 0.43 -0.05 8 6 -0.05 0.10 0.02 0.00 -0.04 0.06 0.03 -0.02 0.09 9 1 0.07 0.18 -0.22 0.08 -0.07 0.03 -0.09 0.05 -0.02 10 1 0.37 -0.11 -0.07 0.13 -0.21 0.03 0.12 -0.42 0.05 11 6 0.02 0.00 0.01 0.00 0.09 0.00 -0.07 0.00 -0.16 12 1 0.13 0.00 -0.02 0.00 0.58 0.00 -0.05 0.00 -0.18 13 1 0.05 -0.19 -0.21 -0.08 -0.07 -0.03 -0.09 -0.05 -0.02 14 1 0.36 0.11 -0.07 -0.13 -0.21 -0.03 0.12 0.42 0.05 15 6 -0.05 -0.10 0.02 0.00 -0.05 -0.06 0.03 0.02 0.09 16 6 -0.05 0.09 0.02 0.00 -0.05 0.06 -0.03 0.02 -0.09 25 26 27 A A A Frequencies -- 1299.1212 1303.0841 1445.7659 Red. masses -- 2.1209 1.2575 1.3439 Frc consts -- 2.1090 1.2581 1.6551 IR Inten -- 1.6059 0.0009 2.4951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.02 2 1 0.15 0.04 -0.02 0.03 -0.02 -0.04 -0.09 -0.20 -0.26 3 1 -0.09 -0.41 -0.05 -0.08 -0.20 -0.04 0.02 -0.21 0.02 4 6 0.07 0.00 0.16 0.00 0.05 0.00 0.00 0.12 0.00 5 1 0.04 -0.02 0.18 0.00 0.63 0.00 0.00 -0.40 0.00 6 1 0.15 -0.04 -0.03 -0.02 -0.02 0.04 0.09 -0.20 0.26 7 1 -0.09 0.42 -0.06 0.07 -0.19 0.04 -0.02 -0.21 -0.02 8 6 -0.04 0.04 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.02 9 1 0.15 -0.04 -0.02 0.03 0.02 -0.04 0.10 -0.20 0.26 10 1 -0.09 0.41 -0.05 -0.08 0.20 -0.04 -0.02 -0.21 -0.02 11 6 0.07 0.00 0.16 0.00 -0.05 0.00 0.00 0.12 0.00 12 1 0.04 0.02 0.18 0.00 -0.63 0.00 0.00 -0.40 0.00 13 1 0.15 0.04 -0.03 -0.02 0.02 0.04 -0.09 -0.20 -0.26 14 1 -0.09 -0.42 -0.06 0.07 0.19 0.04 0.02 -0.20 0.02 15 6 -0.04 -0.04 -0.08 0.02 0.04 0.05 0.02 -0.01 0.02 16 6 -0.04 0.04 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.02 28 29 30 A A A Frequencies -- 1467.8098 1551.5484 1551.7136 Red. masses -- 1.1980 1.2956 1.2834 Frc consts -- 1.5207 1.8376 1.8207 IR Inten -- 0.0001 6.0647 0.2671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.02 -0.08 -0.05 0.01 0.05 0.03 2 1 -0.07 -0.19 -0.31 0.08 0.18 0.39 -0.04 -0.12 -0.26 3 1 0.07 -0.28 0.02 -0.09 0.38 -0.06 0.06 -0.25 0.04 4 6 0.00 0.09 0.00 0.03 0.00 0.03 -0.02 0.00 -0.02 5 1 0.00 -0.23 0.00 0.01 0.00 0.05 -0.01 0.00 -0.03 6 1 0.07 -0.19 0.31 0.08 -0.18 0.38 -0.04 0.12 -0.26 7 1 -0.07 -0.28 -0.02 -0.09 -0.38 -0.06 0.05 0.24 0.04 8 6 0.00 -0.01 0.02 -0.01 0.05 -0.03 -0.02 0.07 -0.05 9 1 -0.07 0.19 -0.31 0.06 -0.11 0.25 0.07 -0.18 0.39 10 1 0.07 0.28 0.02 -0.06 -0.25 -0.04 -0.08 -0.38 -0.06 11 6 0.00 -0.09 0.00 0.02 0.00 0.02 0.03 0.00 0.03 12 1 0.00 0.23 0.00 0.00 0.00 0.03 0.02 0.00 0.05 13 1 0.07 0.19 0.31 0.06 0.12 0.25 0.07 0.18 0.39 14 1 -0.07 0.28 -0.02 -0.06 0.25 -0.04 -0.09 0.37 -0.06 15 6 0.00 -0.01 -0.02 -0.01 -0.05 -0.03 -0.02 -0.07 -0.05 16 6 0.00 0.01 -0.02 -0.02 0.08 -0.05 0.01 -0.05 0.03 31 32 33 A A A Frequencies -- 1566.8958 1636.4473 3138.4829 Red. masses -- 1.8440 3.3265 1.0737 Frc consts -- 2.6674 5.2487 6.2312 IR Inten -- 0.0795 0.0001 30.0196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.03 0.14 0.04 0.00 -0.02 0.00 2 1 -0.01 0.05 0.27 -0.03 0.01 -0.20 -0.08 0.22 -0.11 3 1 -0.10 0.33 -0.04 0.04 -0.30 0.07 0.02 0.00 0.14 4 6 0.00 0.14 0.00 0.00 -0.25 0.00 -0.02 0.00 -0.04 5 1 0.00 -0.27 0.00 0.00 0.34 0.00 0.20 0.00 0.53 6 1 0.01 0.05 -0.27 0.02 0.01 0.20 -0.07 -0.21 -0.11 7 1 0.10 0.33 0.04 -0.04 -0.30 -0.07 0.02 0.00 0.13 8 6 -0.01 -0.09 0.03 0.03 -0.14 0.04 0.00 0.02 0.00 9 1 0.01 0.05 -0.27 -0.03 -0.01 -0.20 -0.07 -0.20 -0.10 10 1 0.10 0.33 0.04 0.04 0.30 0.07 0.02 0.00 0.12 11 6 0.00 0.14 0.00 0.00 0.25 0.00 -0.02 0.00 -0.04 12 1 0.00 -0.27 0.00 0.00 -0.34 0.00 0.20 0.00 0.54 13 1 -0.01 0.05 0.27 0.02 -0.01 0.20 -0.08 0.24 -0.12 14 1 -0.10 0.33 -0.04 -0.04 0.30 -0.07 0.03 0.01 0.16 15 6 0.01 -0.09 -0.03 -0.03 -0.14 -0.04 0.00 -0.02 0.00 16 6 -0.01 -0.09 0.03 -0.03 0.14 -0.04 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 3139.2270 3142.7341 3145.2801 Red. masses -- 1.0763 1.0582 1.0564 Frc consts -- 6.2490 6.1582 6.1575 IR Inten -- 0.0106 0.0454 39.3341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 1 -0.07 0.21 -0.11 0.10 -0.30 0.16 -0.11 0.32 -0.17 3 1 0.03 0.00 0.13 -0.06 -0.01 -0.33 0.06 0.02 0.36 4 6 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.21 0.00 0.57 0.01 0.00 0.03 -0.01 0.00 -0.04 6 1 -0.06 -0.18 -0.09 -0.10 -0.30 -0.16 0.11 0.30 0.16 7 1 0.02 0.00 0.10 0.06 -0.01 0.33 -0.06 0.01 -0.33 8 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.03 0.01 9 1 0.06 0.16 0.09 0.11 0.31 0.17 0.10 0.28 0.15 10 1 -0.02 0.00 -0.09 -0.06 0.01 -0.33 -0.05 0.01 -0.30 11 6 0.02 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.20 0.00 -0.56 -0.03 0.00 -0.07 -0.02 0.00 -0.07 13 1 0.08 -0.21 0.11 -0.11 0.31 -0.16 -0.11 0.31 -0.16 14 1 -0.03 0.00 -0.14 0.06 0.02 0.35 0.06 0.02 0.36 15 6 0.00 0.02 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 16 6 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 -0.03 0.02 37 38 39 A A A Frequencies -- 3149.3710 3151.8694 3218.8392 Red. masses -- 1.0723 1.0691 1.1166 Frc consts -- 6.2665 6.2576 6.8161 IR Inten -- 16.2513 0.0290 8.9580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 0.02 -0.04 2 1 -0.07 0.21 -0.11 -0.09 0.25 -0.13 0.10 -0.28 0.14 3 1 0.05 0.01 0.28 0.06 0.02 0.32 0.06 0.02 0.34 4 6 0.01 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.00 5 1 -0.13 0.00 -0.35 -0.12 0.00 -0.31 0.00 0.00 0.00 6 1 -0.09 -0.25 -0.13 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 7 1 0.06 -0.02 0.33 0.06 -0.02 0.33 -0.06 0.02 -0.33 8 6 0.00 0.03 -0.02 0.00 -0.03 0.02 0.01 0.02 0.04 9 1 -0.09 -0.27 -0.14 0.09 0.27 0.14 -0.09 -0.26 -0.13 10 1 0.06 -0.02 0.35 -0.06 0.02 -0.34 -0.05 0.02 -0.31 11 6 0.01 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 12 1 -0.13 0.00 -0.36 0.11 0.00 0.31 0.01 0.00 0.02 13 1 -0.07 0.20 -0.10 0.08 -0.23 0.12 0.12 -0.35 0.17 14 1 0.05 0.01 0.28 -0.05 -0.02 -0.30 0.07 0.03 0.43 15 6 0.00 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.03 -0.05 16 6 0.00 0.03 -0.02 0.00 0.03 -0.02 0.01 0.02 0.04 40 41 42 A A A Frequencies -- 3220.9820 3221.9434 3223.2036 Red. masses -- 1.1155 1.1159 1.1138 Frc consts -- 6.8188 6.8250 6.8176 IR Inten -- 0.3743 0.1155 51.9791 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.06 -0.01 0.01 -0.02 -0.01 0.02 -0.04 2 1 -0.14 0.39 -0.19 0.05 -0.13 0.07 0.10 -0.28 0.14 3 1 -0.08 -0.03 -0.48 0.03 0.01 0.16 0.06 0.03 0.36 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 -0.01 0.00 -0.04 0.03 0.00 0.10 0.04 0.00 0.12 6 1 0.06 0.16 0.08 0.13 0.39 0.19 0.10 0.28 0.14 7 1 0.03 -0.01 0.20 0.08 -0.03 0.48 0.06 -0.03 0.35 8 6 0.00 0.01 0.01 0.02 0.03 0.06 -0.02 -0.03 -0.05 9 1 -0.02 -0.07 -0.03 -0.13 -0.39 -0.19 0.11 0.33 0.16 10 1 -0.01 0.00 -0.08 -0.08 0.03 -0.48 0.07 -0.03 0.42 11 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.02 0.00 0.06 -0.03 0.00 -0.09 0.04 0.00 0.12 13 1 0.13 -0.39 0.19 -0.03 0.09 -0.04 0.08 -0.22 0.11 14 1 0.08 0.03 0.48 -0.02 -0.01 -0.11 0.05 0.02 0.28 15 6 -0.02 0.03 -0.06 0.00 -0.01 0.01 -0.01 0.02 -0.03 16 6 -0.01 -0.01 -0.02 -0.02 -0.03 -0.06 -0.01 -0.02 -0.04 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 402.51284 487.09906 775.97694 X 0.99993 -0.00066 0.01192 Y 0.00066 1.00000 0.00000 Z -0.01192 0.00001 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21518 0.17782 0.11162 Rotational constants (GHZ): 4.48369 3.70508 2.32577 1 imaginary frequencies ignored. Zero-point vibrational energy 370016.8 (Joules/Mol) 88.43614 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.63 304.33 502.93 524.43 636.76 (Kelvin) 659.99 681.81 1090.26 1094.87 1144.37 1186.95 1297.89 1395.22 1405.47 1420.66 1434.12 1474.03 1480.61 1505.22 1564.56 1571.04 1825.07 1842.61 1869.14 1874.84 2080.13 2111.85 2232.33 2232.57 2254.41 2354.48 4515.57 4516.64 4521.69 4525.35 4531.24 4534.83 4631.19 4634.27 4635.65 4637.47 Zero-point correction= 0.140932 (Hartree/Particle) Thermal correction to Energy= 0.147134 Thermal correction to Enthalpy= 0.148079 Thermal correction to Gibbs Free Energy= 0.111727 Sum of electronic and zero-point Energies= -234.414005 Sum of electronic and thermal Energies= -234.407802 Sum of electronic and thermal Enthalpies= -234.406858 Sum of electronic and thermal Free Energies= -234.443209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.328 24.212 76.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.523 Vibrational 90.551 18.250 10.856 Vibration 1 0.632 1.858 2.260 Vibration 2 0.643 1.823 2.031 Vibration 3 0.727 1.576 1.168 Vibration 4 0.738 1.545 1.103 Vibration 5 0.802 1.377 0.819 Vibration 6 0.817 1.342 0.770 Vibration 7 0.831 1.308 0.727 Q Log10(Q) Ln(Q) Total Bot 0.406555D-51 -51.390880 -118.331875 Total V=0 0.271135D+14 13.433185 30.931052 Vib (Bot) 0.996215D-64 -64.001647 -147.369238 Vib (Bot) 1 0.107324D+01 0.030696 0.070680 Vib (Bot) 2 0.938427D+00 -0.027599 -0.063550 Vib (Bot) 3 0.527962D+00 -0.277398 -0.638731 Vib (Bot) 4 0.501346D+00 -0.299862 -0.690459 Vib (Bot) 5 0.389807D+00 -0.409151 -0.942105 Vib (Bot) 6 0.371182D+00 -0.430414 -0.991064 Vib (Bot) 7 0.354776D+00 -0.450045 -1.036268 Vib (V=0) 0.664383D+01 0.822419 1.893689 Vib (V=0) 1 0.168399D+01 0.226340 0.521168 Vib (V=0) 2 0.156332D+01 0.194047 0.446811 Vib (V=0) 3 0.122715D+01 0.088897 0.204692 Vib (V=0) 4 0.120806D+01 0.082088 0.189015 Vib (V=0) 5 0.113399D+01 0.054611 0.125746 Vib (V=0) 6 0.112272D+01 0.050270 0.115751 Vib (V=0) 7 0.111308D+01 0.046526 0.107130 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139627D+06 5.144969 11.846730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005021420 -0.000960053 0.000875432 2 1 -0.000877365 0.000414006 -0.000093239 3 1 -0.000016681 -0.000107410 0.000480218 4 6 0.001940181 0.000419263 0.000058854 5 1 -0.000049320 0.000018119 -0.000040775 6 1 -0.000987007 -0.000402449 0.000018099 7 1 -0.000263863 0.000117235 0.000505581 8 6 0.005000010 -0.001046234 -0.000735887 9 1 0.000859892 0.000373173 0.000021131 10 1 0.000028080 -0.000139112 -0.000424007 11 6 -0.001877644 0.000564001 -0.000151134 12 1 0.000044067 -0.000012682 0.000036688 13 1 0.000995095 -0.000426296 0.000063702 14 1 0.000243554 0.000107441 -0.000594844 15 6 0.004235164 0.000571260 -0.000945118 16 6 -0.004252745 0.000509738 0.000925298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021420 RMS 0.001479459 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. Eigenvalues --- -0.12667 0.00291 0.00857 0.01024 0.01261 Eigenvalues --- 0.01270 0.01669 0.01993 0.02789 0.02930 Eigenvalues --- 0.03383 0.03725 0.03822 0.04821 0.04881 Eigenvalues --- 0.06571 0.06581 0.07721 0.08429 0.08538 Eigenvalues --- 0.08765 0.12892 0.15000 0.15070 0.15984 Eigenvalues --- 0.16064 0.18622 0.20902 0.27777 0.30261 Eigenvalues --- 0.42124 0.48149 0.61472 0.64492 0.81951 Eigenvalues --- 0.91041 0.91785 0.91987 1.06193 1.11720 Eigenvalues --- 1.12517 1.24463 Eigenvalue 1 is -1.27D-01 should be greater than 0.000000 Eigenvector: X1 X8 X16 X15 Z8 1 0.48360 -0.48347 -0.48094 0.48084 0.08567 Z1 Z15 Z16 Y4 Y11 1 -0.08555 -0.08486 0.08480 -0.07222 -0.07202 Quadratic step=6.322D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.227D-02. Angle between NR and scaled steps= 7.31 degrees. Angle between quadratic step and forces= 36.95 degrees. Linear search not attempted -- first point. TrRot= 0.000020 -0.000053 -0.000001 -0.069071 -0.000277 0.069063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98041 -0.00502 0.00000 -0.11640 -0.11627 1.86414 Y1 -2.30295 -0.00096 0.00000 0.00134 0.00126 -2.30168 Z1 -0.47836 0.00088 0.00000 0.02810 0.02866 -0.44970 X2 2.60849 -0.00088 0.00000 -0.07358 -0.07371 2.53478 Y2 -4.05817 0.00041 0.00000 0.00646 0.00639 -4.05178 Z2 0.39277 -0.00009 0.00000 0.01130 0.01208 0.40484 X3 1.67041 -0.00002 0.00000 -0.04319 -0.04250 1.62791 Y3 -2.43536 -0.00011 0.00000 -0.00696 -0.00707 -2.44242 Z3 -2.50552 0.00048 0.00000 0.01641 0.01690 -2.48862 X4 2.73643 0.00194 0.00000 -0.02411 -0.02424 2.71219 Y4 0.00361 0.00042 0.00000 0.00106 0.00100 0.00460 Z4 0.55555 0.00006 0.00000 -0.00081 -0.00006 0.55549 X5 3.43085 -0.00005 0.00000 -0.01315 -0.01382 3.41704 Y5 0.00347 0.00002 0.00000 0.00087 0.00083 0.00431 Z5 2.49636 -0.00004 0.00000 -0.00470 -0.00376 2.49260 X6 2.60506 -0.00099 0.00000 -0.07947 -0.07953 2.52553 Y6 4.06538 -0.00040 0.00000 -0.00599 -0.00605 4.05933 Z6 0.39180 0.00002 0.00000 0.01383 0.01445 0.40626 X7 1.66997 -0.00026 0.00000 -0.04914 -0.04842 1.62155 Y7 2.44045 0.00012 0.00000 0.00706 0.00694 2.44739 Z7 -2.50583 0.00051 0.00000 0.01757 0.01797 -2.48786 X8 -1.97247 0.00500 0.00000 0.11580 0.11568 -1.85680 Y8 -2.30832 -0.00105 0.00000 0.00133 0.00130 -2.30701 Z8 0.47802 -0.00074 0.00000 -0.02752 -0.02799 0.45004 X9 -2.59579 0.00086 0.00000 0.07339 0.07348 -2.52231 Y9 -4.06608 0.00037 0.00000 0.00663 0.00659 -4.05948 Z9 -0.39094 0.00002 0.00000 -0.01202 -0.01264 -0.40358 X10 -1.66104 0.00003 0.00000 0.04232 0.04163 -1.61941 Y10 -2.43840 -0.00014 0.00000 -0.00784 -0.00783 -2.44622 Z10 2.50498 -0.00042 0.00000 -0.01567 -0.01607 2.48891 X11 -2.73714 -0.00188 0.00000 0.02472 0.02489 -2.71224 Y11 -0.00466 0.00056 0.00000 0.00108 0.00104 -0.00362 Z11 -0.55518 -0.00015 0.00000 0.00054 -0.00021 -0.55538 X12 -3.43233 0.00004 0.00000 0.01382 0.01453 -3.41780 Y12 -0.00626 -0.00001 0.00000 0.00005 -0.00002 -0.00628 Z12 -2.49570 0.00004 0.00000 0.00441 0.00347 -2.49223 X13 -2.61745 0.00100 0.00000 0.07933 0.07950 -2.53795 Y13 4.05716 -0.00043 0.00000 -0.00551 -0.00555 4.05161 Z13 -0.39361 0.00006 0.00000 -0.01306 -0.01384 -0.40744 X14 -1.67749 0.00024 0.00000 0.04913 0.04848 -1.62901 Y14 2.43691 0.00011 0.00000 0.00665 0.00665 2.44356 Z14 2.50587 -0.00059 0.00000 -0.01805 -0.01854 2.48732 X15 -1.98639 0.00424 0.00000 0.11055 0.11047 -1.87593 Y15 2.30335 0.00057 0.00000 -0.00254 -0.00256 2.30079 Z15 0.47843 -0.00095 0.00000 -0.02742 -0.02798 0.45045 X16 1.97905 -0.00425 0.00000 -0.11034 -0.11018 1.86888 Y16 2.30911 0.00051 0.00000 -0.00286 -0.00294 2.30618 Z16 -0.47851 0.00093 0.00000 0.02709 0.02756 -0.45095 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 18:02:19 2009.