Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34712/Gau-15947.inp -scrdir=/home/scan-user-1/run/34712/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15948. 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 16-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4898255.cx1/rwf ---------------------------------------- # freq rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4314 0.00002 0.26017 H 1.82319 0.00002 1.2779 C 0.95033 1.21864 -0.2542 H 1.31158 2.14527 0.19153 H 0.81422 1.2999 -1.33119 C 0.95036 -1.21861 -0.2542 H 0.81425 -1.29988 -1.33119 H 1.31164 -2.14524 0.19153 C -1.4314 -0.00002 -0.26017 H -1.82319 -0.00002 -1.2779 C -0.95036 1.21861 0.2542 H -1.31164 2.14524 -0.19154 H -0.81425 1.29988 1.33119 C -0.95033 -1.21864 0.2542 H -0.81422 -1.2999 1.33119 H -1.31158 -2.14527 -0.19153 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 1.431399 0.000018 0.260171 2 1 0 1.823190 0.000022 1.277902 3 6 0 0.950327 1.218636 -0.254202 4 1 0 1.311583 2.145274 0.191534 5 1 0 0.814219 1.299897 -1.331185 6 6 0 0.950359 -1.218612 -0.254202 7 1 0 0.814250 -1.299877 -1.331185 8 1 0 1.311636 -2.145241 0.191534 9 6 0 -1.431399 -0.000018 -0.260171 10 1 0 -1.823190 -0.000023 -1.277902 11 6 0 -0.950359 1.218613 0.254202 12 1 0 -1.311636 2.145241 -0.191535 13 1 0 -0.814251 1.299878 1.331185 14 6 0 -0.950326 -1.218637 0.254202 15 1 0 -0.814219 -1.299897 1.331186 16 1 0 -1.311583 -2.145274 -0.191533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090540 0.000000 3 C 1.407494 2.143421 0.000000 4 H 2.149695 2.458464 1.089883 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143419 2.437248 3.412461 2.742501 7 H 2.145464 3.084645 2.742502 3.799352 2.599774 8 H 2.149695 2.458462 3.412461 4.290515 3.799352 9 C 2.909702 3.599725 2.675401 3.511448 2.807071 10 H 3.599725 4.452889 3.197732 4.072879 2.940843 11 C 2.675403 3.197734 1.967507 2.445201 2.373562 12 H 3.511447 4.072879 2.445199 2.651041 2.555908 13 H 2.807072 2.940843 2.373560 2.555909 3.120918 14 C 2.675401 3.197731 3.132292 4.054141 3.459781 15 H 2.807072 2.940843 3.459781 4.205597 4.061891 16 H 3.511448 4.072878 4.054140 5.043465 4.205597 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 2.675402 2.807070 3.511447 0.000000 10 H 3.197733 2.940842 4.072878 1.090540 0.000000 11 C 3.132295 3.459782 4.054141 1.407494 2.143420 12 H 4.054141 4.205595 5.043464 2.149695 2.458463 13 H 3.459782 4.061891 4.205597 2.145464 3.084645 14 C 1.967506 2.373559 2.445198 1.407495 2.143421 15 H 2.373562 3.120918 2.555909 2.145464 3.084645 16 H 2.445202 2.555909 2.651041 2.149695 2.458463 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811272 0.000000 14 C 2.437250 3.412463 2.742504 0.000000 15 H 2.742503 3.799352 2.599775 1.088588 0.000000 16 H 3.412462 4.290515 3.799353 1.089882 1.811272 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 1.431399 0.000019 0.260171 2 1 0 1.823190 0.000023 1.277902 3 6 0 0.950326 1.218637 -0.254202 4 1 0 1.311581 2.145275 0.191534 5 1 0 0.814218 1.299898 -1.331185 6 6 0 0.950360 -1.218611 -0.254202 7 1 0 0.814251 -1.299876 -1.331185 8 1 0 1.311638 -2.145240 0.191534 9 6 0 -1.431399 -0.000019 -0.260171 10 1 0 -1.823190 -0.000024 -1.277902 11 6 0 -0.950360 1.218612 0.254202 12 1 0 -1.311638 2.145240 -0.191535 13 1 0 -0.814252 1.299877 1.331185 14 6 0 -0.950325 -1.218638 0.254202 15 1 0 -0.814218 -1.299898 1.331186 16 1 0 -1.311581 -2.145275 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148395 4.0709681 2.4592909 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 230.6290338160 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=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) = -234.556983027 A.U. after 12 cycles Convg = 0.7032D-08 -V/T = 2.0102 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= 1.25D+02 8.86D+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= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.96D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94236 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831601 0.377857 0.552864 -0.028095 -0.033089 0.552864 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092115 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552864 -0.053272 -0.047611 0.005478 -0.008052 5.092114 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040064 -0.001121 0.148789 -0.009394 -0.023418 -0.021659 12 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 14 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148790 15 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 16 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009394 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055275 -0.000547 -0.040064 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040064 -0.001121 0.148789 -0.009394 4 H -0.000122 -0.000204 0.002173 -0.000048 -0.009394 -0.000789 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023418 -0.002091 6 C 0.375396 0.359563 -0.040064 -0.001121 -0.021659 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577365 0.002173 -0.000048 0.000565 -0.000002 9 C -0.007663 0.002173 4.831602 0.377857 0.552864 -0.028095 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552864 -0.053272 5.092114 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577365 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023418 -0.009394 0.552864 -0.053272 -0.047611 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000789 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040064 -0.007663 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023418 -0.021659 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148790 -0.023418 -0.009394 7 H 0.000066 -0.023418 0.002412 -0.002091 8 H -0.000044 -0.009394 -0.002091 -0.000789 9 C -0.033089 0.552864 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047611 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092116 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114867 3 C -0.330029 4 H 0.144637 5 H 0.150902 6 C -0.330028 7 H 0.150902 8 H 0.144637 9 C -0.045887 10 H 0.114867 11 C -0.330028 12 H 0.144637 13 H 0.150902 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034490 6 C -0.034490 9 C 0.068980 11 C -0.034490 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199730 2 H 0.009252 3 C 0.126315 4 H -0.001759 5 H -0.029317 6 C 0.126315 7 H -0.029317 8 H -0.001759 9 C -0.199729 10 H 0.009252 11 C 0.126315 12 H -0.001759 13 H -0.029317 14 C 0.126315 15 H -0.029318 16 H -0.001759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190477 2 H 0.000000 3 C 0.095238 4 H 0.000000 5 H 0.000000 6 C 0.095239 7 H 0.000000 8 H 0.000000 9 C -0.190477 10 H 0.000000 11 C 0.095239 12 H 0.000000 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0558 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0103 YYYY= -319.8149 ZZZZ= -91.2951 XXXY= -0.0006 XXXZ= 10.2052 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306290338160D+02 E-N=-1.003393262544D+03 KE= 2.321957750762D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.615 0.000 119.563 14.515 0.000 78.977 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 --- -565.5340 -0.0008 -0.0007 -0.0005 21.8420 27.2471 Low frequencies --- 39.6897 194.4980 267.9729 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.5340 194.4980 267.9398 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 4 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 5 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 12 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 13 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 14 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 15 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 16 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 4 5 6 A A A Frequencies -- 375.6135 387.7333 439.3665 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 4 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 5 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 16 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 7 8 9 A A A Frequencies -- 486.9931 518.3569 780.3216 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2473 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 4 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 5 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 6 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 13 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 16 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 10 11 12 A A A Frequencies -- 791.5005 828.5266 882.7252 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4240 0.0000 30.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 4 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 5 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 6 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 7 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 15 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 16 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 13 14 15 A A A Frequencies -- 940.5655 988.7930 990.0074 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1095 0.0000 18.9011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 4 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 5 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 7 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 8 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 9 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 11 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 12 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.19 0.07 0.18 13 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 16 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.19 -0.07 0.18 16 17 18 A A A Frequencies -- 1002.1503 1036.7499 1053.4073 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 4 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 5 1 0.24 -0.23 -0.03 0.07 0.04 0.01 -0.19 -0.01 0.02 6 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 7 1 -0.24 -0.23 0.03 0.07 -0.04 0.01 -0.19 0.01 0.02 8 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.37 0.25 0.05 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 -0.24 0.23 0.03 0.08 0.04 0.01 0.19 0.01 -0.02 16 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 19 20 21 A A A Frequencies -- 1056.0597 1127.1816 1127.5282 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 4 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 5 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 6 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 7 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 8 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 12 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 16 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8391 1260.0166 1271.6605 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3186 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 4 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 5 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 6 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 8 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 13 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 16 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1190 1301.6564 1439.5476 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 5 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 6 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 16 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5587 1549.5188 1550.5103 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 4 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 5 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 6 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 7 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 8 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.0675 1609.5405 3127.8834 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3047 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 4 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 5 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 6 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 7 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 8 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 13 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 15 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 16 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9177 3132.0879 3132.6188 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2943 52.7860 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 4 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 5 1 0.05 -0.01 0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 6 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 7 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 8 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 12 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 13 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 14 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.05 -0.01 0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 16 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6680 3144.9491 3196.4097 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8234 0.0000 11.1865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 8 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 16 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7253 3200.5408 3202.7665 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 5 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.30 -0.14 0.11 -0.30 0.14 -0.11 0.28 -0.13 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 16 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 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 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 -- 399.73540 443.31991 733.84616 X 0.99990 -0.00001 0.01409 Y 0.00001 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07097 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14040 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.51 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.19 1812.88 1829.63 1866.26 1872.79 2071.19 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.03 4524.87 4598.91 4603.69 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882867D-52 -52.054105 -119.859006 Total V=0 0.193280D+14 13.286187 30.592576 Vib (Bot) 0.233994D-64 -64.630796 -148.817908 Vib (Bot) 1 0.102731D+01 0.011701 0.026943 Vib (Bot) 2 0.722042D+00 -0.141437 -0.325671 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463777D+00 -0.333691 -0.768351 Vib (Bot) 5 0.393654D+00 -0.404886 -0.932284 Vib (Bot) 6 0.341361D+00 -0.466786 -1.074814 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165188 Vib (V=0) 0.512266D+01 0.709496 1.633674 Vib (V=0) 1 0.164253D+01 0.215512 0.496235 Vib (V=0) 2 0.137826D+01 0.139332 0.320824 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118197D+01 0.072608 0.167186 Vib (V=0) 5 0.113637D+01 0.055519 0.127837 Vib (V=0) 6 0.110542D+01 0.043525 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129090D+06 5.110894 11.768268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013028 0.000000322 0.000037768 2 1 -0.000004502 0.000000117 -0.000008281 3 6 -0.000000195 0.000029759 -0.000011356 4 1 -0.000001264 -0.000005271 0.000000291 5 1 0.000004263 -0.000000062 0.000003510 6 6 -0.000001401 -0.000029998 -0.000011965 7 1 0.000004559 0.000000114 0.000003750 8 1 -0.000000924 0.000004959 0.000000431 9 6 -0.000012540 -0.000000372 -0.000037246 10 1 0.000004515 -0.000000020 0.000008282 11 6 0.000000945 0.000028739 0.000011642 12 1 0.000000883 -0.000004688 -0.000000511 13 1 -0.000004455 -0.000000064 -0.000003704 14 6 0.000000220 -0.000028304 0.000011976 15 1 -0.000004279 0.000000025 -0.000004015 16 1 0.000001146 0.000004742 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037768 RMS 0.000012517 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 --- -0.13815 0.00299 0.00952 0.01197 0.01294 Eigenvalues --- 0.01682 0.01963 0.02364 0.03261 0.03548 Eigenvalues --- 0.03836 0.04352 0.04706 0.04983 0.05140 Eigenvalues --- 0.06650 0.06966 0.07657 0.08584 0.08922 Eigenvalues --- 0.08997 0.14202 0.15228 0.15233 0.15897 Eigenvalues --- 0.16168 0.19146 0.20999 0.27684 0.32604 Eigenvalues --- 0.41573 0.49400 0.61260 0.64809 0.80464 Eigenvalues --- 0.90079 0.90441 0.90915 1.02092 1.08374 Eigenvalues --- 1.09675 1.19446 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X3 X14 X11 X6 Z6 1 0.48154 0.48153 -0.48153 -0.48153 0.08756 Z11 Z3 Z14 Y9 Y1 1 0.08756 -0.08756 -0.08756 0.07123 0.07123 Angle between quadratic step and forces= 71.48 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.70495 0.00001 0.00000 0.00002 0.00002 2.70497 Y1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Z1 0.49165 0.00004 0.00000 0.00002 0.00002 0.49167 X2 3.44533 0.00000 0.00000 0.00005 0.00005 3.44538 Y2 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Z2 2.41488 -0.00001 0.00000 -0.00003 -0.00003 2.41485 X3 1.79586 0.00000 0.00000 0.00009 0.00009 1.79595 Y3 2.30289 0.00003 0.00000 0.00006 0.00006 2.30295 Z3 -0.48037 -0.00001 0.00000 -0.00004 -0.00004 -0.48041 X4 2.47853 0.00000 0.00000 0.00010 0.00010 2.47864 Y4 4.05398 -0.00001 0.00000 0.00002 0.00002 4.05400 Z4 0.36195 0.00000 0.00000 0.00000 0.00000 0.36194 X5 1.53865 0.00000 0.00000 0.00008 0.00008 1.53873 Y5 2.45645 0.00000 0.00000 0.00005 0.00005 2.45650 Z5 -2.51558 0.00000 0.00000 -0.00003 -0.00003 -2.51560 X6 1.79592 0.00000 0.00000 0.00009 0.00009 1.79601 Y6 -2.30284 -0.00003 0.00000 -0.00006 -0.00006 -2.30290 Z6 -0.48037 -0.00001 0.00000 -0.00004 -0.00004 -0.48041 X7 1.53871 0.00000 0.00000 0.00008 0.00008 1.53879 Y7 -2.45641 0.00000 0.00000 -0.00005 -0.00005 -2.45647 Z7 -2.51558 0.00000 0.00000 -0.00002 -0.00002 -2.51560 X8 2.47863 0.00000 0.00000 0.00010 0.00010 2.47874 Y8 -4.05392 0.00000 0.00000 -0.00002 -0.00002 -4.05394 Z8 0.36195 0.00000 0.00000 0.00000 0.00000 0.36194 X9 -2.70495 -0.00001 0.00000 -0.00002 -0.00002 -2.70497 Y9 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Z9 -0.49165 -0.00004 0.00000 -0.00002 -0.00002 -0.49167 X10 -3.44533 0.00000 0.00000 -0.00005 -0.00005 -3.44538 Y10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Z10 -2.41488 0.00001 0.00000 0.00003 0.00003 -2.41485 X11 -1.79592 0.00000 0.00000 -0.00009 -0.00009 -1.79601 Y11 2.30284 0.00003 0.00000 0.00006 0.00006 2.30290 Z11 0.48037 0.00001 0.00000 0.00004 0.00004 0.48041 X12 -2.47863 0.00000 0.00000 -0.00010 -0.00010 -2.47874 Y12 4.05392 0.00000 0.00000 0.00002 0.00002 4.05394 Z12 -0.36195 0.00000 0.00000 0.00000 0.00000 -0.36194 X13 -1.53871 0.00000 0.00000 -0.00008 -0.00008 -1.53879 Y13 2.45641 0.00000 0.00000 0.00005 0.00005 2.45647 Z13 2.51558 0.00000 0.00000 0.00002 0.00003 2.51560 X14 -1.79586 0.00000 0.00000 -0.00009 -0.00009 -1.79595 Y14 -2.30289 -0.00003 0.00000 -0.00006 -0.00006 -2.30295 Z14 0.48037 0.00001 0.00000 0.00004 0.00004 0.48041 X15 -1.53865 0.00000 0.00000 -0.00008 -0.00008 -1.53873 Y15 -2.45645 0.00000 0.00000 -0.00005 -0.00005 -2.45650 Z15 2.51558 0.00000 0.00000 0.00002 0.00002 2.51560 X16 -2.47853 0.00000 0.00000 -0.00010 -0.00010 -2.47864 Y16 -4.05398 0.00000 0.00000 -0.00002 -0.00002 -4.05400 Z16 -0.36194 0.00000 0.00000 0.00000 0.00000 -0.36194 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-5.231710D-09 Optimization completed. -- Stationary point found. 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