Entering Link 1 = C:\G09W\l1.exe PID= 3952. 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. 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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: IA32W-G09RevA.02 11-Jun-2009 14-Dec-2010 ****************************************** --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------ TSFreq ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97945 1.20463 0.25664 C 1.41259 -0.00233 -0.27766 C 0.97507 -1.20771 0.25683 H 0.82557 1.27701 1.31734 H 1.30463 2.12354 -0.19901 H 1.80432 -0.00314 -1.27967 H 1.29721 -2.12787 -0.19838 H 0.82081 -1.27913 1.31751 C -0.97916 -1.20456 -0.25681 C -1.41266 0.00226 0.27768 C -0.97534 1.20771 -0.25663 H -0.82498 -1.2766 -1.31747 H -1.30433 -2.12363 0.19848 H -1.80457 0.00274 1.27961 H -1.2975 2.12787 0.19864 H -0.82088 1.27917 -1.3173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979453 1.204628 0.256644 2 6 0 1.412592 -0.002325 -0.277664 3 6 0 0.975067 -1.207707 0.256833 4 1 0 0.825567 1.277006 1.317336 5 1 0 1.304632 2.123540 -0.199006 6 1 0 1.804322 -0.003135 -1.279666 7 1 0 1.297208 -2.127873 -0.198376 8 1 0 0.820806 -1.279125 1.317507 9 6 0 -0.979156 -1.204559 -0.256814 10 6 0 -1.412662 0.002257 0.277676 11 6 0 -0.975341 1.207713 -0.256634 12 1 0 -0.824976 -1.276604 -1.317471 13 1 0 -1.304333 -2.123630 0.198481 14 1 0 -1.804573 0.002737 1.279612 15 1 0 -1.297497 2.127872 0.198636 16 1 0 -0.820879 1.279169 -1.317299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389183 0.000000 3 C 2.412339 1.389266 0.000000 4 H 1.074238 2.127278 2.705701 0.000000 5 H 1.075991 2.130057 3.378403 1.801504 0.000000 6 H 2.121167 1.075854 2.121199 3.056328 2.437265 7 H 3.378398 2.130154 1.075963 3.756731 4.251420 8 H 2.705481 2.127205 1.074210 2.556135 3.756598 9 C 3.147057 2.676987 2.020602 3.448643 4.036740 10 C 2.677378 2.879320 2.676882 2.777687 3.480051 11 C 2.021060 2.677099 3.146743 2.392792 2.457710 12 H 3.448234 2.776994 2.392349 4.023360 4.164994 13 H 4.036875 3.479703 2.457231 4.165649 5.000315 14 H 3.200282 3.574253 3.199633 2.922810 4.043671 15 H 2.457691 3.479825 4.036585 2.546147 2.632340 16 H 2.392498 2.776952 3.447878 3.106781 2.545847 6 7 8 9 10 6 H 0.000000 7 H 2.437389 0.000000 8 H 3.056266 1.801453 0.000000 9 C 3.199593 2.457185 2.392469 0.000000 10 C 3.574119 3.479580 2.776971 1.389249 0.000000 11 C 3.199887 4.036584 3.447960 2.412275 1.389194 12 H 2.921705 2.545721 3.106721 1.074223 2.127288 13 H 4.042914 2.631640 2.545903 1.075976 2.130118 14 H 4.424258 4.042894 2.921852 2.121198 1.075858 15 H 4.043247 5.000148 4.164938 3.378442 2.130199 16 H 2.921883 4.164879 4.022711 2.705288 2.127124 11 12 13 14 15 11 C 0.000000 12 H 2.705516 0.000000 13 H 3.378345 1.801485 0.000000 14 H 2.121237 3.056332 2.437318 0.000000 15 H 1.075987 3.756636 4.251507 2.437588 0.000000 16 H 1.074232 2.555776 3.756376 3.056285 1.801533 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 0.979451 1.204630 0.256644 2 6 0 1.412592 -0.002322 -0.277664 3 6 0 0.975069 -1.207705 0.256833 4 1 0 0.825565 1.277008 1.317336 5 1 0 1.304628 2.123542 -0.199006 6 1 0 1.804322 -0.003132 -1.279666 7 1 0 1.297212 -2.127871 -0.198376 8 1 0 0.820809 -1.279123 1.317507 9 6 0 -0.979154 -1.204561 -0.256814 10 6 0 -1.412662 0.002254 0.277676 11 6 0 -0.975343 1.207711 -0.256634 12 1 0 -0.824974 -1.276606 -1.317471 13 1 0 -1.304329 -2.123632 0.198481 14 1 0 -1.804573 0.002734 1.279612 15 1 0 -1.297501 2.127870 0.198636 16 1 0 -0.820881 1.279167 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908749 4.0326886 2.4712977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7514599553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687201. SCF Done: E(RHF) = -231.619322431 A.U. after 10 cycles Convg = 0.8796D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.17D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.78D-08 6.73D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-09 9.76D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.46D-10 2.96D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.63D-12 5.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.54D-14 8.60D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03229 -0.95519 -0.87206 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50791 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33703 -0.28111 Alpha virt. eigenvalues -- 0.14419 0.20666 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34106 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57360 0.88002 0.88838 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98266 1.06961 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12132 1.14689 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28956 1.29578 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40627 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45971 1.48858 1.61266 1.62737 1.67682 Alpha virt. eigenvalues -- 1.77715 1.95819 2.00046 2.28242 2.30788 Alpha virt. eigenvalues -- 2.75397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372865 0.438558 -0.112839 0.397082 0.387650 -0.042381 2 C 0.438558 5.303663 0.438342 -0.049736 -0.044505 0.407689 3 C -0.112839 0.438342 5.373047 0.000552 0.003386 -0.042386 4 H 0.397082 -0.049736 0.000552 0.474370 -0.024081 0.002275 5 H 0.387650 -0.044505 0.003386 -0.024081 0.471786 -0.002381 6 H -0.042381 0.407689 -0.042386 0.002275 -0.002381 0.468749 7 H 0.003385 -0.044480 0.387648 -0.000042 -0.000062 -0.002378 8 H 0.000556 -0.049746 0.397075 0.001855 -0.000042 0.002275 9 C -0.018446 -0.055766 0.093484 0.000460 0.000187 0.000216 10 C -0.055692 -0.052597 -0.055786 -0.006374 0.001081 0.000010 11 C 0.093220 -0.055742 -0.018459 -0.020956 -0.010525 0.000217 12 H 0.000460 -0.006382 -0.020995 -0.000005 -0.000011 0.000398 13 H 0.000187 0.001082 -0.010554 -0.000011 0.000000 -0.000016 14 H 0.000216 0.000010 0.000216 0.000396 -0.000016 0.000004 15 H -0.010526 0.001080 0.000187 -0.000562 -0.000291 -0.000016 16 H -0.020976 -0.006384 0.000461 0.000957 -0.000562 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018446 -0.055692 0.093220 0.000460 2 C -0.044480 -0.049746 -0.055766 -0.052597 -0.055742 -0.006382 3 C 0.387648 0.397075 0.093484 -0.055786 -0.018459 -0.020995 4 H -0.000042 0.001855 0.000460 -0.006374 -0.020956 -0.000005 5 H -0.000062 -0.000042 0.000187 0.001081 -0.010525 -0.000011 6 H -0.002378 0.002275 0.000216 0.000010 0.000217 0.000398 7 H 0.471760 -0.024073 -0.010560 0.001083 0.000187 -0.000562 8 H -0.024073 0.474401 -0.020985 -0.006379 0.000461 0.000958 9 C -0.010560 -0.020985 5.373002 0.438343 -0.112853 0.397077 10 C 0.001083 -0.006379 0.438343 5.303651 0.438552 -0.049732 11 C 0.000187 0.000461 -0.112853 0.438552 5.372888 0.000556 12 H -0.000562 0.000958 0.397077 -0.049732 0.000556 0.474385 13 H -0.000291 -0.000562 0.387650 -0.044489 0.003386 -0.024072 14 H -0.000016 0.000397 -0.042382 0.407684 -0.042366 0.002274 15 H 0.000000 -0.000011 0.003385 -0.044477 0.387655 -0.000042 16 H -0.000011 -0.000005 0.000554 -0.049771 0.397094 0.001856 13 14 15 16 1 C 0.000187 0.000216 -0.010526 -0.020976 2 C 0.001082 0.000010 0.001080 -0.006384 3 C -0.010554 0.000216 0.000187 0.000461 4 H -0.000011 0.000396 -0.000562 0.000957 5 H 0.000000 -0.000016 -0.000291 -0.000562 6 H -0.000016 0.000004 -0.000016 0.000397 7 H -0.000291 -0.000016 0.000000 -0.000011 8 H -0.000562 0.000397 -0.000011 -0.000005 9 C 0.387650 -0.042382 0.003385 0.000554 10 C -0.044489 0.407684 -0.044477 -0.049771 11 C 0.003386 -0.042366 0.387655 0.397094 12 H -0.024072 0.002274 -0.000042 0.001856 13 H 0.471759 -0.002379 -0.000062 -0.000042 14 H -0.002379 0.468729 -0.002378 0.002275 15 H -0.000062 -0.002378 0.471739 -0.024075 16 H -0.000042 0.002275 -0.024075 0.474408 Mulliken atomic charges: 1 1 C -0.433319 2 C -0.225087 3 C -0.433380 4 H 0.223821 5 H 0.218385 6 H 0.207329 7 H 0.218414 8 H 0.223825 9 C -0.433367 10 C -0.225107 11 C -0.433314 12 H 0.223836 13 H 0.218413 14 H 0.207335 15 H 0.218394 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008887 2 C -0.017759 3 C 0.008859 9 C 0.008882 10 C -0.017772 11 C 0.008903 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084206 2 C -0.212322 3 C 0.084127 4 H -0.009700 5 H 0.017987 6 H 0.027425 7 H 0.017977 8 H -0.009725 9 C 0.084227 10 C -0.212330 11 C 0.084125 12 H -0.009719 13 H 0.017968 14 H 0.027438 15 H 0.018031 16 H -0.009714 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092492 2 C -0.184897 3 C 0.092379 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092476 10 C -0.184893 11 C 0.092443 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6424 ZZ= -36.8762 XY= 0.0150 XZ= -2.0249 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4090 YY= 3.3214 ZZ= 2.0876 XY= 0.0150 XZ= -2.0249 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0004 ZZZ= 0.0003 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0019 XZZ= 0.0012 YZZ= 0.0003 YYZ= 0.0004 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7381 YYYY= -308.2096 ZZZZ= -86.4937 XXXY= 0.1025 XXXZ= -13.2388 YYYX= 0.0290 YYYZ= 0.0211 ZZZX= -2.6525 ZZZY= 0.0067 XXYY= -111.4927 XXZZ= -73.4757 YYZZ= -68.8227 XXYZ= 0.0085 YYXZ= -4.0258 ZZXY= 0.0056 N-N= 2.317514599553D+02 E-N=-1.001843861542D+03 KE= 2.312268099532D+02 Exact polarizability: 64.164 0.015 70.944 -5.797 0.010 49.764 Approx polarizability: 63.865 0.013 69.198 -7.394 0.013 45.876 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 --- -817.8953 -5.8947 0.0001 0.0006 0.0006 1.9491 Low frequencies --- 3.7426 209.4315 395.7452 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0369365 2.5567758 0.4526168 Diagonal vibrational hyperpolarizability: -0.0043345 -0.0491759 0.0007149 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 -- -817.8953 209.4315 395.7452 Red. masses -- 9.8842 2.2190 6.7641 Frc consts -- 3.8957 0.0573 0.6242 IR Inten -- 5.8415 1.5734 0.0000 Raman Activ -- 0.0003 0.0000 16.9451 Depolar (P) -- 0.2915 0.6177 0.3825 Depolar (U) -- 0.4515 0.7636 0.5534 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.24 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 13 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1113 421.9685 497.0143 Red. masses -- 4.3756 1.9981 1.8038 Frc consts -- 0.4528 0.2096 0.2625 IR Inten -- 0.0006 6.3591 0.0000 Raman Activ -- 17.2313 0.0011 3.8803 Depolar (P) -- 0.7500 0.7452 0.5428 Depolar (U) -- 0.8571 0.8540 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.03 -0.36 0.08 5 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 6 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 12 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9601 574.6379 876.1301 Red. masses -- 1.5776 2.6373 1.6025 Frc consts -- 0.2591 0.5131 0.7248 IR Inten -- 1.2901 0.0000 171.3661 Raman Activ -- 0.0000 36.1811 0.0030 Depolar (P) -- 0.6877 0.7495 0.7216 Depolar (U) -- 0.8149 0.8568 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 13 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6032 905.0885 909.5140 Red. masses -- 1.3911 1.1814 1.1446 Frc consts -- 0.6298 0.5702 0.5579 IR Inten -- 0.0525 30.1974 0.0012 Raman Activ -- 9.7603 0.0001 0.7402 Depolar (P) -- 0.7224 0.5705 0.7500 Depolar (U) -- 0.8388 0.7266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 4 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 5 1 0.30 0.02 0.15 -0.42 0.02 -0.17 0.21 0.11 0.26 6 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.30 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 13 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 14 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.20 -0.11 0.25 16 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.0412 1087.2478 1097.1512 Red. masses -- 1.2973 1.9461 1.2731 Frc consts -- 0.7937 1.3554 0.9029 IR Inten -- 3.4974 0.0000 38.5256 Raman Activ -- 0.0000 36.3066 0.0000 Depolar (P) -- 0.2842 0.1281 0.7411 Depolar (U) -- 0.4426 0.2271 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 5 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 6 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 7 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 8 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 9 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 13 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 14 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 15 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3738 1135.4023 1137.1335 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7604 1.2931 0.7817 IR Inten -- 0.0000 4.2897 2.7702 Raman Activ -- 3.5547 0.0000 0.0000 Depolar (P) -- 0.7500 0.5289 0.4737 Depolar (U) -- 0.8571 0.6918 0.6429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 5 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 6 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 -0.16 0.10 0.31 0.26 -0.10 0.24 0.12 -0.06 8 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 9 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 -0.24 0.12 0.06 14 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 0.26 0.16 -0.10 0.31 0.26 -0.10 0.24 0.12 -0.06 16 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8690 1221.8310 1247.1781 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0052 1.0299 1.1300 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9565 12.5511 7.7188 Depolar (P) -- 0.6641 0.0858 0.7500 Depolar (U) -- 0.7981 0.1580 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 5 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 6 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.00 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.07 -0.09 14 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1266.9678 1367.9195 1391.5983 Red. masses -- 1.3424 1.4595 1.8727 Frc consts -- 1.2696 1.6091 2.1367 IR Inten -- 6.1841 2.9399 0.0000 Raman Activ -- 0.0001 0.0000 23.8731 Depolar (P) -- 0.7043 0.5005 0.2105 Depolar (U) -- 0.8265 0.6671 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9640 1414.4487 1575.2772 Red. masses -- 1.3652 1.9623 1.4004 Frc consts -- 1.6036 2.3131 2.0474 IR Inten -- 0.0001 1.1740 4.9209 Raman Activ -- 26.1141 0.0023 0.0000 Depolar (P) -- 0.7500 0.7447 0.2216 Depolar (U) -- 0.8571 0.8537 0.3628 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 6 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.08 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9754 1677.7361 1679.4541 Red. masses -- 1.2438 1.4327 1.2233 Frc consts -- 1.8900 2.3760 2.0328 IR Inten -- 0.0000 0.1976 11.5192 Raman Activ -- 18.3294 0.0026 0.0000 Depolar (P) -- 0.7500 0.7497 0.7489 Depolar (U) -- 0.8571 0.8569 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 0.07 0.33 -0.05 5 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 6 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.30 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 0.07 -0.32 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 12 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 13 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.05 31 32 33 A A A Frequencies -- 1680.6968 1732.1063 3299.2821 Red. masses -- 1.2187 2.5189 1.0605 Frc consts -- 2.0282 4.4526 6.8012 IR Inten -- 0.0000 0.0000 18.5449 Raman Activ -- 18.7454 3.3498 1.1224 Depolar (P) -- 0.7470 0.7500 0.7490 Depolar (U) -- 0.8552 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 -0.02 0.12 0.03 -0.01 -0.03 -0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 -0.01 -0.05 0.03 0.02 0.11 -0.03 0.00 0.02 -0.01 4 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.30 5 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.12 0.37 -0.19 6 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 7 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.09 -0.27 -0.14 8 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.20 9 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 -0.01 0.03 -0.01 12 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.21 13 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.09 0.27 -0.14 14 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.12 -0.37 -0.19 16 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.30 34 35 36 A A A Frequencies -- 3299.8265 3304.0587 3306.1769 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7934 6.8406 6.8079 IR Inten -- 0.4366 0.0531 42.0949 Raman Activ -- 47.5640 147.6616 0.1646 Depolar (P) -- 0.7497 0.2731 0.3682 Depolar (U) -- 0.8570 0.4290 0.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 4 1 0.05 -0.01 -0.28 0.04 -0.01 -0.24 0.05 -0.02 -0.33 5 1 -0.09 -0.27 0.14 -0.11 -0.30 0.16 -0.11 -0.30 0.16 6 1 -0.02 0.00 0.04 0.14 0.00 -0.36 -0.01 0.00 0.02 7 1 0.12 -0.36 -0.19 -0.10 0.29 0.15 0.11 -0.32 -0.17 8 1 -0.06 -0.01 0.35 0.04 0.01 -0.22 -0.06 -0.02 0.34 9 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 12 1 -0.06 0.02 0.36 -0.04 0.01 0.21 0.06 -0.02 -0.34 13 1 0.13 0.37 -0.19 0.10 0.28 -0.14 -0.11 -0.32 0.17 14 1 -0.02 0.00 0.04 -0.14 0.00 0.36 0.00 0.00 -0.01 15 1 -0.09 0.27 0.14 0.11 -0.31 -0.16 0.10 -0.30 -0.16 16 1 0.05 0.01 -0.28 -0.04 -0.01 0.24 -0.05 -0.01 0.33 37 38 39 A A A Frequencies -- 3316.8640 3319.4744 3372.6475 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0501 7.0340 7.4700 IR Inten -- 26.6505 0.0022 6.2371 Raman Activ -- 0.0182 321.2717 0.0331 Depolar (P) -- 0.1479 0.1401 0.6367 Depolar (U) -- 0.2577 0.2458 0.7780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.37 5 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.30 0.14 6 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 0.08 0.04 -0.04 0.13 0.06 0.10 -0.28 -0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.27 0.06 0.03 -0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 13 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 14 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.30 -0.14 16 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.2645 3378.6396 3383.1471 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4896 7.5002 IR Inten -- 0.0017 0.0187 43.2564 Raman Activ -- 124.2613 93.7108 0.0394 Depolar (P) -- 0.6454 0.7475 0.7448 Depolar (U) -- 0.7845 0.8555 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 4 1 -0.06 0.03 0.39 -0.05 0.02 0.33 0.05 -0.03 -0.36 5 1 -0.11 -0.31 0.15 -0.08 -0.25 0.12 0.09 0.26 -0.13 6 1 -0.06 0.00 0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 7 1 -0.08 0.25 0.12 0.10 -0.31 -0.15 0.09 -0.28 -0.13 8 1 -0.05 -0.02 0.30 0.06 0.03 -0.41 0.06 0.03 -0.37 9 6 -0.01 -0.03 0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.01 0.02 0.03 0.01 -0.02 -0.05 -0.01 0.02 0.04 12 1 0.07 -0.03 -0.40 0.05 -0.02 -0.32 0.06 -0.03 -0.37 13 1 0.11 0.32 -0.16 0.08 0.23 -0.11 0.09 0.27 -0.13 14 1 0.06 0.00 -0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 15 1 0.08 -0.24 -0.12 -0.11 0.32 0.15 0.09 -0.26 -0.13 16 1 0.05 0.02 -0.29 -0.06 -0.03 0.42 0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 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 -- 393.11487 447.52804 730.28079 X 0.99990 0.00104 -0.01381 Y -0.00104 1.00000 0.00002 Z 0.01381 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19354 0.11860 Rotational constants (GHZ): 4.59087 4.03269 2.47130 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.9 (Joules/Mol) 95.77124 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.32 569.39 603.01 607.12 715.09 (Kelvin) 759.62 826.77 1260.55 1261.23 1302.22 1308.59 1466.17 1564.31 1578.55 1593.26 1633.59 1636.08 1675.98 1757.94 1794.41 1822.88 1968.13 2002.20 2031.50 2035.07 2266.47 2310.64 2413.89 2416.36 2418.14 2492.11 4746.93 4747.71 4753.80 4756.85 4772.22 4775.98 4852.48 4860.56 4861.10 4867.59 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.851 73.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.890 7.782 Vibration 1 0.642 1.826 2.049 Vibration 2 0.762 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815599D-57 -57.088523 -131.451183 Total V=0 0.129479D+14 13.112200 30.191956 Vib (Bot) 0.217479D-69 -69.662582 -160.404023 Vib (Bot) 1 0.948575D+00 -0.022928 -0.052795 Vib (Bot) 2 0.451780D+00 -0.345073 -0.794560 Vib (Bot) 3 0.419241D+00 -0.377536 -0.869310 Vib (Bot) 4 0.415493D+00 -0.381436 -0.878290 Vib (Bot) 5 0.331556D+00 -0.479443 -1.103958 Vib (Bot) 6 0.303494D+00 -0.517850 -1.192394 Vib (Bot) 7 0.266602D+00 -0.574136 -1.321998 Vib (V=0) 0.345256D+01 0.538141 1.239117 Vib (V=0) 1 0.157228D+01 0.196531 0.452530 Vib (V=0) 2 0.117387D+01 0.069621 0.160309 Vib (V=0) 3 0.115251D+01 0.061643 0.141938 Vib (V=0) 4 0.115010D+01 0.060737 0.139852 Vib (V=0) 5 0.109994D+01 0.041369 0.095257 Vib (V=0) 6 0.108490D+01 0.035390 0.081488 Vib (V=0) 7 0.106664D+01 0.028016 0.064510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128310D+06 5.108261 11.762206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026265 0.000002782 0.000015864 2 6 -0.000016907 0.000013913 -0.000046410 3 6 -0.000065182 -0.000016562 0.000006146 4 1 -0.000028151 -0.000004710 -0.000004407 5 1 -0.000013552 0.000004389 0.000002242 6 1 -0.000000700 0.000003736 -0.000001797 7 1 0.000011207 -0.000016416 -0.000006632 8 1 -0.000010531 -0.000010521 0.000024561 9 6 0.000092967 -0.000040295 0.000004561 10 6 0.000020001 0.000056130 0.000056996 11 6 -0.000024510 -0.000001666 -0.000034093 12 1 -0.000003323 -0.000001565 -0.000013319 13 1 -0.000007688 -0.000011476 -0.000003285 14 1 0.000003747 0.000006251 -0.000002703 15 1 0.000005893 -0.000003695 0.000004258 16 1 0.000010463 0.000019704 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092967 RMS 0.000025141 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 --- -0.28935 0.00359 0.01203 0.01544 0.01582 Eigenvalues --- 0.02346 0.02413 0.03179 0.03515 0.04118 Eigenvalues --- 0.04488 0.05139 0.05553 0.06031 0.06081 Eigenvalues --- 0.08185 0.09063 0.10241 0.10573 0.10629 Eigenvalues --- 0.11342 0.17518 0.17941 0.18297 0.19030 Eigenvalues --- 0.19107 0.24829 0.25958 0.31225 0.36054 Eigenvalues --- 0.45864 0.54202 0.68507 0.72704 0.90155 Eigenvalues --- 1.01491 1.01913 1.02353 1.11844 1.23957 Eigenvalues --- 1.24673 1.36242 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X3 X11 X9 X1 Y2 1 -0.47681 -0.47679 0.47659 0.47658 0.13418 Y10 Z9 Z3 Z11 Z1 1 0.13417 0.07264 -0.07261 -0.07257 0.07252 Angle between quadratic step and forces= 62.30 degrees. Linear search not attempted -- first point. TrRot= 0.000015 -0.000003 -0.000013 -0.000001 0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.85090 0.00003 0.00000 -0.00038 -0.00036 1.85054 Y1 2.27642 0.00000 0.00000 -0.00018 -0.00019 2.27623 Z1 0.48499 0.00002 0.00000 0.00011 0.00009 0.48508 X2 2.66941 -0.00002 0.00000 -0.00024 -0.00023 2.66918 Y2 -0.00439 0.00001 0.00000 0.00007 0.00006 -0.00433 Z2 -0.52471 -0.00005 0.00000 -0.00014 -0.00016 -0.52487 X3 1.84261 -0.00007 0.00000 -0.00040 -0.00038 1.84223 Y3 -2.28224 -0.00002 0.00000 -0.00018 -0.00018 -2.28242 Z3 0.48534 0.00001 0.00000 -0.00018 -0.00020 0.48514 X4 1.56010 -0.00003 0.00000 -0.00110 -0.00107 1.55902 Y4 2.41319 0.00000 0.00000 -0.00060 -0.00060 2.41259 Z4 2.48940 0.00000 0.00000 0.00003 0.00001 2.48942 X5 2.46540 -0.00001 0.00000 -0.00065 -0.00063 2.46477 Y5 4.01291 0.00000 0.00000 0.00013 0.00012 4.01303 Z5 -0.37607 0.00000 0.00000 0.00060 0.00058 -0.37549 X6 3.40967 0.00000 0.00000 -0.00017 -0.00016 3.40952 Y6 -0.00592 0.00000 0.00000 0.00021 0.00020 -0.00573 Z6 -2.41822 0.00000 0.00000 -0.00010 -0.00012 -2.41834 X7 2.45137 0.00001 0.00000 0.00010 0.00011 2.45148 Y7 -4.02110 -0.00002 0.00000 -0.00007 -0.00008 -4.02117 Z7 -0.37488 -0.00001 0.00000 -0.00024 -0.00026 -0.37513 X8 1.55110 -0.00001 0.00000 -0.00001 0.00001 1.55111 Y8 -2.41720 -0.00001 0.00000 -0.00036 -0.00037 -2.41756 Z8 2.48973 0.00002 0.00000 -0.00007 -0.00009 2.48964 X9 -1.85034 0.00009 0.00000 0.00062 0.00063 -1.84971 Y9 -2.27629 -0.00004 0.00000 -0.00007 -0.00007 -2.27636 Z9 -0.48531 0.00000 0.00000 0.00030 0.00030 -0.48501 X10 -2.66954 0.00002 0.00000 0.00040 0.00041 -2.66913 Y10 0.00427 0.00006 0.00000 0.00027 0.00027 0.00454 Z10 0.52473 0.00006 0.00000 0.00009 0.00009 0.52482 X11 -1.84313 -0.00002 0.00000 0.00016 0.00018 -1.84295 Y11 2.28225 0.00000 0.00000 0.00005 0.00005 2.28230 Z11 -0.48497 -0.00003 0.00000 -0.00034 -0.00034 -0.48531 X12 -1.55898 0.00000 0.00000 -0.00007 -0.00006 -1.55904 Y12 -2.41243 0.00000 0.00000 -0.00019 -0.00019 -2.41262 Z12 -2.48966 -0.00001 0.00000 0.00017 0.00016 -2.48950 X13 -2.46483 -0.00001 0.00000 0.00012 0.00013 -2.46470 Y13 -4.01308 -0.00001 0.00000 0.00006 0.00006 -4.01302 Z13 0.37507 0.00000 0.00000 0.00033 0.00033 0.37540 X14 -3.41015 0.00000 0.00000 0.00067 0.00069 -3.40946 Y14 0.00517 0.00001 0.00000 0.00057 0.00057 0.00574 Z14 2.41812 0.00000 0.00000 0.00018 0.00018 2.41829 X15 -2.45191 0.00001 0.00000 0.00046 0.00048 -2.45143 Y15 4.02110 0.00000 0.00000 0.00009 0.00009 4.02119 Z15 0.37537 0.00000 0.00000 -0.00024 -0.00025 0.37512 X16 -1.55124 0.00001 0.00000 0.00024 0.00025 -1.55098 Y16 2.41728 0.00002 0.00000 0.00025 0.00025 2.41753 Z16 -2.48933 0.00000 0.00000 -0.00031 -0.00032 -2.48966 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.430218D-07 Optimization completed. -- Stationary point found. 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marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 15:37:46 2010.