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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: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %chk=F:\ines\computational labs\module 3\cope rearangement\reactants and product s\reactants\cianti2\ciantiopti631dfrequency.chk ------------------------------------ # freq hf/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=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; ------------------------ Ciantiopti631gdfrequency ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.98206 0.22227 -0.13261 C 1.87693 -0.44183 0.14395 C 0.55446 0.18007 0.50175 C -0.55446 -0.18007 -0.50175 C -1.87693 0.44183 -0.14395 C -2.98206 -0.22227 0.13261 H -0.25078 0.15698 -1.49065 H 3.89708 -0.28384 -0.38481 H 3.01816 1.29859 -0.1147 H 1.89519 -1.52107 0.11241 H 0.66217 1.25983 0.55763 H 0.25078 -0.15698 1.49065 H -0.66217 -1.25983 -0.55763 H -1.89519 1.52107 -0.11241 H -3.89708 0.28384 0.38481 H -3.01816 -1.29859 0.1147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982063 0.222274 -0.132613 2 6 0 1.876928 -0.441827 0.143945 3 6 0 0.554464 0.180069 0.501753 4 6 0 -0.554464 -0.180069 -0.501753 5 6 0 -1.876928 0.441827 -0.143945 6 6 0 -2.982063 -0.222274 0.132613 7 1 0 -0.250778 0.156980 -1.490649 8 1 0 3.897079 -0.283839 -0.384807 9 1 0 3.018161 1.298587 -0.114704 10 1 0 1.895189 -1.521071 0.112411 11 1 0 0.662170 1.259829 0.557633 12 1 0 0.250778 -0.156980 1.490649 13 1 0 -0.662170 -1.259829 -0.557633 14 1 0 -1.895189 1.521071 -0.112411 15 1 0 -3.897079 0.283839 0.384807 16 1 0 -3.018161 -1.298587 0.114704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318650 0.000000 3 C 2.509470 1.504556 0.000000 4 C 3.578431 2.529251 1.538325 0.000000 5 C 4.863962 3.867189 2.529251 1.504556 0.000000 6 C 5.986549 4.863962 3.578431 2.509470 1.318650 7 H 3.507105 2.749109 2.149096 1.088000 2.130519 8 H 1.075642 2.094171 3.489165 4.454288 5.824411 9 H 1.077067 2.097225 2.775050 3.885856 4.969586 10 H 2.068957 1.079860 2.200684 2.859421 4.259994 11 H 2.633413 2.131292 1.086556 2.162361 2.758325 12 H 3.199802 2.130519 1.088000 2.149096 2.749109 13 H 3.956982 2.758325 2.162361 1.086556 2.131292 14 H 5.047264 4.259994 2.859421 2.200684 1.079860 15 H 6.898849 5.824411 4.454288 3.489165 2.094171 16 H 6.194907 4.969586 3.885856 2.775050 2.097225 6 7 8 9 10 6 C 0.000000 7 H 3.199802 0.000000 8 H 6.898849 4.315313 0.000000 9 H 6.194907 3.725916 1.830170 0.000000 10 H 5.047264 3.160828 2.405314 3.043537 0.000000 11 H 3.956982 2.499042 3.706176 2.450353 3.074405 12 H 3.507105 3.039452 4.102309 3.514860 2.542513 13 H 2.633413 1.745597 4.665746 4.504055 2.656557 14 H 2.068957 2.542513 6.073078 4.918385 4.865403 15 H 1.075642 4.102309 7.852609 7.007123 6.073078 16 H 1.077067 3.514860 7.007123 6.575342 4.918385 11 12 13 14 15 11 H 0.000000 12 H 1.745597 0.000000 13 H 3.057184 2.499042 0.000000 14 H 2.656557 3.160828 3.074405 0.000000 15 H 4.665746 4.315313 3.706176 2.405314 0.000000 16 H 4.504055 3.725916 2.450353 3.043537 1.830170 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982063 0.222274 -0.132613 2 6 0 1.876928 -0.441827 0.143945 3 6 0 0.554464 0.180069 0.501753 4 6 0 -0.554464 -0.180069 -0.501753 5 6 0 -1.876928 0.441827 -0.143945 6 6 0 -2.982063 -0.222274 0.132613 7 1 0 -0.250778 0.156980 -1.490649 8 1 0 3.897079 -0.283839 -0.384807 9 1 0 3.018161 1.298587 -0.114704 10 1 0 1.895189 -1.521071 0.112411 11 1 0 0.662170 1.259829 0.557633 12 1 0 0.250778 -0.156980 1.490649 13 1 0 -0.662170 -1.259829 -0.557633 14 1 0 -1.895189 1.521071 -0.112411 15 1 0 -3.897079 0.283839 0.384807 16 1 0 -3.018161 -1.298587 0.114704 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5533765 1.3478323 1.3273456 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 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 212.8401635453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 205 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= 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19514450. SCF Done: E(RHF) = -232.983319006 A.U. after 12 cycles Convg = 0.1899D-08 -V/T = 2.0006 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 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=19459265. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 6.67D-14 3.33D-08 XBig12= 2.13D+01 2.62D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-14 3.33D-08 XBig12= 1.01D+00 2.10D-01. 3 vectors produced by pass 2 Test12= 6.67D-14 3.33D-08 XBig12= 1.85D-01 1.48D-01. 3 vectors produced by pass 3 Test12= 6.67D-14 3.33D-08 XBig12= 7.18D-03 1.31D-02. 3 vectors produced by pass 4 Test12= 6.67D-14 3.33D-08 XBig12= 2.68D-04 3.07D-03. 3 vectors produced by pass 5 Test12= 6.67D-14 3.33D-08 XBig12= 4.58D-06 3.79D-04. 3 vectors produced by pass 6 Test12= 6.67D-14 3.33D-08 XBig12= 5.82D-08 4.37D-05. 3 vectors produced by pass 7 Test12= 6.67D-14 3.33D-08 XBig12= 8.92D-10 6.11D-06. 3 vectors produced by pass 8 Test12= 6.67D-14 3.33D-08 XBig12= 9.45D-12 5.31D-07. 3 vectors produced by pass 9 Test12= 6.67D-14 3.33D-08 XBig12= 1.58D-13 1.15D-07. 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=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=19459457. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 4.60D-02 4.92D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.06D-03 1.31D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.49D-05 1.11D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 6.03D-07 1.07D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.59D-09 9.86D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.99D-11 1.17D-06. 22 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.05D-13 8.23D-08. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.35D-15 6.34D-09. Inverted reduced A of dimension 169 with in-core refinement. Isotropic polarizability for W= 0.000000 60.95 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22768 -11.22768 -11.22463 -11.22406 -11.21505 Alpha occ. eigenvalues -- -11.21505 -1.09612 -1.04885 -0.97266 -0.86377 Alpha occ. eigenvalues -- -0.76105 -0.75211 -0.65209 -0.63261 -0.60881 Alpha occ. eigenvalues -- -0.56436 -0.56206 -0.52829 -0.49785 -0.48374 Alpha occ. eigenvalues -- -0.46770 -0.36647 -0.35163 Alpha virt. eigenvalues -- 0.18545 0.19086 0.25159 0.26082 0.27457 Alpha virt. eigenvalues -- 0.29984 0.30057 0.30903 0.34057 0.34625 Alpha virt. eigenvalues -- 0.35214 0.36536 0.41722 0.46614 0.49385 Alpha virt. eigenvalues -- 0.54768 0.55382 0.67738 0.71167 0.74311 Alpha virt. eigenvalues -- 0.74363 0.76205 0.81345 0.82679 0.83039 Alpha virt. eigenvalues -- 0.88775 0.92110 0.92803 0.94021 0.96365 Alpha virt. eigenvalues -- 0.98531 1.01624 1.04059 1.11883 1.11914 Alpha virt. eigenvalues -- 1.14603 1.15850 1.17528 1.18372 1.20868 Alpha virt. eigenvalues -- 1.20930 1.24454 1.24546 1.25789 1.35202 Alpha virt. eigenvalues -- 1.42271 1.43602 1.56806 1.56837 1.58796 Alpha virt. eigenvalues -- 1.64240 1.74216 1.77079 1.88698 1.89522 Alpha virt. eigenvalues -- 1.96550 2.00349 2.05750 2.16799 2.22584 Alpha virt. eigenvalues -- 2.23579 2.26708 2.31391 2.31400 2.34339 Alpha virt. eigenvalues -- 2.42439 2.46652 2.54477 2.58300 2.60196 Alpha virt. eigenvalues -- 2.70834 2.71498 2.76814 2.81512 2.86659 Alpha virt. eigenvalues -- 2.95714 2.98088 3.17113 3.17160 3.23325 Alpha virt. eigenvalues -- 3.31783 4.54493 4.56513 4.62050 4.75191 Alpha virt. eigenvalues -- 4.82345 4.94996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026328 0.663784 -0.044937 -0.001712 -0.000045 -0.000001 2 C 0.663784 4.927379 0.359180 -0.056705 0.004628 -0.000045 3 C -0.044937 0.359180 5.095191 0.329700 -0.056705 -0.001712 4 C -0.001712 -0.056705 0.329700 5.095191 0.359180 -0.044937 5 C -0.000045 0.004628 -0.056705 0.359180 4.927379 0.663784 6 C -0.000001 -0.000045 -0.001712 -0.044937 0.663784 5.026328 7 H 0.000912 0.000286 -0.047133 0.395405 -0.040314 -0.000476 8 H 0.396054 -0.038077 0.003037 -0.000109 0.000002 0.000000 9 H 0.397283 -0.043721 -0.004447 0.000153 -0.000006 0.000000 10 H -0.037830 0.391077 -0.041294 -0.001272 -0.000065 0.000003 11 H 0.000584 -0.046792 0.401128 -0.039590 -0.001842 0.000307 12 H -0.000476 -0.040314 0.395405 -0.047133 0.000286 0.000912 13 H 0.000307 -0.001842 -0.039590 0.401128 -0.046792 0.000584 14 H 0.000003 -0.000065 -0.001272 -0.041294 0.391077 -0.037830 15 H 0.000000 0.000002 -0.000109 0.003037 -0.038077 0.396054 16 H 0.000000 -0.000006 0.000153 -0.004447 -0.043721 0.397283 7 8 9 10 11 12 1 C 0.000912 0.396054 0.397283 -0.037830 0.000584 -0.000476 2 C 0.000286 -0.038077 -0.043721 0.391077 -0.046792 -0.040314 3 C -0.047133 0.003037 -0.004447 -0.041294 0.401128 0.395405 4 C 0.395405 -0.000109 0.000153 -0.001272 -0.039590 -0.047133 5 C -0.040314 0.000002 -0.000006 -0.000065 -0.001842 0.000286 6 C -0.000476 0.000000 0.000000 0.000003 0.000307 0.000912 7 H 0.538652 -0.000022 0.000046 0.000334 -0.001723 0.004766 8 H -0.000022 0.496524 -0.028385 -0.003674 0.000096 -0.000124 9 H 0.000046 -0.028385 0.502411 0.003514 0.002944 0.000099 10 H 0.000334 -0.003674 0.003514 0.507721 0.003282 -0.000641 11 H -0.001723 0.000096 0.002944 0.003282 0.534785 -0.026217 12 H 0.004766 -0.000124 0.000099 -0.000641 -0.026217 0.538652 13 H -0.026217 0.000001 0.000005 0.001661 0.003865 -0.001723 14 H -0.000641 0.000000 0.000000 0.000001 0.001661 0.000334 15 H -0.000124 0.000000 0.000000 0.000000 0.000001 -0.000022 16 H 0.000099 0.000000 0.000000 0.000000 0.000005 0.000046 13 14 15 16 1 C 0.000307 0.000003 0.000000 0.000000 2 C -0.001842 -0.000065 0.000002 -0.000006 3 C -0.039590 -0.001272 -0.000109 0.000153 4 C 0.401128 -0.041294 0.003037 -0.004447 5 C -0.046792 0.391077 -0.038077 -0.043721 6 C 0.000584 -0.037830 0.396054 0.397283 7 H -0.026217 -0.000641 -0.000124 0.000099 8 H 0.000001 0.000000 0.000000 0.000000 9 H 0.000005 0.000000 0.000000 0.000000 10 H 0.001661 0.000001 0.000000 0.000000 11 H 0.003865 0.001661 0.000001 0.000005 12 H -0.001723 0.000334 -0.000022 0.000046 13 H 0.534785 0.003282 0.000096 0.002944 14 H 0.003282 0.507721 -0.003674 0.003514 15 H 0.000096 -0.003674 0.496524 -0.028385 16 H 0.002944 0.003514 -0.028385 0.502411 Mulliken atomic charges: 1 1 C -0.400255 2 C -0.118770 3 C -0.346596 4 C -0.346596 5 C -0.118770 6 C -0.400255 7 H 0.176150 8 H 0.174679 9 H 0.170103 10 H 0.177185 11 H 0.167505 12 H 0.176150 13 H 0.167505 14 H 0.177185 15 H 0.174679 16 H 0.170103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055474 2 C 0.058414 3 C -0.002941 4 C -0.002941 5 C 0.058414 6 C -0.055474 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.114873 2 C 0.051760 3 C 0.147472 4 C 0.147472 5 C 0.051760 6 C -0.114873 7 H -0.054875 8 H 0.012021 9 H 0.019531 10 H -0.010887 11 H -0.050150 12 H -0.054875 13 H -0.050150 14 H -0.010887 15 H 0.012021 16 H 0.019531 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.083321 2 C 0.040874 3 C 0.042447 4 C 0.042447 5 C 0.040874 6 C -0.083321 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 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): = 918.5861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6997 YY= -35.9652 ZZ= -41.4358 XY= 0.0660 XZ= -1.3019 YZ= -0.1347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0006 YY= 2.7350 ZZ= -2.7356 XY= 0.0660 XZ= -1.3019 YZ= -0.1347 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= -1031.0443 YYYY= -96.8010 ZZZZ= -85.3556 XXXY= -5.0711 XXXZ= -31.2790 YYYX= -0.1087 YYYZ= -1.1005 ZZZX= -0.1433 ZZZY= -2.3138 XXYY= -185.8251 XXZZ= -218.1294 YYZZ= -33.3133 XXYZ= 1.7074 YYXZ= -0.5322 ZZXY= -0.5974 N-N= 2.128401635453D+02 E-N=-9.674102253949D+02 KE= 2.328518486049D+02 Symmetry AG KE= 1.179817330102D+02 Symmetry AU KE= 1.148701155948D+02 Exact polarizability: 88.970 10.608 57.248 -9.737 -1.657 36.631 Approx polarizability: 62.947 9.086 53.050 -7.389 -2.063 35.562 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3222 -1.0597 -0.0010 -0.0010 -0.0003 5.2603 Low frequencies --- 77.8645 87.5858 127.0098 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 AU AU AG Frequencies -- 77.8645 87.5858 127.0096 Red. masses -- 2.6293 2.7223 2.4275 Frc consts -- 0.0094 0.0123 0.0231 IR Inten -- 0.0176 0.1002 0.0000 Raman Activ -- 0.0000 0.0000 11.3599 Depolar (P) -- 0.0000 0.0000 0.7457 Depolar (U) -- 0.0000 0.0000 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.21 -0.05 0.18 -0.03 0.12 -0.02 0.10 2 6 -0.02 0.00 -0.10 0.06 0.00 -0.04 0.03 0.04 -0.13 3 6 -0.03 -0.03 -0.12 0.00 -0.18 0.07 0.06 0.09 -0.10 4 6 -0.03 -0.03 -0.12 0.00 -0.18 0.07 -0.06 -0.09 0.10 5 6 -0.02 0.00 -0.10 0.06 0.00 -0.04 -0.03 -0.04 0.13 6 6 0.05 0.03 0.21 -0.05 0.18 -0.03 -0.12 0.02 -0.10 7 1 -0.04 -0.06 -0.13 0.06 -0.30 0.05 -0.18 -0.25 0.00 8 1 0.07 0.05 0.23 0.01 0.33 -0.13 0.10 -0.07 0.11 9 1 0.08 0.02 0.46 -0.20 0.18 0.06 0.23 -0.03 0.27 10 1 -0.05 0.01 -0.34 0.19 0.01 -0.14 -0.06 0.04 -0.29 11 1 -0.05 -0.03 -0.09 -0.11 -0.18 0.17 0.06 0.10 -0.29 12 1 -0.04 -0.06 -0.13 0.06 -0.30 0.05 0.18 0.25 0.00 13 1 -0.05 -0.03 -0.09 -0.11 -0.18 0.17 -0.06 -0.10 0.29 14 1 -0.05 0.01 -0.34 0.19 0.01 -0.14 0.06 -0.04 0.29 15 1 0.07 0.05 0.23 0.01 0.33 -0.13 -0.10 0.07 -0.11 16 1 0.08 0.02 0.46 -0.20 0.18 0.06 -0.23 0.03 -0.27 4 5 6 AU AG AG Frequencies -- 235.7634 373.8747 426.2258 Red. masses -- 1.7975 2.5745 1.9946 Frc consts -- 0.0589 0.2120 0.2135 IR Inten -- 0.2731 0.0000 0.0000 Raman Activ -- 0.0000 9.1479 6.1099 Depolar (P) -- 0.0000 0.4532 0.5688 Depolar (U) -- 0.0000 0.6238 0.7251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.17 0.00 -0.02 -0.08 0.05 0.04 2 6 0.04 -0.02 0.10 0.17 0.00 0.04 0.03 -0.15 -0.02 3 6 -0.03 -0.04 -0.14 0.07 -0.08 0.00 0.07 -0.03 -0.08 4 6 -0.03 -0.04 -0.14 -0.07 0.08 0.00 -0.07 0.03 0.08 5 6 0.04 -0.02 0.10 -0.17 0.00 -0.04 -0.03 0.15 0.02 6 6 -0.01 0.05 0.03 -0.17 0.00 0.02 0.08 -0.05 -0.04 7 1 -0.10 0.05 -0.13 -0.11 0.22 0.04 -0.09 -0.16 0.00 8 1 0.08 0.10 0.27 0.21 -0.02 0.17 0.09 0.29 0.15 9 1 -0.17 0.06 -0.27 0.13 0.01 -0.27 -0.38 0.06 -0.02 10 1 0.17 -0.03 0.41 0.29 -0.01 0.28 0.13 -0.15 0.09 11 1 -0.04 -0.03 -0.21 0.05 -0.09 0.16 0.23 -0.04 -0.23 12 1 -0.10 0.05 -0.13 0.11 -0.22 -0.04 0.09 0.16 0.00 13 1 -0.04 -0.03 -0.21 -0.05 0.09 -0.16 -0.23 0.04 0.23 14 1 0.17 -0.03 0.41 -0.29 0.01 -0.28 -0.13 0.15 -0.09 15 1 0.08 0.10 0.27 -0.21 0.02 -0.17 -0.09 -0.29 -0.15 16 1 -0.17 0.06 -0.27 -0.13 -0.01 0.27 0.38 -0.06 0.02 7 8 9 AU AG AU Frequencies -- 495.8799 676.7546 728.4215 Red. masses -- 1.9683 1.5364 1.4431 Frc consts -- 0.2852 0.4146 0.4512 IR Inten -- 3.0464 0.0000 21.6102 Raman Activ -- 0.0000 20.9489 0.0000 Depolar (P) -- 0.0000 0.5930 0.0000 Depolar (U) -- 0.0000 0.7445 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.02 0.03 0.01 -0.03 0.01 0.01 -0.02 2 6 0.00 0.13 0.01 0.08 -0.04 0.10 0.04 0.01 0.12 3 6 -0.10 -0.06 0.00 0.03 0.01 0.05 -0.03 -0.03 -0.04 4 6 -0.10 -0.06 0.00 -0.03 -0.01 -0.05 -0.03 -0.03 -0.04 5 6 0.00 0.13 0.01 -0.08 0.04 -0.10 0.04 0.01 0.12 6 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 7 1 -0.06 -0.28 -0.06 0.09 -0.18 -0.07 -0.17 0.15 -0.02 8 1 0.01 -0.26 0.10 -0.05 0.09 -0.50 -0.13 -0.02 -0.47 9 1 0.33 -0.03 -0.18 0.06 0.01 0.31 0.14 0.00 0.28 10 1 0.03 0.13 0.10 0.03 -0.03 -0.22 0.00 0.02 -0.19 11 1 -0.29 -0.05 0.19 0.10 0.01 -0.11 -0.07 -0.02 -0.22 12 1 -0.06 -0.28 -0.06 -0.09 0.18 0.07 -0.17 0.15 -0.02 13 1 -0.29 -0.05 0.19 -0.10 -0.01 0.11 -0.07 -0.02 -0.22 14 1 0.03 0.13 0.10 -0.03 0.03 0.22 0.00 0.02 -0.19 15 1 0.01 -0.26 0.10 0.05 -0.09 0.50 -0.13 -0.02 -0.47 16 1 0.33 -0.03 -0.18 -0.06 -0.01 -0.31 0.14 0.00 0.28 10 11 12 AU AU AG Frequencies -- 842.0423 998.1330 1013.7355 Red. masses -- 1.2289 2.2804 1.4452 Frc consts -- 0.5134 1.3386 0.8751 IR Inten -- 3.5632 0.1680 0.0000 Raman Activ -- 0.0000 0.0000 6.7702 Depolar (P) -- 0.0000 0.0000 0.2401 Depolar (U) -- 0.0000 0.0000 0.3873 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.03 0.03 -0.05 0.05 0.02 2 6 -0.01 0.01 -0.04 -0.07 0.08 0.03 -0.02 0.03 0.02 3 6 -0.04 -0.05 0.06 0.15 -0.07 -0.05 0.02 -0.10 -0.05 4 6 -0.04 -0.05 0.06 0.15 -0.07 -0.05 -0.02 0.10 0.05 5 6 -0.01 0.01 -0.04 -0.07 0.08 0.03 0.02 -0.03 -0.02 6 6 0.02 0.01 0.00 -0.11 0.03 0.03 0.05 -0.05 -0.02 7 1 0.17 0.38 0.26 0.20 -0.08 -0.04 0.00 -0.09 0.00 8 1 0.01 -0.06 0.13 -0.34 -0.38 0.05 -0.27 -0.34 -0.01 9 1 0.09 0.01 -0.08 0.29 0.01 -0.05 0.36 0.03 -0.07 10 1 0.09 0.01 0.00 0.02 0.09 0.00 0.23 0.03 -0.06 11 1 -0.05 -0.02 -0.45 0.18 -0.08 -0.07 0.21 -0.11 -0.18 12 1 0.17 0.38 0.26 0.20 -0.08 -0.04 0.00 0.09 0.00 13 1 -0.05 -0.02 -0.45 0.18 -0.08 -0.07 -0.21 0.11 0.18 14 1 0.09 0.01 0.00 0.02 0.09 0.00 -0.23 -0.03 0.06 15 1 0.01 -0.06 0.13 -0.34 -0.38 0.05 0.27 0.34 0.01 16 1 0.09 0.01 -0.08 0.29 0.01 -0.05 -0.36 -0.03 0.07 13 14 15 AG AU AG Frequencies -- 1067.6741 1072.8599 1079.8724 Red. masses -- 1.4135 1.3291 1.6527 Frc consts -- 0.9493 0.9013 1.1355 IR Inten -- 0.0000 100.7545 0.0000 Raman Activ -- 4.4950 0.0000 2.6532 Depolar (P) -- 0.6090 0.0000 0.5092 Depolar (U) -- 0.7570 0.0000 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 0.03 0.00 0.11 0.06 0.01 0.06 2 6 0.02 -0.02 -0.01 -0.01 0.00 -0.03 0.01 -0.03 -0.06 3 6 -0.07 -0.02 0.04 0.00 0.00 0.00 -0.12 -0.03 0.04 4 6 0.07 0.02 -0.04 0.00 0.00 0.00 0.12 0.03 -0.04 5 6 -0.02 0.02 0.01 -0.01 0.00 -0.03 -0.01 0.03 0.06 6 6 0.00 -0.01 0.10 0.03 0.00 0.11 -0.06 -0.01 -0.06 7 1 0.21 -0.16 -0.06 0.02 0.01 0.01 0.31 -0.21 -0.06 8 1 0.15 0.00 0.48 -0.12 0.01 -0.44 0.03 0.04 -0.14 9 1 0.14 0.00 0.33 -0.13 0.01 -0.51 -0.07 0.02 -0.46 10 1 0.11 -0.02 -0.05 -0.01 0.00 -0.05 0.12 -0.03 -0.20 11 1 -0.01 -0.01 -0.13 0.00 0.00 0.00 -0.05 -0.02 -0.18 12 1 -0.21 0.16 0.06 0.02 0.01 0.01 -0.31 0.21 0.06 13 1 0.01 0.01 0.13 0.00 0.00 0.00 0.05 0.02 0.18 14 1 -0.11 0.02 0.05 -0.01 0.00 -0.05 -0.12 0.03 0.20 15 1 -0.15 0.00 -0.48 -0.12 0.01 -0.44 -0.03 -0.04 0.14 16 1 -0.14 0.00 -0.33 -0.13 0.01 -0.51 0.07 -0.02 0.46 16 17 18 AG AU AU Frequencies -- 1117.3966 1132.8364 1153.6445 Red. masses -- 2.1788 1.1550 1.2511 Frc consts -- 1.6028 0.8733 0.9810 IR Inten -- 0.0000 8.5271 16.5392 Raman Activ -- 11.6388 0.0000 0.0000 Depolar (P) -- 0.3477 0.0000 0.0000 Depolar (U) -- 0.5159 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 0.04 -0.01 0.01 -0.03 -0.02 2 6 -0.01 0.00 -0.01 0.03 -0.05 0.03 -0.01 0.05 0.07 3 6 0.12 0.05 0.19 -0.03 0.02 0.01 0.04 -0.03 -0.02 4 6 -0.12 -0.05 -0.19 -0.03 0.02 0.01 0.04 -0.03 -0.02 5 6 0.01 0.00 0.01 0.03 -0.05 0.03 -0.01 0.05 0.07 6 6 0.02 -0.01 -0.01 -0.01 0.04 -0.01 0.01 -0.03 -0.02 7 1 -0.14 -0.17 -0.24 -0.24 0.07 -0.03 0.15 -0.02 0.02 8 1 -0.01 -0.08 0.26 -0.04 -0.14 0.23 0.14 0.12 0.17 9 1 0.00 0.02 -0.28 0.15 0.03 -0.25 -0.24 -0.02 -0.15 10 1 -0.05 0.01 -0.27 0.15 -0.03 -0.44 -0.36 0.06 -0.38 11 1 0.32 0.03 0.10 0.21 -0.01 0.09 -0.19 0.00 -0.08 12 1 0.14 0.17 0.24 -0.24 0.07 -0.03 0.15 -0.02 0.02 13 1 -0.32 -0.03 -0.10 0.21 -0.01 0.09 -0.19 0.00 -0.08 14 1 0.05 -0.01 0.27 0.15 -0.03 -0.44 -0.36 0.06 -0.38 15 1 0.01 0.08 -0.26 -0.04 -0.14 0.23 0.14 0.12 0.17 16 1 0.00 -0.02 0.28 0.15 0.03 -0.25 -0.24 -0.02 -0.15 19 20 21 AG AG AU Frequencies -- 1155.3535 1297.4022 1354.2697 Red. masses -- 1.4139 2.0148 1.3855 Frc consts -- 1.1120 1.9982 1.4972 IR Inten -- 0.0000 0.0000 0.6493 Raman Activ -- 15.4296 4.5819 0.0000 Depolar (P) -- 0.5431 0.7018 0.0000 Depolar (U) -- 0.7039 0.8248 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.05 -0.05 -0.01 0.04 -0.03 -0.01 2 6 -0.02 -0.01 -0.10 -0.06 0.12 0.02 -0.06 0.08 -0.01 3 6 0.00 0.01 0.08 0.01 -0.15 0.01 0.02 -0.07 0.02 4 6 0.00 -0.01 -0.08 -0.01 0.15 -0.01 0.02 -0.07 0.02 5 6 0.02 0.01 0.10 0.06 -0.12 -0.02 -0.06 0.08 -0.01 6 6 -0.01 0.00 -0.02 -0.05 0.05 0.01 0.04 -0.03 -0.01 7 1 0.02 -0.10 -0.11 -0.06 -0.15 -0.12 -0.40 0.11 -0.05 8 1 -0.06 0.00 -0.22 0.19 0.22 -0.04 0.14 0.15 -0.01 9 1 0.09 0.00 0.20 -0.25 -0.04 0.06 -0.13 -0.02 0.02 10 1 0.20 -0.02 0.56 -0.30 0.12 0.08 -0.08 0.08 0.07 11 1 0.07 0.01 -0.04 0.24 -0.15 -0.28 0.47 -0.11 -0.03 12 1 -0.02 0.10 0.11 0.06 0.15 0.12 -0.40 0.11 -0.05 13 1 -0.07 -0.01 0.04 -0.24 0.15 0.28 0.47 -0.11 -0.03 14 1 -0.20 0.02 -0.56 0.30 -0.12 -0.08 -0.08 0.08 0.07 15 1 0.06 0.00 0.22 -0.19 -0.22 0.04 0.14 0.15 -0.01 16 1 -0.09 0.00 -0.20 0.25 0.04 -0.06 -0.13 -0.02 0.02 22 23 24 AU AG AG Frequencies -- 1399.7917 1430.6339 1447.0011 Red. masses -- 1.2807 1.1233 1.2541 Frc consts -- 1.4785 1.3546 1.5471 IR Inten -- 9.6831 0.0000 0.0000 Raman Activ -- 0.0000 73.5461 11.0347 Depolar (P) -- 0.0000 0.5321 0.2103 Depolar (U) -- 0.0000 0.6946 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.03 0.04 0.00 -0.01 -0.07 0.00 2 6 0.01 -0.03 -0.04 -0.02 -0.02 -0.01 -0.02 0.06 0.00 3 6 0.08 0.00 0.05 0.02 0.02 -0.03 0.00 0.04 -0.03 4 6 0.08 0.00 0.05 -0.02 -0.02 0.03 0.00 -0.04 0.03 5 6 0.01 -0.03 -0.04 0.02 0.02 0.01 0.02 -0.06 0.00 6 6 -0.01 0.03 0.01 -0.03 -0.04 0.00 0.01 0.07 0.00 7 1 -0.48 0.04 -0.11 0.39 0.02 0.17 0.22 0.03 0.12 8 1 -0.05 -0.07 0.05 0.04 0.06 -0.01 0.04 0.03 -0.01 9 1 0.07 0.02 -0.04 0.18 0.04 -0.05 -0.23 -0.06 0.06 10 1 -0.21 -0.03 0.09 -0.32 -0.03 0.11 0.47 0.08 -0.11 11 1 -0.39 0.05 -0.13 0.36 -0.02 0.16 0.31 0.00 0.16 12 1 -0.48 0.04 -0.11 -0.39 -0.02 -0.17 -0.22 -0.03 -0.12 13 1 -0.39 0.05 -0.13 -0.36 0.02 -0.16 -0.31 0.00 -0.16 14 1 -0.21 -0.03 0.09 0.32 0.03 -0.11 -0.47 -0.08 0.11 15 1 -0.05 -0.07 0.05 -0.04 -0.06 0.01 -0.04 -0.03 0.01 16 1 0.07 0.02 -0.04 -0.18 -0.04 0.05 0.23 0.06 -0.06 25 26 27 AU AG AU Frequencies -- 1449.4769 1517.7636 1593.8909 Red. masses -- 1.2677 1.4363 1.1818 Frc consts -- 1.5693 1.9494 1.7689 IR Inten -- 0.6505 0.0000 1.5192 Raman Activ -- 0.0000 3.3266 0.0000 Depolar (P) -- 0.0000 0.7356 0.0000 Depolar (U) -- 0.0000 0.8477 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 -0.02 -0.03 0.00 2 6 0.01 0.06 -0.01 -0.03 -0.02 0.02 -0.07 -0.01 0.02 3 6 0.03 0.01 0.01 -0.13 0.03 -0.02 0.03 0.01 0.01 4 6 0.03 0.01 0.01 0.13 -0.03 0.02 0.03 0.01 0.01 5 6 0.01 0.06 -0.01 0.03 0.02 -0.02 -0.07 -0.01 0.02 6 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.00 7 1 -0.11 0.01 -0.04 -0.46 0.03 -0.14 0.00 -0.13 -0.05 8 1 -0.03 -0.06 0.02 0.10 0.16 -0.05 0.23 0.42 -0.05 9 1 -0.32 -0.07 0.07 0.19 0.01 -0.03 0.40 -0.03 -0.11 10 1 0.54 0.08 -0.13 0.04 -0.03 -0.01 0.21 0.00 -0.06 11 1 -0.20 0.04 -0.03 0.38 -0.03 0.16 -0.09 0.03 -0.12 12 1 -0.11 0.01 -0.04 0.46 -0.03 0.14 0.00 -0.13 -0.05 13 1 -0.20 0.04 -0.03 -0.38 0.03 -0.16 -0.09 0.03 -0.12 14 1 0.54 0.08 -0.13 -0.04 0.03 0.01 0.21 0.00 -0.06 15 1 -0.03 -0.06 0.02 -0.10 -0.16 0.05 0.23 0.42 -0.05 16 1 -0.32 -0.07 0.07 -0.19 -0.01 0.03 0.40 -0.03 -0.11 28 29 30 AG AG AU Frequencies -- 1595.2774 1629.9185 1642.1719 Red. masses -- 1.2081 1.1169 1.1091 Frc consts -- 1.8114 1.7482 1.7622 IR Inten -- 0.0000 0.0000 6.5070 Raman Activ -- 44.0045 15.8458 0.0000 Depolar (P) -- 0.4730 0.7428 0.0000 Depolar (U) -- 0.6422 0.8524 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.07 -0.01 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 3 6 0.05 0.01 0.02 -0.03 0.04 0.04 0.02 -0.04 -0.05 4 6 -0.05 -0.01 -0.02 0.03 -0.04 -0.04 0.02 -0.04 -0.05 5 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 6 6 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 0.05 0.18 0.08 -0.02 0.46 0.12 -0.01 0.47 0.13 8 1 0.21 0.39 -0.04 -0.07 -0.14 0.02 0.05 0.10 -0.01 9 1 0.37 -0.02 -0.11 -0.13 0.01 0.02 0.09 -0.01 -0.02 10 1 0.18 0.00 -0.06 -0.05 -0.01 0.00 0.03 0.00 0.01 11 1 -0.13 0.03 -0.21 0.20 0.03 -0.43 -0.17 -0.03 0.46 12 1 -0.05 -0.18 -0.08 0.02 -0.46 -0.12 -0.01 0.47 0.13 13 1 0.13 -0.03 0.21 -0.20 -0.03 0.43 -0.17 -0.03 0.46 14 1 -0.18 0.00 0.06 0.05 0.01 0.00 0.03 0.00 0.01 15 1 -0.21 -0.39 0.04 0.07 0.14 -0.02 0.05 0.10 -0.01 16 1 -0.37 0.02 0.11 0.13 -0.01 -0.02 0.09 -0.01 -0.02 31 32 33 AG AU AG Frequencies -- 1876.4461 1879.6463 3191.1011 Red. masses -- 4.2630 4.2809 1.0638 Frc consts -- 8.8438 8.9113 6.3828 IR Inten -- 0.0000 17.6713 0.0000 Raman Activ -- 75.9271 0.0000 164.8868 Depolar (P) -- 0.1908 0.0000 0.1643 Depolar (U) -- 0.3204 0.0000 0.2823 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.05 -0.22 -0.12 0.05 0.00 0.00 0.00 2 6 -0.26 -0.10 0.07 0.26 0.10 -0.07 0.00 0.00 0.00 3 6 0.04 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 4 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 5 6 0.26 0.10 -0.07 0.26 0.10 -0.07 0.00 0.00 0.00 6 6 -0.22 -0.12 0.05 -0.22 -0.12 0.05 0.00 0.00 0.00 7 1 -0.07 0.02 0.01 -0.05 0.02 0.02 -0.18 -0.20 0.57 8 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 9 1 -0.31 0.17 0.09 0.31 -0.17 -0.08 0.00 0.01 0.00 10 1 0.26 -0.12 -0.07 -0.27 0.12 0.07 0.00 -0.02 0.00 11 1 -0.13 0.01 0.02 0.14 -0.02 -0.02 -0.04 -0.32 -0.01 12 1 0.07 -0.02 -0.01 -0.05 0.02 0.02 0.18 0.20 -0.57 13 1 0.13 -0.01 -0.02 0.14 -0.02 -0.02 0.04 0.32 0.01 14 1 -0.26 0.12 0.07 -0.27 0.12 0.07 0.00 0.02 0.00 15 1 -0.02 0.32 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 16 1 0.31 -0.17 -0.09 0.31 -0.17 -0.08 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3197.4792 3222.9215 3245.1478 Red. masses -- 1.0613 1.1002 1.1043 Frc consts -- 6.3932 6.7335 6.8519 IR Inten -- 70.7620 0.0000 48.3487 Raman Activ -- 0.0000 105.4890 0.0000 Depolar (P) -- 0.0000 0.6923 0.0000 Depolar (U) -- 0.0000 0.8182 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 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 0.01 0.06 -0.03 4 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 0.01 0.06 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 -0.19 0.52 -0.09 -0.09 0.29 -0.11 -0.12 0.36 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 11 1 0.04 0.40 0.01 0.06 0.63 0.03 -0.06 -0.57 -0.03 12 1 -0.16 -0.19 0.52 0.09 0.09 -0.29 -0.11 -0.12 0.36 13 1 0.04 0.40 0.01 -0.06 -0.63 -0.03 -0.06 -0.57 -0.03 14 1 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.10 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 37 38 39 AG AU AU Frequencies -- 3312.5491 3313.6286 3329.3602 Red. masses -- 1.0766 1.0763 1.0772 Frc consts -- 6.9603 6.9628 7.0348 IR Inten -- 0.0000 64.6833 15.6892 Raman Activ -- 51.8278 0.0000 0.0000 Depolar (P) -- 0.7374 0.0000 0.0000 Depolar (U) -- 0.8488 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.03 0.01 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 0.00 0.05 0.00 0.01 0.03 0.00 6 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.03 -0.03 0.01 7 1 -0.01 -0.01 0.03 -0.01 -0.01 0.04 -0.01 -0.01 0.02 8 1 0.23 -0.13 -0.06 -0.23 0.13 0.06 0.30 -0.17 -0.08 9 1 0.00 0.22 0.00 0.00 -0.22 0.00 0.01 0.51 0.01 10 1 -0.01 0.61 0.02 0.01 -0.60 -0.02 0.00 -0.33 -0.01 11 1 0.00 0.03 0.00 -0.01 -0.08 0.00 0.00 -0.02 0.00 12 1 0.01 0.01 -0.03 -0.01 -0.01 0.04 -0.01 -0.01 0.02 13 1 0.00 -0.03 0.00 -0.01 -0.08 0.00 0.00 -0.02 0.00 14 1 0.01 -0.61 -0.02 0.01 -0.60 -0.02 0.00 -0.33 -0.01 15 1 -0.23 0.13 0.06 -0.23 0.13 0.06 0.30 -0.17 -0.08 16 1 0.00 -0.22 0.00 0.00 -0.22 0.00 0.01 0.51 0.01 40 41 42 AG AG AU Frequencies -- 3329.8064 3403.3067 3403.3527 Red. masses -- 1.0773 1.1162 1.1162 Frc consts -- 7.0376 7.6173 7.6175 IR Inten -- 0.0000 0.0000 56.1081 Raman Activ -- 277.1730 165.0818 0.0000 Depolar (P) -- 0.1439 0.6136 0.0000 Depolar (U) -- 0.2515 0.7606 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 2 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.03 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 7 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.30 0.17 0.08 0.47 -0.26 -0.13 0.47 -0.26 -0.13 9 1 -0.01 -0.52 -0.01 -0.02 -0.43 -0.01 -0.02 -0.43 -0.01 10 1 0.00 0.33 0.01 0.00 -0.09 0.00 0.00 -0.09 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 12 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 14 1 0.00 -0.33 -0.01 0.00 0.09 0.00 0.00 -0.09 0.00 15 1 0.30 -0.17 -0.08 -0.47 0.26 0.13 0.47 -0.26 -0.13 16 1 0.01 0.52 0.01 0.02 0.43 0.01 -0.02 -0.43 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 109.025561338.995351359.66186 X 0.99999 -0.00003 -0.00537 Y -0.00039 0.99689 -0.07886 Z 0.00536 0.07886 0.99687 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.79444 0.06469 0.06370 Rotational constants (GHZ): 16.55338 1.34783 1.32735 Zero-point vibrational energy 400302.0 (Joules/Mol) 95.67448 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.03 126.02 182.74 339.21 537.92 (Kelvin) 613.24 713.46 973.70 1048.03 1211.51 1436.09 1458.54 1536.14 1543.60 1553.69 1607.68 1629.90 1659.84 1662.29 1866.67 1948.49 2013.99 2058.36 2081.91 2085.47 2183.72 2293.25 2295.25 2345.09 2362.72 2699.78 2704.39 4591.28 4600.45 4637.06 4669.04 4766.01 4767.57 4790.20 4790.84 4896.59 4896.66 Zero-point correction= 0.152467 (Hartree/Particle) Thermal correction to Energy= 0.159471 Thermal correction to Enthalpy= 0.160416 Thermal correction to Gibbs Free Energy= 0.121195 Sum of electronic and zero-point Energies= -232.830852 Sum of electronic and thermal Energies= -232.823848 Sum of electronic and thermal Enthalpies= -232.822903 Sum of electronic and thermal Free Energies= -232.862124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.070 23.633 82.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.787 Vibrational 98.292 17.672 16.631 Vibration 1 0.599 1.964 3.944 Vibration 2 0.601 1.958 3.713 Vibration 3 0.611 1.926 2.991 Vibration 4 0.655 1.786 1.835 Vibration 5 0.745 1.526 1.064 Vibration 6 0.788 1.413 0.871 Vibration 7 0.851 1.259 0.669 Q Log10(Q) Ln(Q) Total Bot 0.179663D-55 -55.745543 -128.358855 Total V=0 0.242244D+15 14.384253 33.120966 Vib (Bot) 0.385429D-68 -68.414055 -157.529184 Vib (Bot) 1 0.264576D+01 0.422551 0.972959 Vib (Bot) 2 0.234845D+01 0.370781 0.853754 Vib (Bot) 3 0.160631D+01 0.205829 0.473938 Vib (Bot) 4 0.833279D+00 -0.079210 -0.182387 Vib (Bot) 5 0.485660D+00 -0.313668 -0.722247 Vib (Bot) 6 0.409995D+00 -0.387221 -0.891609 Vib (Bot) 7 0.332647D+00 -0.478016 -1.100672 Vib (V=0) 0.519685D+02 1.715740 3.950637 Vib (V=0) 1 0.319259D+01 0.504144 1.160833 Vib (V=0) 2 0.290108D+01 0.462560 1.065084 Vib (V=0) 3 0.218233D+01 0.338920 0.780392 Vib (V=0) 4 0.147178D+01 0.167842 0.386471 Vib (V=0) 5 0.119704D+01 0.078109 0.179852 Vib (V=0) 6 0.114660D+01 0.059413 0.136804 Vib (V=0) 7 0.110055D+01 0.041608 0.095806 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.159483D+06 5.202716 11.979695 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035014 -0.000034508 0.000056329 2 6 0.000102684 -0.000031425 0.000014072 3 6 0.000087205 0.000136552 0.000198832 4 6 -0.000087205 -0.000136552 -0.000198832 5 6 -0.000102684 0.000031425 -0.000014072 6 6 0.000035014 0.000034508 -0.000056329 7 1 -0.000000908 0.000017404 0.000056826 8 1 0.000000415 0.000018020 -0.000032164 9 1 -0.000012113 -0.000002301 -0.000016440 10 1 -0.000029663 0.000010317 -0.000019233 11 1 -0.000012940 -0.000025543 -0.000035875 12 1 0.000000908 -0.000017404 -0.000056826 13 1 0.000012940 0.000025543 0.000035875 14 1 0.000029663 -0.000010317 0.000019233 15 1 -0.000000415 -0.000018020 0.000032164 16 1 0.000012113 0.000002301 0.000016440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198832 RMS 0.000061874 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 --- 0.00058 0.00081 0.00146 0.00413 0.01327 Eigenvalues --- 0.01470 0.01674 0.03326 0.03476 0.03964 Eigenvalues --- 0.05368 0.05644 0.07042 0.07146 0.07706 Eigenvalues --- 0.08859 0.09556 0.10631 0.10775 0.13637 Eigenvalues --- 0.15500 0.16395 0.17864 0.20213 0.20258 Eigenvalues --- 0.24152 0.25867 0.27958 0.35344 0.49076 Eigenvalues --- 0.57581 0.65115 0.67105 0.82265 0.83695 Eigenvalues --- 0.92296 0.92742 0.94620 1.07942 1.10613 Eigenvalues --- 1.72444 1.72466 Angle between quadratic step and forces= 70.62 degrees. ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000004 -0.000034 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.63528 -0.00004 0.00000 -0.00038 -0.00037 5.63492 Y1 0.42004 -0.00003 0.00000 -0.00012 -0.00017 0.41987 Z1 -0.25060 0.00006 0.00000 0.00013 0.00032 -0.25028 X2 3.54688 0.00010 0.00000 -0.00011 -0.00012 3.54676 Y2 -0.83493 -0.00003 0.00000 -0.00019 -0.00022 -0.83515 Z2 0.27202 0.00001 0.00000 0.00067 0.00080 0.27281 X3 1.04779 0.00009 0.00000 -0.00010 -0.00013 1.04766 Y3 0.34028 0.00014 0.00000 0.00023 0.00022 0.34050 Z3 0.94818 0.00020 0.00000 0.00055 0.00059 0.94876 X4 -1.04779 -0.00009 0.00000 0.00010 0.00013 -1.04766 Y4 -0.34028 -0.00014 0.00000 -0.00023 -0.00022 -0.34050 Z4 -0.94818 -0.00020 0.00000 -0.00055 -0.00059 -0.94876 X5 -3.54688 -0.00010 0.00000 0.00011 0.00012 -3.54676 Y5 0.83493 0.00003 0.00000 0.00019 0.00022 0.83515 Z5 -0.27202 -0.00001 0.00000 -0.00067 -0.00080 -0.27281 X6 -5.63528 0.00004 0.00000 0.00038 0.00037 -5.63492 Y6 -0.42004 0.00003 0.00000 0.00012 0.00017 -0.41987 Z6 0.25060 -0.00006 0.00000 -0.00013 -0.00032 0.25028 X7 -0.47390 0.00000 0.00000 0.00088 0.00098 -0.47292 Y7 0.29665 0.00002 0.00000 0.00004 0.00004 0.29669 Z7 -2.81692 0.00006 0.00000 -0.00005 -0.00007 -2.81699 X8 7.36441 0.00000 0.00000 -0.00052 -0.00050 7.36392 Y8 -0.53638 0.00002 0.00000 0.00047 0.00041 -0.53597 Z8 -0.72718 -0.00003 0.00000 -0.00154 -0.00129 -0.72846 X9 5.70350 -0.00001 0.00000 -0.00088 -0.00086 5.70264 Y9 2.45397 0.00000 0.00000 -0.00010 -0.00015 2.45382 Z9 -0.21676 -0.00002 0.00000 0.00003 0.00022 -0.21653 X10 3.58139 -0.00003 0.00000 -0.00085 -0.00088 3.58050 Y10 -2.87441 0.00001 0.00000 -0.00015 -0.00018 -2.87459 Z10 0.21243 -0.00002 0.00000 -0.00008 0.00004 0.21247 X11 1.25132 -0.00001 0.00000 -0.00029 -0.00031 1.25101 Y11 2.38073 -0.00003 0.00000 0.00016 0.00015 2.38088 Z11 1.05377 -0.00004 0.00000 -0.00006 -0.00002 1.05376 X12 0.47390 0.00000 0.00000 -0.00088 -0.00098 0.47292 Y12 -0.29665 -0.00002 0.00000 -0.00004 -0.00004 -0.29669 Z12 2.81692 -0.00006 0.00000 0.00005 0.00007 2.81699 X13 -1.25132 0.00001 0.00000 0.00029 0.00031 -1.25101 Y13 -2.38073 0.00003 0.00000 -0.00016 -0.00015 -2.38088 Z13 -1.05377 0.00004 0.00000 0.00006 0.00002 -1.05376 X14 -3.58139 0.00003 0.00000 0.00085 0.00088 -3.58050 Y14 2.87441 -0.00001 0.00000 0.00015 0.00018 2.87459 Z14 -0.21243 0.00002 0.00000 0.00008 -0.00004 -0.21247 X15 -7.36441 0.00000 0.00000 0.00052 0.00050 -7.36392 Y15 0.53638 -0.00002 0.00000 -0.00047 -0.00041 0.53597 Z15 0.72718 0.00003 0.00000 0.00154 0.00129 0.72846 X16 -5.70350 0.00001 0.00000 0.00088 0.00086 -5.70264 Y16 -2.45397 0.00000 0.00000 0.00010 0.00015 -2.45382 Z16 0.21676 0.00002 0.00000 -0.00003 -0.00022 0.21653 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.532809D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP06|Freq|RHF|6-31G(d)|C6H10|IR208|14-Feb-2011|0||# fre q hf/6-31g(d) geom=connectivity||Ciantiopti631gdfrequency||0,1|C,2.982 06299,0.22227378,-0.132613|C,1.87692762,-0.44182678,0.14394546|C,0.554 46415,0.18006896,0.50175275|C,-0.5544641557,-0.1800689509,-0.50175275| C,-1.8769276257,0.4418267891,-0.14394546|C,-2.9820629957,-0.2222737709 ,0.132613|H,-0.25077799,0.15698029,-1.49064898|H,3.89707928,-0.2838388 ,-0.38480674|H,3.01816087,1.29858658,-0.11470403|H,1.8951891,-1.521071 41,0.11241106|H,0.66217027,1.25982879,0.55763346|H,0.2507779843,-0.156 9802809,1.49064898|H,-0.6621702757,-1.2598287809,-0.55763346|H,-1.8951 891057,1.5210714191,-0.11241106|H,-3.8970792857,0.2838388091,0.3848067 4|H,-3.0181608757,-1.2985865709,0.11470403||Version=IA32W-G09RevB.01|S tate=1-AG|HF=-232.983319|RMSD=1.899e-009|RMSF=6.187e-005|ZeroPoint=0.1 52467|Thermal=0.1594715|Dipole=0.,0.,0.|DipoleDeriv=-0.1442064,-0.0735 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WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 13:38:43 2011.