Entering Link 1 = C:\G09W\l1.exe PID= 1792. 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 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\chairfreqlow.chk --------------- # freq hf/3-21g --------------- 1/10=4,30=1,38=1/1,3; 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; ------------- chaairfreqlow ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41252 -0.00095 -0.27763 H -1.80467 -0.00144 -1.27947 C -0.97787 1.20564 0.25658 C -0.97619 -1.20672 0.25695 H -0.82396 1.2778 1.31728 H -1.30201 2.12496 -0.19898 H -0.82171 -1.27815 1.31761 H -1.29954 -2.1266 -0.19804 C 1.41246 0.00078 0.27768 H 1.80452 0.0009 1.27954 C 0.97781 -1.20558 -0.25696 C 0.97633 1.20677 -0.2566 H 0.82329 -1.27727 -1.31762 H 1.30212 -2.1251 0.19808 H 0.82217 1.27876 -1.31724 H 1.29967 2.12646 0.19879 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 -1.412516 -0.000946 -0.277634 2 1 0 -1.804665 -0.001441 -1.279466 3 6 0 -0.977872 1.205639 0.256575 4 6 0 -0.976194 -1.206720 0.256948 5 1 0 -0.823956 1.277800 1.317275 6 1 0 -1.302013 2.124963 -0.198982 7 1 0 -0.821706 -1.278151 1.317612 8 1 0 -1.299538 -2.126598 -0.198043 9 6 0 1.412456 0.000784 0.277676 10 1 0 1.804522 0.000896 1.279543 11 6 0 0.977811 -1.205579 -0.256957 12 6 0 0.976332 1.206770 -0.256598 13 1 0 0.823288 -1.277268 -1.317624 14 1 0 1.302121 -2.125101 0.198083 15 1 0 0.822170 1.278755 -1.317243 16 1 0 1.299674 2.126462 0.198787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389296 2.121332 0.000000 4 C 1.389261 2.121233 2.412360 0.000000 5 H 2.127282 3.056356 1.074235 2.705607 0.000000 6 H 2.130231 2.437560 1.075991 3.378482 1.801460 7 H 2.127233 3.056307 2.705439 1.074233 2.555952 8 H 2.130140 2.437401 3.378454 1.075985 3.756633 9 C 2.879034 3.574152 2.676899 2.676592 2.777242 10 H 3.574092 4.424338 3.199935 3.199440 2.922465 11 C 2.676795 3.199632 3.146805 2.020454 3.448441 12 C 2.676867 3.199996 2.020461 3.146589 2.392312 13 H 2.776580 2.921528 3.447768 2.392152 4.022994 14 H 3.479597 4.042920 4.036783 2.457154 4.165637 15 H 2.777093 2.922429 2.392154 3.448156 3.106512 16 H 3.479772 4.043529 2.457330 4.036466 2.545790 6 7 8 9 10 6 H 0.000000 7 H 3.756586 0.000000 8 H 4.251562 1.801498 0.000000 9 C 3.479609 2.776440 3.479508 0.000000 10 H 4.043298 2.921384 4.042855 1.075850 0.000000 11 C 4.036517 2.392237 2.457248 1.389266 2.121289 12 C 2.457082 3.447595 4.036627 1.389264 2.121264 13 H 4.164546 3.106521 2.545823 2.127326 3.056436 14 H 5.000222 2.545842 2.631644 2.130234 2.437586 15 H 2.545335 4.022755 4.165415 2.127302 3.056344 16 H 2.631919 4.164542 5.000190 2.130129 2.437404 11 12 13 14 15 11 C 0.000000 12 C 2.412349 0.000000 13 H 1.074258 2.705484 0.000000 14 H 1.075992 3.378496 1.801519 0.000000 15 H 2.705614 1.074205 2.556023 3.756701 0.000000 16 H 3.378431 1.075992 3.756571 4.251564 1.801378 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 -1.412516 -0.000949 -0.277634 2 1 0 -1.804665 -0.001445 -1.279466 3 6 0 -0.977875 1.205637 0.256575 4 6 0 -0.976191 -1.206722 0.256948 5 1 0 -0.823959 1.277798 1.317275 6 1 0 -1.302018 2.124960 -0.198982 7 1 0 -0.821703 -1.278153 1.317612 8 1 0 -1.299533 -2.126601 -0.198043 9 6 0 1.412456 0.000787 0.277676 10 1 0 1.804522 0.000900 1.279543 11 6 0 0.977814 -1.205577 -0.256957 12 6 0 0.976329 1.206772 -0.256598 13 1 0 0.823291 -1.277266 -1.317624 14 1 0 1.302126 -2.125098 0.198083 15 1 0 0.822167 1.278757 -1.317243 16 1 0 1.299669 2.126465 0.198787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907107 4.0336606 2.4716191 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 231.7589552959 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) = -231.619322439 A.U. after 11 cycles Convg = 0.3071D-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= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-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= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.02D-12 7.35D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.29D-13 2.53D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.63D-14 6.71D-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= 6.97D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 299 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 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34112 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12137 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41956 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61268 1.62736 1.67681 Alpha virt. eigenvalues -- 1.77725 1.95840 2.00054 2.28239 2.30812 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303786 0.407689 0.438449 0.438449 -0.049735 -0.044475 2 H 0.407689 0.468716 -0.042361 -0.042380 0.002274 -0.002378 3 C 0.438449 -0.042361 5.373059 -0.112851 0.397087 0.387637 4 C 0.438449 -0.042380 -0.112851 5.373177 0.000554 0.003385 5 H -0.049735 0.002274 0.397087 0.000554 0.474393 -0.024081 6 H -0.044475 -0.002378 0.387637 0.003385 -0.024081 0.471771 7 H -0.049742 0.002275 0.000557 0.397089 0.001855 -0.000042 8 H -0.044482 -0.002378 0.003385 0.387647 -0.000042 -0.000062 9 C -0.052651 0.000010 -0.055788 -0.055830 -0.006387 0.001084 10 H 0.000010 0.000004 0.000218 0.000215 0.000397 -0.000016 11 C -0.055806 0.000214 -0.018442 0.093296 0.000460 0.000187 12 C -0.055797 0.000218 0.093335 -0.018447 -0.020998 -0.010550 13 H -0.006392 0.000398 0.000461 -0.021009 -0.000005 -0.000011 14 H 0.001083 -0.000016 0.000187 -0.010545 -0.000011 0.000000 15 H -0.006386 0.000396 -0.021006 0.000461 0.000959 -0.000563 16 H 0.001083 -0.000016 -0.010540 0.000187 -0.000563 -0.000292 7 8 9 10 11 12 1 C -0.049742 -0.044482 -0.052651 0.000010 -0.055806 -0.055797 2 H 0.002275 -0.002378 0.000010 0.000004 0.000214 0.000218 3 C 0.000557 0.003385 -0.055788 0.000218 -0.018442 0.093335 4 C 0.397089 0.387647 -0.055830 0.000215 0.093296 -0.018447 5 H 0.001855 -0.000042 -0.006387 0.000397 0.000460 -0.020998 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010550 7 H 0.474402 -0.024072 -0.006397 0.000398 -0.021009 0.000461 8 H -0.024072 0.471748 0.001083 -0.000016 -0.010547 0.000187 9 C -0.006397 0.001083 5.303764 0.407688 0.438456 0.438443 10 H 0.000398 -0.000016 0.407688 0.468695 -0.042367 -0.042368 11 C -0.021009 -0.010547 0.438456 -0.042367 5.373135 -0.112846 12 C 0.000461 0.000187 0.438443 -0.042368 -0.112846 5.373077 13 H 0.000959 -0.000562 -0.049729 0.002273 0.397089 0.000557 14 H -0.000562 -0.000292 -0.044474 -0.002376 0.387642 0.003384 15 H -0.000005 -0.000011 -0.049725 0.002274 0.000554 0.397089 16 H -0.000011 0.000000 -0.044487 -0.002379 0.003386 0.387645 13 14 15 16 1 C -0.006392 0.001083 -0.006386 0.001083 2 H 0.000398 -0.000016 0.000396 -0.000016 3 C 0.000461 0.000187 -0.021006 -0.010540 4 C -0.021009 -0.010545 0.000461 0.000187 5 H -0.000005 -0.000011 0.000959 -0.000563 6 H -0.000011 0.000000 -0.000563 -0.000292 7 H 0.000959 -0.000562 -0.000005 -0.000011 8 H -0.000562 -0.000292 -0.000011 0.000000 9 C -0.049729 -0.044474 -0.049725 -0.044487 10 H 0.002273 -0.002376 0.002274 -0.002379 11 C 0.397089 0.387642 0.000554 0.003386 12 C 0.000557 0.003384 0.397089 0.387645 13 H 0.474374 -0.024072 0.001854 -0.000042 14 H -0.024072 0.471730 -0.000042 -0.000062 15 H 0.001854 -0.000042 0.474388 -0.024088 16 H -0.000042 -0.000062 -0.024088 0.471785 Mulliken atomic charges: 1 1 C -0.225082 2 H 0.207335 3 C -0.433387 4 C -0.433397 5 H 0.223844 6 H 0.218406 7 H 0.223843 8 H 0.218414 9 C -0.225061 10 H 0.207350 11 C -0.433401 12 C -0.433391 13 H 0.223856 14 H 0.218426 15 H 0.223852 16 H 0.218394 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017748 3 C 0.008863 4 C 0.008861 9 C -0.017711 11 C 0.008880 12 C 0.008854 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212464 2 H 0.027442 3 C 0.084238 4 C 0.084234 5 H -0.009729 6 H 0.018005 7 H -0.009737 8 H 0.018026 9 C -0.212403 10 H 0.027452 11 C 0.084139 12 C 0.084175 13 H -0.009708 14 H 0.018053 15 H -0.009724 16 H 0.018000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185022 2 H 0.000000 3 C 0.092515 4 C 0.092523 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.184950 10 H 0.000000 11 C 0.092484 12 C 0.092451 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): = 569.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6419 ZZ= -36.8772 XY= -0.0051 XZ= 2.0262 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3221 ZZ= 2.0868 XY= -0.0051 XZ= 2.0262 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0023 ZZZ= 0.0005 XYY= 0.0010 XXY= -0.0010 XXZ= 0.0003 XZZ= -0.0002 YZZ= 0.0015 YYZ= -0.0012 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6379 YYYY= -308.2178 ZZZZ= -86.4953 XXXY= -0.0329 XXXZ= 13.2451 YYYX= -0.0103 YYYZ= 0.0050 ZZZX= 2.6552 ZZZY= 0.0024 XXYY= -111.4809 XXZZ= -73.4626 YYZZ= -68.8260 XXYZ= 0.0038 YYXZ= 4.0252 ZZXY= -0.0014 N-N= 2.317589552959D+02 E-N=-1.001858791107D+03 KE= 2.312267129919D+02 Exact polarizability: 64.163 -0.005 70.941 5.804 0.004 49.761 Approx polarizability: 63.867 -0.005 69.192 7.400 0.005 45.873 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 --- -817.9916 -2.0631 -0.0003 0.0002 0.0006 0.7145 Low frequencies --- 2.2087 209.5356 395.9800 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0430244 2.5569221 0.4526962 Diagonal vibrational hyperpolarizability: 0.0090349 0.0144591 -0.0009060 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 -- -817.9916 209.5356 395.9800 Red. masses -- 9.8836 2.2189 6.7657 Frc consts -- 3.8964 0.0574 0.6250 IR Inten -- 5.8557 1.5748 0.0000 Raman Activ -- 0.0000 0.0000 16.9126 Depolar (P) -- 0.5067 0.3457 0.3838 Depolar (U) -- 0.6726 0.5138 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1995 422.0133 497.0569 Red. masses -- 4.3760 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0003 6.3521 0.0000 Raman Activ -- 17.2199 0.0009 3.8828 Depolar (P) -- 0.7500 0.7473 0.5423 Depolar (U) -- 0.8571 0.8554 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0880 574.8164 876.1932 Red. masses -- 1.5774 2.6373 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2930 0.0000 171.7207 Raman Activ -- 0.0000 36.2090 0.0001 Depolar (P) -- 0.7421 0.7495 0.7063 Depolar (U) -- 0.8519 0.8568 0.8279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6233 905.2346 909.6280 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6299 0.5705 0.5581 IR Inten -- 0.0013 30.2112 0.0018 Raman Activ -- 9.7526 0.0001 0.7402 Depolar (P) -- 0.7223 0.7029 0.7500 Depolar (U) -- 0.8388 0.8256 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.16 -0.21 -0.11 0.26 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 12 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.19 -0.07 14 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.20 0.11 0.25 15 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1398 1087.1524 1097.1022 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4807 0.0000 38.3955 Raman Activ -- 0.0000 36.3931 0.0000 Depolar (P) -- 0.5114 0.1282 0.4375 Depolar (U) -- 0.6767 0.2272 0.6087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 6 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 7 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 8 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 14 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4086 1135.3240 1137.2847 Red. masses -- 1.0524 1.7030 1.0262 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0001 4.2913 2.7780 Raman Activ -- 3.5604 0.0000 0.0000 Depolar (P) -- 0.7500 0.7242 0.4524 Depolar (U) -- 0.8571 0.8400 0.6230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 6 1 0.26 0.16 0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 12 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 14 1 -0.26 -0.16 -0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9058 1221.9430 1247.3450 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9806 12.6133 7.7108 Depolar (P) -- 0.6644 0.0864 0.7500 Depolar (U) -- 0.7984 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 5 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 7 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 13 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 15 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1409 1367.8117 1391.5427 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6088 2.1357 IR Inten -- 6.2026 2.9377 0.0000 Raman Activ -- 0.0000 0.0000 23.8858 Depolar (P) -- 0.7104 0.5398 0.2108 Depolar (U) -- 0.8307 0.7012 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 13 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 15 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8539 1414.4088 1575.2123 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0000 1.1714 4.9106 Raman Activ -- 26.1094 0.0006 0.0000 Depolar (P) -- 0.7500 0.7479 0.7496 Depolar (U) -- 0.8571 0.8557 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 7 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9554 1677.7038 1679.4533 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.1979 11.5300 Raman Activ -- 18.3200 0.0000 0.0029 Depolar (P) -- 0.7500 0.6886 0.7471 Depolar (U) -- 0.8571 0.8156 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 6 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 12 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 13 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 14 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 15 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6978 1731.9760 3299.2292 Red. masses -- 1.2185 2.5164 1.0604 Frc consts -- 2.0280 4.4475 6.8008 IR Inten -- 0.0018 0.0000 18.8951 Raman Activ -- 18.7504 3.3314 0.2565 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 4 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.01 0.03 -0.01 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.23 6 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 -0.10 0.30 -0.15 7 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.28 8 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.12 -0.34 -0.18 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.01 -0.03 -0.01 12 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 13 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.28 14 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.12 0.35 -0.18 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.04 -0.01 0.23 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.10 -0.29 -0.15 34 35 36 A A A Frequencies -- 3299.7320 3304.0270 3306.0956 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8398 6.8076 IR Inten -- 0.0975 0.0122 42.1516 Raman Activ -- 48.4804 148.7912 0.0406 Depolar (P) -- 0.7495 0.2697 0.4656 Depolar (U) -- 0.8568 0.4249 0.6354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 0.02 0.14 0.00 0.36 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 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 5 1 0.06 0.01 0.34 0.04 0.01 0.22 -0.06 -0.02 -0.34 6 1 -0.12 0.35 -0.18 -0.10 0.28 -0.15 0.11 -0.31 0.16 7 1 -0.05 0.01 -0.30 0.04 -0.01 0.24 0.05 -0.01 0.33 8 1 0.10 0.29 0.15 -0.11 -0.30 -0.16 -0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 13 1 -0.05 -0.01 -0.30 -0.04 -0.01 -0.23 -0.05 -0.01 -0.33 14 1 0.10 -0.30 0.16 0.10 -0.29 0.15 0.11 -0.30 0.16 15 1 0.06 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.34 16 1 -0.12 -0.34 -0.18 0.10 0.29 0.15 -0.11 -0.32 -0.17 37 38 39 A A A Frequencies -- 3316.9137 3319.4989 3372.5422 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4695 IR Inten -- 26.5824 0.0006 6.2343 Raman Activ -- 0.0005 320.3426 0.0101 Depolar (P) -- 0.5817 0.1411 0.4782 Depolar (U) -- 0.7355 0.2473 0.6470 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 0.23 0.00 0.58 0.21 0.00 0.52 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 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 6 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 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 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.37 14 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 15 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1561 3378.5482 3383.0497 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4893 7.4997 IR Inten -- 0.0007 0.0062 43.2830 Raman Activ -- 123.5455 94.4024 0.0149 Depolar (P) -- 0.6468 0.7443 0.7461 Depolar (U) -- 0.7855 0.8534 0.8546 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 0.01 0.00 0.03 -0.06 0.00 -0.16 3 6 -0.01 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 4 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 5 1 0.07 0.03 0.42 -0.04 -0.02 -0.29 -0.06 -0.03 -0.37 6 1 0.11 -0.34 0.16 -0.07 0.21 -0.10 -0.09 0.27 -0.13 7 1 0.04 -0.02 0.26 0.07 -0.03 0.44 -0.06 0.03 -0.36 8 1 0.07 0.22 0.11 0.11 0.33 0.16 -0.09 -0.27 -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 -0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 11 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 12 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 13 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.35 14 1 -0.11 0.33 -0.16 0.08 -0.22 0.10 -0.09 0.26 -0.13 15 1 -0.05 0.02 -0.27 -0.07 0.03 -0.43 -0.06 0.03 -0.37 16 1 -0.07 -0.22 -0.11 -0.11 -0.33 -0.16 -0.09 -0.27 -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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 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 -- 393.12893 447.42019 730.18580 X 0.99990 -0.00034 0.01382 Y 0.00034 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59071 4.03366 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.3 (Joules/Mol) 95.77205 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.73 603.13 607.18 715.15 (Kelvin) 759.80 827.03 1260.65 1261.26 1302.43 1308.75 1466.31 1564.17 1578.48 1593.31 1633.48 1636.30 1676.04 1758.10 1794.65 1823.13 1967.97 2002.12 2031.34 2035.02 2266.38 2310.61 2413.84 2416.36 2418.15 2491.92 4746.85 4747.57 4753.75 4756.73 4772.29 4776.01 4852.33 4860.41 4860.97 4867.45 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 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 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813748D-57 -57.089510 -131.453455 Total V=0 0.129362D+14 13.111806 30.191049 Vib (Bot) 0.217022D-69 -69.663496 -160.406127 Vib (Bot) 1 0.948064D+00 -0.023162 -0.053333 Vib (Bot) 2 0.451435D+00 -0.345405 -0.795324 Vib (Bot) 3 0.419124D+00 -0.377657 -0.869587 Vib (Bot) 4 0.415435D+00 -0.381497 -0.878430 Vib (Bot) 5 0.331515D+00 -0.479496 -1.104081 Vib (Bot) 6 0.303384D+00 -0.518007 -1.192755 Vib (Bot) 7 0.266472D+00 -0.574348 -1.322486 Vib (V=0) 0.345001D+01 0.537820 1.238377 Vib (V=0) 1 0.157183D+01 0.196406 0.452242 Vib (V=0) 2 0.117364D+01 0.069536 0.160112 Vib (V=0) 3 0.115243D+01 0.061615 0.141873 Vib (V=0) 4 0.115007D+01 0.060723 0.139819 Vib (V=0) 5 0.109992D+01 0.041361 0.095236 Vib (V=0) 6 0.108484D+01 0.035367 0.081436 Vib (V=0) 7 0.106658D+01 0.027991 0.064453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108188 11.762038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008550 0.000015715 -0.000001893 2 1 0.000016740 0.000007340 -0.000007663 3 6 0.000015164 -0.000015711 0.000000686 4 6 -0.000026125 0.000012379 0.000016850 5 1 0.000014545 0.000001061 0.000002968 6 1 -0.000015732 -0.000005419 -0.000000015 7 1 0.000001374 -0.000011820 0.000004126 8 1 0.000007016 -0.000006969 -0.000002310 9 6 0.000029931 -0.000016666 -0.000020162 10 1 -0.000011096 -0.000004068 0.000001902 11 6 -0.000029002 0.000015476 -0.000007756 12 6 -0.000000012 0.000012292 0.000012313 13 1 0.000018304 -0.000000194 0.000014529 14 1 0.000004134 0.000006433 0.000002500 15 1 -0.000005165 -0.000011514 -0.000027952 16 1 -0.000011527 0.000001664 0.000011875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029931 RMS 0.000012965 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 --- -0.28941 0.00359 0.01203 0.01544 0.01582 Eigenvalues --- 0.02347 0.02414 0.03181 0.03516 0.04119 Eigenvalues --- 0.04489 0.05141 0.05556 0.06031 0.06081 Eigenvalues --- 0.08185 0.09063 0.10240 0.10573 0.10631 Eigenvalues --- 0.11344 0.17519 0.17941 0.18299 0.19029 Eigenvalues --- 0.19106 0.24831 0.25959 0.31221 0.36055 Eigenvalues --- 0.45859 0.54201 0.68506 0.72708 0.90150 Eigenvalues --- 1.01486 1.01907 1.02344 1.11824 1.23947 Eigenvalues --- 1.24664 1.36212 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X12 X4 X3 X11 Y9 1 -0.47674 -0.47668 0.47666 0.47664 -0.13424 Y1 Z11 Z4 Z12 Z3 1 -0.13421 -0.07267 0.07266 0.07255 -0.07251 Angle between quadratic step and forces= 71.18 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000017 -0.000003 -0.000002 0.000013 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.66927 -0.00001 0.00000 0.00006 0.00004 -2.66922 Y1 -0.00179 0.00002 0.00000 0.00016 0.00018 -0.00160 Z1 -0.52465 0.00000 0.00000 0.00004 0.00007 -0.52458 X2 -3.41032 0.00002 0.00000 0.00061 0.00058 -3.40975 Y2 -0.00272 0.00001 0.00000 0.00061 0.00064 -0.00208 Z2 -2.41784 -0.00001 0.00000 -0.00018 -0.00014 -2.41798 X3 -1.84791 0.00002 0.00000 0.00023 0.00024 -1.84767 Y3 2.27833 -0.00002 0.00000 -0.00010 -0.00007 2.27825 Z3 0.48486 0.00000 0.00000 0.00039 0.00041 0.48527 X4 -1.84474 -0.00003 0.00000 -0.00022 -0.00023 -1.84497 Y4 -2.28037 0.00001 0.00000 -0.00006 -0.00003 -2.28040 Z4 0.48556 0.00002 0.00000 -0.00022 -0.00020 0.48536 X5 -1.55705 0.00001 0.00000 0.00075 0.00079 -1.55627 Y5 2.41469 0.00000 0.00000 -0.00050 -0.00048 2.41421 Z5 2.48929 0.00000 0.00000 0.00035 0.00037 2.48966 X6 -2.46045 -0.00002 0.00000 -0.00014 -0.00013 -2.46058 Y6 4.01560 -0.00001 0.00000 0.00002 0.00004 4.01564 Z6 -0.37602 0.00000 0.00000 0.00088 0.00090 -0.37512 X7 -1.55280 0.00000 0.00000 -0.00055 -0.00054 -1.55333 Y7 -2.41536 -0.00001 0.00000 -0.00061 -0.00059 -2.41594 Z7 2.48993 0.00000 0.00000 -0.00020 -0.00018 2.48975 X8 -2.45577 0.00001 0.00000 0.00008 0.00006 -2.45571 Y8 -4.01869 -0.00001 0.00000 0.00009 0.00012 -4.01857 Z8 -0.37425 0.00000 0.00000 -0.00075 -0.00073 -0.37497 X9 2.66916 0.00003 0.00000 0.00005 0.00005 2.66920 Y9 0.00148 -0.00002 0.00000 0.00016 0.00017 0.00165 Z9 0.52473 -0.00002 0.00000 -0.00013 -0.00016 0.52457 X10 3.41005 -0.00001 0.00000 -0.00035 -0.00033 3.40973 Y10 0.00169 0.00000 0.00000 0.00044 0.00045 0.00214 Z10 2.41799 0.00000 0.00000 0.00003 -0.00002 2.41797 X11 1.84779 -0.00003 0.00000 -0.00006 -0.00008 1.84771 Y11 -2.27821 0.00002 0.00000 0.00002 0.00003 -2.27818 Z11 -0.48558 -0.00001 0.00000 0.00031 0.00029 -0.48529 X12 1.84500 0.00000 0.00000 -0.00011 -0.00011 1.84489 Y12 2.28046 0.00001 0.00000 0.00000 0.00001 2.28047 Z12 -0.48490 0.00001 0.00000 -0.00044 -0.00046 -0.48536 X13 1.55579 0.00002 0.00000 0.00050 0.00045 1.55624 Y13 -2.41369 0.00000 0.00000 -0.00047 -0.00046 -2.41415 Z13 -2.48995 0.00001 0.00000 0.00030 0.00028 -2.48967 X14 2.46065 0.00000 0.00000 -0.00007 -0.00009 2.46056 Y14 -4.01586 0.00001 0.00000 0.00027 0.00028 -4.01558 Z14 0.37432 0.00000 0.00000 0.00082 0.00079 0.37511 X15 1.55368 -0.00001 0.00000 -0.00033 -0.00036 1.55332 Y15 2.41650 -0.00001 0.00000 -0.00050 -0.00049 2.41601 Z15 -2.48923 -0.00003 0.00000 -0.00051 -0.00053 -2.48976 X16 2.45603 -0.00001 0.00000 -0.00035 -0.00033 2.45569 Y16 4.01843 0.00000 0.00000 0.00020 0.00020 4.01863 Z16 0.37565 0.00001 0.00000 -0.00066 -0.00069 0.37496 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-3.958106D-08 Optimization completed. -- Stationary point found. 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THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 21:35:50 2009.