Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/40468/Gau-23663.inp -scrdir=/home/scan-user-1/run/40468/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 23664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5278934.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extr abasis ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,10=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------ Cis_Mo(P(OH3)2)_hypervalent_FREQ_2DZ_kga08 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00452 0.69861 0.01624 C 1.49631 2.04424 -0.02921 O 2.36479 2.84489 -0.05556 C -1.36423 2.18078 0.07722 O -2.15334 3.06126 0.11338 C -0.05982 0.71871 -2.0251 O -0.09744 0.73685 -3.20638 C 0.09146 0.66823 2.05265 O 0.17236 0.65068 3.23247 P 1.72187 -1.13318 -0.05356 P -1.79023 -0.9927 0.04754 O 2.71994 -1.05092 -1.32052 H 3.56181 -1.55058 -1.33996 O 1.19181 -2.67605 -0.02759 H 0.26415 -2.86153 -0.32209 O 2.86578 -1.23592 1.10812 H 2.64162 -1.40619 2.04187 O -1.47103 -2.43758 -0.7843 H -1.57543 -2.45445 -1.75767 O -2.14523 -1.71509 1.45537 H -2.4361 -2.64624 1.52811 O -3.21719 -0.57372 -0.60452 H -4.06667 -1.04137 -0.47931 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 42 0 -0.004519 0.698609 0.016243 2 6 0 1.496306 2.044236 -0.029213 3 8 0 2.364787 2.844891 -0.055563 4 6 0 -1.364232 2.180782 0.077216 5 8 0 -2.153342 3.061264 0.113381 6 6 0 -0.059820 0.718711 -2.025098 7 8 0 -0.097440 0.736850 -3.206380 8 6 0 0.091464 0.668228 2.052650 9 8 0 0.172363 0.650684 3.232467 10 15 0 1.721866 -1.133181 -0.053556 11 15 0 -1.790232 -0.992704 0.047541 12 8 0 2.719937 -1.050916 -1.320520 13 1 0 3.561805 -1.550582 -1.339957 14 8 0 1.191810 -2.676047 -0.027589 15 1 0 0.264150 -2.861526 -0.322089 16 8 0 2.865778 -1.235918 1.108118 17 1 0 2.641624 -1.406189 2.041870 18 8 0 -1.471025 -2.437583 -0.784304 19 1 0 -1.575426 -2.454450 -1.757667 20 8 0 -2.145228 -1.715094 1.455374 21 1 0 -2.436097 -2.646236 1.528109 22 8 0 -3.217191 -0.573721 -0.604518 23 1 0 -4.066671 -1.041374 -0.479307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.016247 0.000000 3 O 3.197701 1.181525 0.000000 4 C 2.012306 2.865772 3.790020 0.000000 5 O 3.195155 3.791386 4.526461 1.182899 0.000000 6 C 2.042189 2.856939 3.778681 2.873824 3.800458 7 O 3.224189 3.787304 4.520403 3.804169 4.544276 8 C 2.038894 2.863762 3.788195 2.882570 3.811370 9 O 3.221441 3.785944 4.520222 3.828568 4.576953 10 P 2.518081 3.185506 4.029691 4.530282 5.713009 11 P 2.459734 4.475514 5.657026 3.202088 4.070730 12 O 3.502918 3.569974 4.111394 5.392400 6.535667 13 H 4.429086 4.348224 4.733149 6.340134 7.486269 14 O 3.580702 4.730094 5.644237 5.489365 6.642789 15 H 3.586253 5.066605 6.086617 5.313750 6.411969 16 O 3.629489 3.732075 4.272955 5.534400 6.681829 17 H 3.941499 4.184085 4.748426 5.724780 6.831464 18 O 3.553479 5.427883 6.568794 4.699246 5.613262 19 H 3.944146 5.715004 6.819491 4.989667 5.853026 20 O 3.532661 5.440343 6.589130 4.205606 4.961311 21 H 4.402987 6.315819 7.463845 5.153066 5.887016 22 O 3.510759 5.422336 6.568618 3.389027 3.854902 23 H 4.446818 6.377326 7.526371 4.242073 4.565495 6 7 8 9 10 6 C 0.000000 7 O 1.182020 0.000000 8 C 4.080866 5.262869 0.000000 9 O 5.263129 6.445073 1.182717 0.000000 10 P 3.238964 4.092333 3.215492 4.047355 0.000000 11 P 3.196733 4.055232 3.212466 4.086105 3.516360 12 O 3.369727 3.832778 4.608970 5.487738 1.614965 13 H 4.328427 4.701697 5.336306 6.102536 2.283512 14 O 4.132917 4.838878 4.089295 4.768058 1.631585 15 H 3.977850 4.625818 4.257742 4.997891 2.276889 16 O 4.711342 5.593511 3.494958 3.914921 1.633578 17 H 5.324775 6.295968 3.287345 3.427171 2.304625 18 O 3.673317 4.222584 4.487287 5.326591 3.525622 19 H 3.526688 3.803631 5.200784 6.131726 3.939782 20 O 4.731387 5.651320 3.322612 3.758483 4.191647 21 H 5.440114 6.271361 4.201116 4.536362 4.698899 22 O 3.695595 4.268504 4.421558 5.264095 5.001084 23 H 4.641360 5.133595 5.159809 5.883004 5.804899 11 12 13 14 15 11 P 0.000000 12 O 4.713449 0.000000 13 H 5.557039 0.979176 0.000000 14 O 3.425181 2.578351 2.933574 0.000000 15 H 2.801715 3.210306 3.691769 0.990801 0.000000 16 O 4.781465 2.440036 2.564476 2.483137 3.384754 17 H 4.877465 3.382014 3.507754 2.827925 3.654954 18 O 1.697508 4.446857 5.140515 2.778520 1.845048 19 H 2.332728 4.539950 5.232839 3.271066 2.368678 20 O 1.621685 5.640616 6.356978 3.776034 3.206054 21 H 2.311578 6.102821 6.738033 3.947505 3.280384 22 O 1.623866 5.999155 6.888390 4.918527 4.175351 23 H 2.337116 6.838551 7.693741 5.525199 4.700392 16 17 18 19 20 16 O 0.000000 17 H 0.975259 0.000000 18 O 4.881918 5.095578 0.000000 19 H 5.424190 5.772248 0.979091 0.000000 20 O 5.045828 4.832531 2.447999 3.345886 0.000000 21 H 5.502297 5.252135 2.514389 3.402038 0.978223 22 O 6.354065 6.482444 2.560352 2.749961 2.587468 23 H 7.114535 7.175698 2.963073 3.136445 2.808707 21 22 23 21 H 0.000000 22 O 3.074658 0.000000 23 H 3.043694 0.977749 0.000000 Stoichiometry C4H6MoO10P2 Framework group C1[X(C4H6MoO10P2)] Deg. of freedom 63 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 42 0 -0.004519 0.698609 0.016243 2 6 0 1.496306 2.044236 -0.029213 3 8 0 2.364787 2.844891 -0.055563 4 6 0 -1.364232 2.180782 0.077216 5 8 0 -2.153342 3.061264 0.113381 6 6 0 -0.059820 0.718711 -2.025098 7 8 0 -0.097440 0.736850 -3.206380 8 6 0 0.091464 0.668228 2.052650 9 8 0 0.172363 0.650684 3.232467 10 15 0 1.721866 -1.133181 -0.053556 11 15 0 -1.790232 -0.992704 0.047541 12 8 0 2.719937 -1.050916 -1.320520 13 1 0 3.561805 -1.550582 -1.339957 14 8 0 1.191810 -2.676047 -0.027589 15 1 0 0.264150 -2.861526 -0.322089 16 8 0 2.865778 -1.235918 1.108118 17 1 0 2.641624 -1.406189 2.041870 18 8 0 -1.471025 -2.437583 -0.784304 19 1 0 -1.575426 -2.454450 -1.757667 20 8 0 -2.145228 -1.715094 1.455374 21 1 0 -2.436097 -2.646236 1.528109 22 8 0 -3.217191 -0.573721 -0.604518 23 1 0 -4.066671 -1.041374 -0.479307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3604369 0.3288388 0.2720845 Standard basis: LANL2DZ (5D, 7F) There are 186 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 186 basis functions, 459 primitive gaussians, 190 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1290.9819744572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 35672 LenC2= 4801 LenP2D= 20621. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T NBF= 186 NBsUse= 186 1.00D-06 NBFU= 186 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=168811932. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -989.050093112 A.U. after 20 cycles Convg = 0.8538D-09 -V/T = 2.0617 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 186 NOA= 67 NOB= 67 NVA= 119 NVB= 119 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 35672 LenC2= 4801 LenP2D= 20621. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=165458490. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.11D-14 1.39D-09 XBig12= 3.95D+02 9.64D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.11D-14 1.39D-09 XBig12= 8.79D+01 1.85D+00. 69 vectors produced by pass 2 Test12= 1.11D-14 1.39D-09 XBig12= 9.04D-01 1.36D-01. 69 vectors produced by pass 3 Test12= 1.11D-14 1.39D-09 XBig12= 5.02D-03 1.47D-02. 69 vectors produced by pass 4 Test12= 1.11D-14 1.39D-09 XBig12= 1.34D-05 5.56D-04. 68 vectors produced by pass 5 Test12= 1.11D-14 1.39D-09 XBig12= 1.81D-08 1.77D-05. 21 vectors produced by pass 6 Test12= 1.11D-14 1.39D-09 XBig12= 2.03D-11 4.87D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 1.39D-09 XBig12= 1.99D-14 1.66D-08. Inverted reduced A of dimension 437 with in-core refinement. Isotropic polarizability for W= 0.000000 164.00 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22873 -19.22832 -19.21955 -19.21599 -19.20764 Alpha occ. eigenvalues -- -19.19976 -19.19841 -19.17605 -19.17410 -19.16572 Alpha occ. eigenvalues -- -10.31843 -10.31835 -10.31210 -10.30929 -2.46162 Alpha occ. eigenvalues -- -1.49054 -1.48851 -1.48622 -1.14397 -1.14323 Alpha occ. eigenvalues -- -1.13498 -1.13110 -1.12074 -1.09598 -1.06570 Alpha occ. eigenvalues -- -1.06231 -1.03919 -1.03484 -0.71011 -0.68110 Alpha occ. eigenvalues -- -0.61600 -0.60160 -0.58491 -0.57275 -0.57126 Alpha occ. eigenvalues -- -0.54945 -0.54912 -0.54422 -0.49035 -0.46825 Alpha occ. eigenvalues -- -0.46494 -0.45822 -0.45630 -0.45482 -0.45135 Alpha occ. eigenvalues -- -0.44788 -0.44535 -0.43878 -0.43414 -0.43362 Alpha occ. eigenvalues -- -0.43301 -0.42516 -0.42272 -0.41118 -0.40100 Alpha occ. eigenvalues -- -0.39552 -0.38617 -0.38017 -0.37793 -0.37101 Alpha occ. eigenvalues -- -0.36188 -0.33829 -0.33140 -0.30591 -0.23919 Alpha occ. eigenvalues -- -0.23555 -0.23240 Alpha virt. eigenvalues -- -0.06192 -0.06068 -0.04354 -0.02869 -0.01908 Alpha virt. eigenvalues -- -0.01632 -0.01036 0.00852 0.01312 0.01932 Alpha virt. eigenvalues -- 0.02130 0.02711 0.03426 0.03714 0.05002 Alpha virt. eigenvalues -- 0.05193 0.05620 0.07202 0.08921 0.09558 Alpha virt. eigenvalues -- 0.10668 0.11410 0.13585 0.14740 0.15859 Alpha virt. eigenvalues -- 0.21707 0.24763 0.25565 0.26046 0.27987 Alpha virt. eigenvalues -- 0.29180 0.30110 0.31874 0.33848 0.35446 Alpha virt. eigenvalues -- 0.36411 0.37496 0.39182 0.41256 0.42703 Alpha virt. eigenvalues -- 0.44204 0.44686 0.45600 0.47013 0.49686 Alpha virt. eigenvalues -- 0.50801 0.51111 0.51873 0.55354 0.56368 Alpha virt. eigenvalues -- 0.56496 0.57670 0.59467 0.60253 0.60993 Alpha virt. eigenvalues -- 0.61413 0.61670 0.62906 0.63617 0.64457 Alpha virt. eigenvalues -- 0.66310 0.67598 0.68725 0.69460 0.69581 Alpha virt. eigenvalues -- 0.70077 0.71683 0.72147 0.73462 0.74089 Alpha virt. eigenvalues -- 0.74565 0.76290 0.76519 0.77421 0.78291 Alpha virt. eigenvalues -- 0.79293 0.81917 0.82722 0.83459 0.84432 Alpha virt. eigenvalues -- 0.85844 0.86347 0.88522 0.88881 0.89626 Alpha virt. eigenvalues -- 0.89898 0.90826 0.90910 0.92033 0.93536 Alpha virt. eigenvalues -- 0.94941 0.95916 0.96965 0.98304 0.99477 Alpha virt. eigenvalues -- 1.01904 1.04794 1.08092 1.09857 1.12035 Alpha virt. eigenvalues -- 1.14544 1.15248 1.17047 1.27629 1.32118 Alpha virt. eigenvalues -- 1.37151 1.65860 1.68998 1.69960 1.75216 Alpha virt. eigenvalues -- 1.80248 1.81220 1.83050 1.83980 1.88087 Alpha virt. eigenvalues -- 1.90424 11.18739 14.50943 19.06424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.948430 -0.004290 0.010266 -0.003021 0.010060 0.010658 2 C -0.004290 5.449289 0.568956 -0.017129 -0.000251 -0.003967 3 O 0.010266 0.568956 7.558796 -0.000294 0.000053 -0.000751 4 C -0.003021 -0.017129 -0.000294 5.480957 0.565294 -0.008667 5 O 0.010060 -0.000251 0.000053 0.565294 7.570722 -0.000392 6 C 0.010658 -0.003967 -0.000751 -0.008667 -0.000392 5.380134 7 O 0.008352 -0.000271 0.000049 -0.000355 0.000046 0.572300 8 C -0.007862 -0.000408 -0.000450 -0.016581 -0.000371 -0.011542 9 O 0.007990 -0.000301 0.000045 -0.000273 0.000044 0.000034 10 P 0.165288 0.003114 -0.000570 -0.008286 0.000028 0.017100 11 P 0.103776 -0.011952 0.000043 0.000421 -0.000747 0.013224 12 O -0.044826 0.000654 0.000041 0.000098 0.000000 -0.000518 13 H 0.007807 -0.000087 -0.000009 -0.000004 0.000000 0.000015 14 O -0.055130 0.000223 0.000000 0.000186 0.000000 -0.000967 15 H 0.003673 -0.000014 0.000000 -0.000008 0.000000 -0.000120 16 O -0.045348 -0.001013 0.000061 0.000144 0.000000 -0.000060 17 H -0.000112 -0.000068 -0.000005 -0.000001 0.000000 -0.000001 18 O -0.044512 0.000178 0.000000 0.000201 0.000000 -0.003143 19 H 0.002093 -0.000005 0.000000 0.000000 0.000000 0.000480 20 O -0.037970 0.000099 0.000000 -0.000132 0.000001 0.000125 21 H 0.006949 -0.000004 0.000000 -0.000013 0.000000 0.000007 22 O -0.042257 0.000093 0.000000 0.001155 0.000065 -0.000846 23 H 0.007515 -0.000003 0.000000 -0.000090 -0.000022 0.000001 7 8 9 10 11 12 1 Mo 0.008352 -0.007862 0.007990 0.165288 0.103776 -0.044826 2 C -0.000271 -0.000408 -0.000301 0.003114 -0.011952 0.000654 3 O 0.000049 -0.000450 0.000045 -0.000570 0.000043 0.000041 4 C -0.000355 -0.016581 -0.000273 -0.008286 0.000421 0.000098 5 O 0.000046 -0.000371 0.000044 0.000028 -0.000747 0.000000 6 C 0.572300 -0.011542 0.000034 0.017100 0.013224 -0.000518 7 O 7.565327 0.000033 0.000000 -0.000796 -0.000867 0.000052 8 C 0.000033 5.416071 0.571837 0.012937 0.014104 0.000064 9 O 0.000000 0.571837 7.568262 -0.000746 -0.000955 0.000000 10 P -0.000796 0.012937 -0.000746 3.035648 -0.003161 0.322513 11 P -0.000867 0.014104 -0.000955 -0.003161 3.260433 0.000139 12 O 0.000052 0.000064 0.000000 0.322513 0.000139 8.146641 13 H -0.000011 0.000007 0.000000 -0.028892 -0.000005 0.250101 14 O 0.000019 -0.001361 0.000025 0.322602 -0.002886 -0.045733 15 H -0.000003 -0.000010 -0.000001 -0.031143 -0.004019 0.000045 16 O 0.000000 -0.002176 0.000082 0.304525 -0.000014 -0.042694 17 H 0.000000 0.000916 0.000242 -0.022826 -0.000005 0.002400 18 O 0.000104 -0.000340 0.000001 -0.003338 0.204873 -0.000032 19 H 0.000004 -0.000009 0.000000 0.000305 -0.017043 -0.000003 20 O 0.000000 -0.001730 0.000118 -0.000191 0.318419 0.000000 21 H 0.000000 -0.000028 -0.000023 -0.000004 -0.028544 0.000000 22 O 0.000024 -0.000174 0.000002 0.000056 0.323256 0.000000 23 H -0.000004 0.000000 0.000000 -0.000004 -0.025569 0.000000 13 14 15 16 17 18 1 Mo 0.007807 -0.055130 0.003673 -0.045348 -0.000112 -0.044512 2 C -0.000087 0.000223 -0.000014 -0.001013 -0.000068 0.000178 3 O -0.000009 0.000000 0.000000 0.000061 -0.000005 0.000000 4 C -0.000004 0.000186 -0.000008 0.000144 -0.000001 0.000201 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000015 -0.000967 -0.000120 -0.000060 -0.000001 -0.003143 7 O -0.000011 0.000019 -0.000003 0.000000 0.000000 0.000104 8 C 0.000007 -0.001361 -0.000010 -0.002176 0.000916 -0.000340 9 O 0.000000 0.000025 -0.000001 0.000082 0.000242 0.000001 10 P -0.028892 0.322602 -0.031143 0.304525 -0.022826 -0.003338 11 P -0.000005 -0.002886 -0.004019 -0.000014 -0.000005 0.204873 12 O 0.250101 -0.045733 0.000045 -0.042694 0.002400 -0.000032 13 H 0.367788 -0.001108 0.000011 0.000273 0.000071 -0.000003 14 O -0.001108 8.230934 0.240524 -0.041702 -0.001057 -0.021391 15 H 0.000011 0.240524 0.329278 0.001693 -0.000003 0.032622 16 O 0.000273 -0.041702 0.001693 8.194587 0.253961 -0.000007 17 H 0.000071 -0.001057 -0.000003 0.253961 0.360073 0.000000 18 O -0.000003 -0.021391 0.032622 -0.000007 0.000000 8.374081 19 H 0.000000 0.000619 -0.001848 0.000000 0.000000 0.251337 20 O 0.000000 0.000074 -0.000626 0.000003 -0.000004 -0.042183 21 H 0.000000 -0.000095 0.000020 0.000000 0.000000 0.002177 22 O 0.000000 -0.000009 0.000101 0.000000 0.000000 -0.047495 23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000169 19 20 21 22 23 1 Mo 0.002093 -0.037970 0.006949 -0.042257 0.007515 2 C -0.000005 0.000099 -0.000004 0.000093 -0.000003 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000132 -0.000013 0.001155 -0.000090 5 O 0.000000 0.000001 0.000000 0.000065 -0.000022 6 C 0.000480 0.000125 0.000007 -0.000846 0.000001 7 O 0.000004 0.000000 0.000000 0.000024 -0.000004 8 C -0.000009 -0.001730 -0.000028 -0.000174 0.000000 9 O 0.000000 0.000118 -0.000023 0.000002 0.000000 10 P 0.000305 -0.000191 -0.000004 0.000056 -0.000004 11 P -0.017043 0.318419 -0.028544 0.323256 -0.025569 12 O -0.000003 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000619 0.000074 -0.000095 -0.000009 0.000000 15 H -0.001848 -0.000626 0.000020 0.000101 -0.000001 16 O 0.000000 0.000003 0.000000 0.000000 0.000000 17 H 0.000000 -0.000004 0.000000 0.000000 0.000000 18 O 0.251337 -0.042183 0.002177 -0.047495 0.000169 19 H 0.350892 0.002317 0.000109 -0.000340 0.000020 20 O 0.002317 8.160492 0.246365 -0.046817 -0.000583 21 H 0.000109 0.246365 0.373254 -0.000605 0.000745 22 O -0.000340 -0.046817 -0.000605 8.160852 0.244409 23 H 0.000020 -0.000583 0.000745 0.244409 0.378666 Mulliken atomic charges: 1 1 Mo -0.007530 2 C 0.017159 3 O -0.136231 4 C 0.006398 5 O -0.144532 6 C 0.036896 7 O -0.144002 8 C 0.027072 9 O -0.146384 10 P 0.915842 11 P 0.857078 12 O -0.588943 13 H 0.404046 14 O -0.623765 15 H 0.429830 16 O -0.622314 17 H 0.406419 18 O -0.703299 19 H 0.411071 20 O -0.597780 21 H 0.399689 22 O -0.591472 23 H 0.394750 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.007530 2 C 0.017159 3 O -0.136231 4 C 0.006398 5 O -0.144532 6 C 0.036896 7 O -0.144002 8 C 0.027072 9 O -0.146384 10 P 0.915842 11 P 0.857078 12 O -0.184896 14 O -0.193935 16 O -0.215895 18 O -0.292228 20 O -0.198091 22 O -0.196722 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.415585 2 C 1.255005 3 O -0.900090 4 C 1.254199 5 O -0.913981 6 C 1.271306 7 O -0.885060 8 C 1.273836 9 O -0.891667 10 P 2.192670 11 P 2.355882 12 O -0.883431 13 H 0.318998 14 O -1.002771 15 H 0.439445 16 O -0.919545 17 H 0.345854 18 O -0.996152 19 H 0.327268 20 O -0.913163 21 H 0.316788 22 O -0.934723 23 H 0.304916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.415585 2 C 1.255005 3 O -0.900090 4 C 1.254199 5 O -0.913981 6 C 1.271306 7 O -0.885060 8 C 1.273836 9 O -0.891667 10 P 2.192670 11 P 2.355882 12 O -0.564433 13 H 0.000000 14 O -0.563327 15 H 0.000000 16 O -0.573691 17 H 0.000000 18 O -0.668884 19 H 0.000000 20 O -0.596375 21 H 0.000000 22 O -0.629807 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4328.2878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4957 Y= -7.6695 Z= -0.2022 Tot= 8.4310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3919 YY= -126.1099 ZZ= -131.1948 XY= 11.2270 XZ= 2.8478 YZ= 2.2167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1736 YY= -3.5443 ZZ= -8.6293 XY= 11.2270 XZ= 2.8478 YZ= 2.2167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.0215 YYY= -51.9215 ZZZ= 3.8713 XYY= -28.9186 XXY= -86.3807 XXZ= -7.9322 XZZ= 7.6193 YZZ= -33.0814 YYZ= -2.4081 XYZ= 0.6783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1868.7994 YYYY= -2089.6110 ZZZZ= -1497.8623 XXXY= 86.3311 XXXZ= -51.5386 YYYX= 113.3505 YYYZ= -8.4810 ZZZX= 52.3734 ZZZY= 4.3242 XXYY= -692.4958 XXZZ= -543.1821 YYZZ= -478.6941 XXYZ= 19.9318 YYXZ= -19.0247 ZZXY= 1.1541 N-N= 1.290981974457D+03 E-N=-4.884189317925D+03 KE= 9.315829004010D+02 Exact polarizability: 166.309 2.941 159.427 1.815 -1.528 166.265 Approx polarizability: 292.985 4.825 280.823 8.139 -5.372 379.300 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 35672 LenC2= 5051 LenP2D= 31605. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -4.0334 -0.0006 0.0008 0.0008 2.2188 5.4915 Low frequencies --- 15.4987 46.0069 55.5153 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 -- 15.1939 46.0056 55.5136 Red. masses -- 7.5500 10.1165 8.4099 Frc consts -- 0.0010 0.0126 0.0153 IR Inten -- 0.0986 1.1323 4.5627 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 2 6 0.01 0.00 -0.04 -0.02 0.02 -0.14 0.06 -0.06 -0.08 3 8 0.02 -0.02 -0.06 -0.04 0.04 -0.27 0.12 -0.14 -0.16 4 6 0.00 0.02 -0.05 0.00 -0.02 0.12 0.04 0.06 0.08 5 8 0.01 0.02 -0.07 -0.01 -0.02 0.23 0.09 0.10 0.17 6 6 0.00 -0.04 0.00 -0.11 -0.06 0.01 -0.12 0.07 0.00 7 8 0.00 -0.08 -0.01 -0.19 -0.12 0.01 -0.23 0.13 0.01 8 6 -0.01 0.07 0.00 0.14 -0.04 0.00 -0.03 0.04 0.00 9 8 -0.02 0.10 0.00 0.25 -0.09 -0.01 -0.08 0.09 0.00 10 15 -0.02 -0.01 0.02 0.03 0.02 0.06 -0.02 0.00 0.07 11 15 0.02 -0.01 0.03 -0.02 0.02 -0.05 0.03 -0.04 -0.07 12 8 0.13 0.12 0.15 0.20 0.10 0.20 -0.08 -0.15 0.02 13 1 0.12 0.10 0.19 0.20 0.11 0.28 -0.06 -0.13 0.06 14 8 -0.04 0.00 -0.22 0.03 0.02 -0.11 -0.01 -0.01 0.29 15 1 -0.02 0.04 -0.28 0.02 0.05 -0.10 0.05 -0.07 0.17 16 8 -0.16 -0.15 0.15 -0.12 -0.04 0.20 0.02 0.14 0.04 17 1 -0.27 -0.23 0.11 -0.24 -0.10 0.16 0.05 0.26 0.07 18 8 -0.05 0.10 -0.19 0.03 0.00 0.01 0.09 0.04 -0.18 19 1 -0.09 0.24 -0.19 -0.04 -0.06 0.02 0.33 0.18 -0.21 20 8 0.24 -0.20 -0.02 -0.23 0.08 -0.07 0.11 -0.20 -0.13 21 1 0.23 -0.20 -0.09 -0.23 0.08 -0.08 0.11 -0.20 -0.21 22 8 -0.08 0.04 0.28 0.07 0.04 -0.24 0.00 -0.04 -0.01 23 1 -0.04 -0.04 0.27 0.02 0.14 -0.23 0.07 -0.21 -0.20 4 5 6 A A A Frequencies -- 58.1221 65.2632 67.8396 Red. masses -- 11.9605 11.7738 9.8714 Frc consts -- 0.0238 0.0295 0.0268 IR Inten -- 0.7692 2.5749 0.9946 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 -0.02 0.03 0.00 -0.02 -0.04 0.03 -0.01 0.08 2 6 0.10 -0.13 0.03 0.04 -0.08 -0.03 0.00 0.02 0.00 3 8 0.20 -0.25 0.04 0.11 -0.15 -0.03 -0.03 0.04 -0.09 4 6 0.09 0.08 -0.02 -0.07 -0.09 0.01 -0.05 -0.08 0.04 5 8 0.19 0.17 -0.07 -0.15 -0.17 0.05 -0.14 -0.16 0.01 6 6 -0.13 -0.06 0.03 0.01 0.23 -0.04 0.03 -0.07 0.09 7 8 -0.29 -0.10 0.04 0.04 0.56 -0.04 0.05 -0.12 0.09 8 6 -0.16 0.04 0.04 0.02 0.11 -0.04 0.03 0.20 0.10 9 8 -0.36 0.10 0.06 0.03 0.30 -0.04 0.00 0.45 0.10 10 15 0.05 0.05 -0.06 -0.01 -0.06 -0.01 0.01 -0.04 -0.01 11 15 0.00 -0.02 0.03 0.01 -0.04 0.02 0.01 0.00 -0.02 12 8 0.06 0.26 -0.03 0.11 -0.02 0.09 -0.12 0.02 -0.11 13 1 0.10 0.33 -0.07 0.11 -0.02 0.15 -0.13 0.00 -0.23 14 8 0.14 0.02 -0.25 -0.01 -0.05 -0.10 -0.02 -0.03 -0.06 15 1 0.09 0.03 -0.13 -0.04 -0.03 -0.06 -0.02 -0.01 -0.07 16 8 0.05 0.00 -0.06 -0.11 -0.09 0.09 0.12 -0.15 -0.14 17 1 0.05 -0.16 -0.09 -0.19 -0.12 0.06 0.21 -0.28 -0.14 18 8 0.08 -0.06 0.12 0.00 -0.12 0.15 0.02 0.07 -0.13 19 1 -0.07 -0.16 0.14 -0.17 -0.25 0.17 0.08 0.16 -0.14 20 8 -0.09 0.07 0.06 -0.01 0.10 0.10 -0.15 -0.11 -0.12 21 1 -0.07 0.06 0.10 -0.01 0.11 0.19 -0.18 -0.11 -0.23 22 8 0.04 -0.10 -0.11 0.01 -0.12 -0.03 0.08 0.12 -0.11 23 1 0.02 -0.05 -0.05 -0.01 -0.03 0.11 0.04 0.16 -0.21 7 8 9 A A A Frequencies -- 83.5947 84.3885 88.9474 Red. masses -- 13.3684 14.4589 14.0211 Frc consts -- 0.0550 0.0607 0.0654 IR Inten -- 0.2630 0.1453 2.3291 Atom AN X Y Z X Y Z X Y Z 1 42 -0.09 0.01 0.04 -0.05 0.00 0.00 0.03 0.04 -0.01 2 6 0.04 -0.15 0.06 -0.02 -0.05 -0.15 0.16 -0.08 -0.03 3 8 0.22 -0.34 0.11 0.02 -0.09 -0.39 0.35 -0.29 -0.06 4 6 -0.06 0.06 -0.07 0.01 0.05 0.16 -0.16 -0.13 0.01 5 8 -0.03 0.09 -0.21 0.09 0.11 0.41 -0.44 -0.38 0.05 6 6 0.02 -0.02 0.04 0.21 -0.03 -0.01 0.01 -0.03 -0.01 7 8 0.18 -0.04 0.03 0.58 -0.06 -0.02 -0.03 -0.15 -0.02 8 6 0.15 0.03 0.02 -0.11 -0.01 0.00 -0.06 -0.06 -0.01 9 8 0.52 0.02 0.00 -0.20 -0.01 0.01 -0.17 -0.22 -0.01 10 15 -0.07 0.08 0.01 -0.03 0.04 -0.02 0.02 0.07 0.00 11 15 -0.07 -0.04 -0.01 -0.04 -0.02 0.01 0.02 0.10 0.01 12 8 -0.11 0.19 -0.01 -0.07 0.13 -0.04 0.02 0.03 0.00 13 1 -0.06 0.28 -0.04 -0.05 0.17 -0.08 0.03 0.04 0.01 14 8 0.04 0.05 0.00 0.03 0.02 -0.05 0.01 0.08 0.06 15 1 0.04 0.01 0.01 0.02 0.01 -0.01 0.02 0.07 0.04 16 8 -0.04 0.17 -0.02 0.00 0.06 -0.05 0.03 0.11 0.00 17 1 0.01 0.17 0.00 0.03 0.01 -0.05 0.04 0.18 0.01 18 8 0.06 0.00 -0.04 0.00 -0.04 0.05 -0.06 0.11 -0.02 19 1 0.12 0.04 -0.05 -0.05 -0.08 0.06 -0.01 0.15 -0.03 20 8 -0.08 -0.12 -0.05 0.00 0.00 0.04 0.04 0.10 0.01 21 1 -0.02 -0.14 -0.11 0.04 0.00 0.07 0.01 0.11 0.01 22 8 -0.07 -0.13 -0.06 -0.08 -0.11 0.03 0.02 0.20 0.08 23 1 -0.04 -0.21 -0.13 -0.06 -0.13 0.10 0.00 0.24 0.09 10 11 12 A A A Frequencies -- 91.5970 119.2700 158.0330 Red. masses -- 14.8141 7.7542 2.2929 Frc consts -- 0.0732 0.0650 0.0337 IR Inten -- 0.4619 8.0092 41.2914 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.01 -0.10 0.00 0.10 0.02 0.01 0.01 0.03 2 6 0.01 0.00 0.14 0.03 0.07 0.01 0.01 0.01 0.01 3 8 0.05 -0.03 0.51 0.07 0.02 -0.04 0.01 0.01 -0.02 4 6 -0.01 0.01 0.13 -0.03 0.07 0.00 0.00 0.01 0.02 5 8 -0.01 -0.01 0.48 -0.10 0.01 -0.01 -0.01 0.00 -0.04 6 6 -0.01 -0.11 -0.12 0.00 0.02 0.03 0.00 0.00 0.03 7 8 -0.01 -0.33 -0.12 -0.02 -0.10 0.02 0.02 -0.03 0.03 8 6 0.02 0.12 -0.12 0.00 0.02 0.03 0.00 0.01 0.03 9 8 0.07 0.31 -0.12 0.00 -0.09 0.02 -0.02 0.01 0.03 10 15 -0.02 0.00 -0.05 -0.10 -0.05 0.01 -0.02 -0.02 -0.07 11 15 0.00 0.00 -0.05 0.10 0.02 -0.02 0.02 -0.01 0.02 12 8 0.05 -0.07 0.00 -0.14 -0.03 -0.02 0.05 -0.14 -0.02 13 1 0.04 -0.09 0.07 -0.21 -0.15 -0.12 0.01 -0.20 0.05 14 8 -0.02 0.01 -0.01 -0.18 -0.01 -0.04 -0.02 -0.01 -0.11 15 1 -0.02 0.00 -0.02 -0.18 0.03 -0.09 -0.03 0.00 -0.09 16 8 -0.09 0.07 0.02 -0.09 -0.21 -0.01 -0.09 0.10 0.00 17 1 -0.15 0.19 0.03 -0.08 -0.54 -0.07 -0.20 0.90 0.12 18 8 0.00 -0.04 0.01 0.23 -0.02 0.04 0.04 0.00 0.00 19 1 -0.07 -0.10 0.02 -0.01 -0.13 0.07 -0.04 -0.01 0.01 20 8 0.08 0.07 0.00 0.18 0.08 0.03 -0.02 -0.02 0.00 21 1 0.08 0.08 0.07 0.14 0.10 0.11 0.05 -0.05 -0.01 22 8 -0.03 -0.07 -0.02 0.08 -0.24 -0.15 0.03 -0.01 -0.02 23 1 -0.02 -0.08 0.05 0.12 -0.31 -0.12 0.01 0.03 0.03 13 14 15 A A A Frequencies -- 176.6658 188.9419 200.5533 Red. masses -- 5.4659 5.2516 7.3492 Frc consts -- 0.1005 0.1105 0.1742 IR Inten -- 6.4330 1.1559 6.3744 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.06 0.01 0.05 0.00 -0.03 0.08 0.01 0.03 2 6 -0.01 -0.03 0.02 0.03 0.03 -0.04 0.04 0.03 0.05 3 8 -0.05 0.01 -0.02 0.03 0.03 0.04 0.05 0.02 -0.05 4 6 0.02 -0.03 0.01 0.03 0.00 -0.02 0.03 -0.02 0.02 5 8 0.04 -0.02 -0.01 0.02 -0.01 0.02 0.02 -0.03 -0.03 6 6 0.01 -0.02 0.02 0.01 -0.01 -0.04 0.05 0.02 0.04 7 8 -0.01 0.01 0.02 0.00 0.02 -0.04 -0.05 -0.03 0.05 8 6 0.00 -0.03 0.02 0.03 0.01 -0.04 0.03 -0.01 0.04 9 8 0.02 0.03 0.02 -0.04 -0.03 -0.04 0.01 0.03 0.05 10 15 -0.11 0.01 0.01 -0.10 0.06 0.00 0.01 0.13 0.00 11 15 0.09 0.00 -0.05 0.08 -0.08 0.09 -0.06 -0.12 -0.13 12 8 -0.15 0.13 0.00 -0.12 0.09 -0.02 0.02 0.01 0.00 13 1 -0.14 0.15 -0.08 -0.16 0.03 -0.09 -0.01 -0.04 0.05 14 8 0.05 -0.06 -0.03 -0.09 0.06 0.04 -0.20 0.21 0.04 15 1 0.04 -0.15 0.08 -0.05 0.02 -0.09 -0.15 0.20 -0.11 16 8 -0.13 0.12 0.03 -0.14 0.05 0.03 0.02 -0.01 -0.02 17 1 -0.13 0.14 0.03 -0.16 -0.28 -0.03 -0.01 0.15 0.00 18 8 -0.13 -0.07 0.00 0.06 -0.07 0.06 -0.28 -0.21 -0.04 19 1 0.11 0.00 -0.03 -0.14 -0.11 0.08 -0.58 -0.40 -0.01 20 8 0.23 0.10 0.03 -0.20 -0.18 -0.02 0.06 0.02 -0.02 21 1 -0.31 0.28 0.12 0.23 -0.33 -0.18 0.08 0.03 0.10 22 8 0.14 0.16 -0.05 0.16 0.08 0.04 -0.10 -0.12 -0.05 23 1 0.20 -0.10 -0.61 0.01 0.46 0.42 -0.13 -0.01 0.18 16 17 18 A A A Frequencies -- 206.9275 225.4269 228.0753 Red. masses -- 4.1639 3.6781 2.5875 Frc consts -- 0.1050 0.1101 0.0793 IR Inten -- 9.5079 12.4574 21.1664 Atom AN X Y Z X Y Z X Y Z 1 42 -0.05 0.05 0.00 0.06 0.05 -0.01 -0.02 0.04 0.00 2 6 -0.05 0.04 -0.02 0.07 0.04 -0.02 -0.02 0.04 0.01 3 8 0.04 -0.06 0.01 0.04 0.08 0.01 0.02 -0.01 -0.01 4 6 -0.07 0.04 0.01 0.06 0.04 -0.01 -0.02 0.04 -0.03 5 8 -0.02 0.09 0.00 -0.04 -0.05 0.01 -0.02 0.04 0.02 6 6 -0.03 0.03 0.00 0.04 0.02 -0.01 0.00 0.01 -0.01 7 8 0.05 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 8 6 -0.02 0.03 -0.01 0.03 0.04 -0.01 -0.04 0.03 -0.02 9 8 0.00 -0.02 -0.01 -0.03 -0.03 -0.01 0.03 -0.02 -0.02 10 15 0.06 0.02 -0.04 -0.03 -0.05 0.02 0.01 -0.06 0.08 11 15 0.03 -0.07 0.06 -0.10 -0.03 0.03 0.03 -0.04 -0.05 12 8 0.12 -0.10 0.00 -0.07 0.05 0.00 -0.07 0.04 0.03 13 1 0.12 -0.11 0.11 -0.08 0.03 -0.09 -0.07 0.04 -0.09 14 8 -0.04 0.05 -0.01 0.11 -0.11 -0.05 0.08 -0.09 -0.04 15 1 -0.06 0.02 0.11 0.07 -0.16 0.14 0.10 -0.11 -0.08 16 8 0.05 -0.08 -0.02 -0.03 0.02 0.03 0.09 -0.09 0.00 17 1 0.03 -0.24 -0.06 -0.02 0.09 0.04 0.13 0.62 0.14 18 8 -0.13 -0.12 0.06 -0.08 -0.04 0.04 -0.06 -0.08 0.01 19 1 0.21 0.00 0.02 0.37 0.12 -0.02 -0.25 -0.20 0.03 20 8 0.02 -0.12 0.02 -0.06 -0.09 0.01 0.00 0.01 -0.03 21 1 -0.31 -0.02 -0.04 -0.29 -0.02 -0.03 0.26 -0.08 -0.02 22 8 0.14 0.13 -0.02 -0.10 -0.06 0.01 0.04 0.05 0.01 23 1 0.19 -0.16 -0.71 0.04 -0.49 -0.57 -0.07 0.34 0.39 19 20 21 A A A Frequencies -- 243.8651 282.9773 306.6324 Red. masses -- 2.4472 1.6143 1.7918 Frc consts -- 0.0857 0.0762 0.0993 IR Inten -- 55.7657 56.4056 115.4375 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.03 0.03 0.01 0.00 0.01 -0.01 0.02 -0.03 3 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 0.02 4 6 0.00 0.03 0.04 0.02 0.02 0.01 0.00 0.00 0.00 5 8 -0.02 0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.01 0.00 6 6 -0.01 0.04 0.03 0.00 0.01 0.00 -0.02 -0.01 -0.01 7 8 0.01 -0.04 0.03 0.00 -0.01 0.00 0.01 0.01 -0.01 8 6 0.01 -0.01 0.03 0.01 0.00 0.01 0.02 0.02 -0.01 9 8 0.00 0.01 0.03 0.00 0.00 0.01 -0.01 -0.02 -0.01 10 15 0.00 -0.03 -0.07 -0.05 -0.05 -0.04 0.00 -0.01 0.00 11 15 0.01 -0.02 -0.05 0.00 0.00 0.00 0.02 -0.07 0.04 12 8 0.04 -0.05 -0.04 0.05 0.04 0.04 0.00 0.00 0.00 13 1 0.02 -0.10 -0.03 0.46 0.70 0.47 0.05 0.09 0.04 14 8 0.14 -0.10 0.04 -0.05 -0.04 0.06 0.01 -0.02 0.03 15 1 0.16 -0.18 0.02 -0.05 -0.05 0.04 0.06 -0.04 -0.12 16 8 -0.09 0.09 0.03 0.01 0.02 -0.09 0.01 0.01 -0.01 17 1 -0.11 -0.75 -0.13 0.09 0.08 -0.06 0.02 0.03 0.00 18 8 -0.05 -0.05 0.00 0.00 -0.01 0.02 -0.02 0.06 -0.13 19 1 -0.15 -0.13 0.01 0.01 -0.03 0.01 -0.34 0.13 -0.10 20 8 0.00 0.02 -0.03 0.01 -0.01 -0.01 -0.02 0.03 0.08 21 1 0.11 -0.01 -0.02 0.10 -0.04 -0.02 -0.78 0.27 0.16 22 8 -0.02 0.01 0.01 0.01 0.01 0.00 0.04 -0.06 -0.02 23 1 -0.09 0.24 0.36 0.00 0.02 0.01 -0.07 0.19 0.17 22 23 24 A A A Frequencies -- 348.0150 371.9800 387.6551 Red. masses -- 2.6443 2.9607 2.6271 Frc consts -- 0.1887 0.2414 0.2326 IR Inten -- 6.3684 74.7845 98.6466 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 -0.02 0.03 0.05 -0.02 0.02 0.01 0.00 -0.02 0.02 3 8 0.01 -0.01 -0.03 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 4 6 -0.02 -0.01 0.00 -0.02 -0.01 0.07 0.03 -0.01 0.09 5 8 0.01 0.01 0.00 0.00 0.01 -0.03 0.01 -0.02 -0.04 6 6 0.05 0.04 0.00 -0.04 0.06 0.00 -0.05 0.10 -0.04 7 8 -0.02 -0.02 0.00 0.02 -0.03 0.00 0.02 -0.04 -0.04 8 6 -0.04 -0.03 0.01 0.02 -0.06 -0.02 0.05 -0.10 -0.03 9 8 0.02 0.01 0.00 -0.01 0.03 -0.02 -0.02 0.04 -0.03 10 15 -0.02 0.01 0.00 0.03 0.01 -0.06 0.02 -0.01 -0.03 11 15 0.04 -0.05 -0.07 0.03 -0.03 0.00 -0.05 0.02 0.00 12 8 0.00 -0.01 0.01 0.03 0.10 -0.06 0.02 0.09 -0.03 13 1 0.02 0.03 0.07 -0.02 0.02 -0.22 -0.08 -0.08 -0.21 14 8 -0.03 0.03 -0.04 0.04 -0.01 0.17 -0.01 0.01 0.08 15 1 -0.09 0.01 0.19 0.16 -0.09 -0.14 -0.05 0.02 0.21 16 8 0.00 -0.02 -0.01 -0.09 -0.14 0.02 -0.04 -0.08 0.02 17 1 0.00 0.04 0.00 -0.29 0.38 0.07 -0.17 0.29 0.05 18 8 0.11 -0.09 0.00 -0.01 0.01 -0.08 0.04 0.00 0.10 19 1 0.64 -0.02 -0.06 -0.08 0.08 -0.07 0.19 -0.05 0.08 20 8 -0.08 0.08 -0.05 -0.10 0.09 0.03 0.11 -0.09 -0.01 21 1 -0.58 0.25 0.05 0.43 -0.06 0.22 -0.50 0.08 -0.19 22 8 -0.04 0.04 0.18 0.02 -0.01 0.07 -0.03 0.03 -0.07 23 1 0.01 -0.05 0.17 0.18 -0.41 -0.31 -0.22 0.46 0.25 25 26 27 A A A Frequencies -- 399.5355 405.8413 422.6495 Red. masses -- 9.6030 8.5162 12.9789 Frc consts -- 0.9032 0.8264 1.3660 IR Inten -- 5.5239 11.0656 8.0450 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.06 0.00 0.01 -0.03 -0.04 -0.04 -0.01 2 6 0.02 -0.01 0.34 -0.02 -0.02 0.06 0.19 0.20 -0.01 3 8 -0.01 0.00 -0.15 -0.02 -0.02 -0.03 0.22 0.19 0.00 4 6 0.01 0.01 0.02 0.01 0.00 -0.28 -0.07 -0.07 0.02 5 8 -0.01 0.00 0.00 0.01 -0.01 0.13 0.03 0.02 -0.01 6 6 0.31 0.24 -0.19 0.34 -0.19 0.13 -0.05 -0.01 0.40 7 8 -0.13 -0.09 -0.18 -0.13 0.07 0.15 0.03 0.00 0.44 8 6 -0.32 -0.24 -0.16 -0.32 0.18 0.09 -0.05 -0.09 -0.38 9 8 0.11 0.10 -0.19 0.13 -0.07 0.06 -0.02 0.04 -0.42 10 15 0.00 0.00 0.03 0.04 0.00 -0.10 0.01 -0.03 0.00 11 15 0.01 0.00 0.08 -0.05 0.00 0.02 0.02 0.04 0.01 12 8 -0.02 -0.05 0.01 0.06 0.07 -0.11 0.01 0.03 0.02 13 1 0.03 0.03 0.09 0.09 0.11 -0.16 -0.03 -0.02 -0.07 14 8 0.00 -0.01 -0.05 0.02 0.01 0.15 -0.04 -0.01 -0.01 15 1 0.04 0.01 -0.17 0.05 -0.04 0.09 -0.08 0.03 0.06 16 8 0.03 0.06 0.00 -0.12 -0.10 0.02 0.02 0.04 0.00 17 1 0.12 -0.27 -0.04 -0.39 0.22 0.01 0.06 -0.01 0.00 18 8 -0.03 0.07 -0.04 0.04 0.02 0.05 -0.05 0.01 0.03 19 1 -0.34 0.13 0.00 0.06 0.01 0.04 -0.04 0.00 0.03 20 8 -0.03 -0.04 0.07 0.06 -0.06 0.02 -0.01 -0.03 -0.03 21 1 0.09 -0.08 0.02 -0.21 0.02 -0.04 -0.18 0.01 -0.20 22 8 0.05 -0.03 -0.04 -0.01 0.03 -0.06 0.00 -0.05 0.00 23 1 0.06 -0.08 -0.18 -0.14 0.29 0.04 0.03 -0.07 0.13 28 29 30 A A A Frequencies -- 425.7362 433.4634 436.2719 Red. masses -- 7.0193 6.9173 7.6317 Frc consts -- 0.7496 0.7658 0.8558 IR Inten -- 68.0504 15.6577 50.7201 Atom AN X Y Z X Y Z X Y Z 1 42 -0.07 -0.02 0.00 -0.02 0.04 0.08 0.03 -0.04 0.09 2 6 0.12 0.25 0.00 -0.10 0.12 0.05 0.09 -0.09 0.04 3 8 0.23 0.15 -0.01 0.05 -0.04 -0.01 -0.03 0.04 -0.01 4 6 -0.01 -0.21 -0.03 0.11 -0.23 0.06 -0.13 0.20 0.07 5 8 0.14 -0.08 0.01 0.20 -0.17 -0.03 -0.18 0.18 -0.01 6 6 -0.03 -0.02 -0.13 -0.07 -0.15 -0.09 0.01 -0.30 -0.15 7 8 0.00 0.01 -0.14 0.02 0.05 -0.09 -0.01 0.11 -0.15 8 6 -0.08 -0.01 0.17 0.01 0.24 -0.15 0.04 0.20 -0.14 9 8 0.04 0.00 0.17 -0.02 -0.08 -0.16 -0.03 -0.07 -0.14 10 15 0.02 -0.04 -0.02 0.03 0.01 0.00 0.02 -0.01 -0.04 11 15 0.08 0.10 0.01 -0.07 -0.05 -0.03 0.07 0.08 -0.03 12 8 0.02 0.05 -0.02 -0.07 -0.06 -0.09 0.04 0.02 -0.04 13 1 -0.01 0.01 -0.15 0.26 0.49 0.07 0.03 0.01 -0.06 14 8 -0.04 -0.02 0.03 0.00 0.03 -0.03 0.01 0.01 0.05 15 1 -0.06 0.01 0.08 0.00 0.04 -0.01 0.00 -0.01 0.10 16 8 -0.01 0.02 0.01 -0.04 0.00 0.07 -0.03 -0.03 0.00 17 1 -0.05 0.10 0.02 -0.14 -0.12 0.03 -0.14 0.04 -0.01 18 8 -0.12 0.02 0.05 0.08 -0.03 -0.03 -0.06 -0.02 0.06 19 1 -0.16 0.00 0.06 0.18 -0.06 -0.03 -0.19 -0.18 0.07 20 8 -0.04 -0.05 -0.09 0.04 0.04 0.03 -0.01 -0.02 -0.11 21 1 -0.36 0.02 -0.45 0.26 0.00 0.29 -0.42 0.09 -0.38 22 8 0.00 -0.11 0.03 -0.04 0.08 -0.01 -0.02 -0.06 0.05 23 1 0.17 -0.37 0.17 -0.11 0.17 -0.16 0.12 -0.30 0.15 31 32 33 A A A Frequencies -- 441.3329 452.0264 457.1960 Red. masses -- 3.2163 2.5584 2.7052 Frc consts -- 0.3691 0.3080 0.3332 IR Inten -- 62.0848 178.6816 167.8436 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 -0.03 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 2 6 0.11 0.07 0.01 0.00 -0.04 0.01 0.11 0.03 -0.01 3 8 0.10 0.10 -0.01 -0.03 -0.01 0.00 0.07 0.09 0.00 4 6 -0.07 0.01 0.01 0.11 -0.01 0.01 -0.05 0.04 0.00 5 8 -0.02 0.05 0.00 0.04 -0.08 0.00 -0.05 0.06 0.00 6 6 -0.01 -0.06 -0.05 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 7 8 0.00 0.02 -0.05 0.00 0.01 0.00 0.00 0.01 -0.02 8 6 -0.02 0.00 0.01 -0.03 0.07 -0.02 -0.01 -0.06 0.04 9 8 0.01 0.00 0.02 0.01 -0.02 -0.03 0.01 0.02 0.04 10 15 -0.09 0.08 -0.01 -0.05 -0.02 -0.02 0.03 -0.03 0.01 11 15 -0.05 -0.06 0.01 0.00 0.00 -0.01 -0.07 -0.04 -0.01 12 8 0.04 -0.03 0.08 0.12 0.10 0.12 -0.02 0.00 -0.03 13 1 -0.13 -0.33 0.27 -0.36 -0.71 -0.12 0.06 0.13 -0.06 14 8 0.09 0.00 0.02 -0.04 -0.05 0.05 -0.03 0.00 0.00 15 1 0.11 -0.14 0.11 -0.03 -0.04 -0.03 0.02 0.09 -0.22 16 8 -0.01 -0.09 -0.11 0.03 0.04 -0.11 0.01 0.03 0.04 17 1 0.05 0.04 -0.07 0.16 -0.01 -0.09 -0.02 -0.04 0.02 18 8 0.01 0.02 -0.03 0.05 -0.02 -0.01 0.16 -0.03 -0.01 19 1 0.49 0.26 -0.09 -0.33 -0.21 0.04 -0.62 -0.42 0.08 20 8 0.03 0.03 0.07 -0.01 0.00 -0.02 0.03 -0.01 0.03 21 1 0.29 -0.04 0.27 -0.06 0.02 0.01 -0.07 0.03 0.16 22 8 0.00 0.02 -0.07 -0.01 0.04 0.04 -0.06 0.13 0.03 23 1 -0.14 0.34 0.12 0.03 -0.11 -0.19 -0.07 0.02 -0.45 34 35 36 A A A Frequencies -- 473.3811 485.9758 523.2916 Red. masses -- 2.7273 10.8378 12.0918 Frc consts -- 0.3601 1.5081 1.9509 IR Inten -- 79.6972 35.0793 1.1279 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.02 0.38 -0.31 -0.02 0.02 -0.01 0.59 3 8 -0.02 -0.03 0.01 -0.07 0.18 0.01 -0.01 0.00 -0.19 4 6 0.02 -0.04 0.00 0.43 0.25 -0.02 -0.03 0.00 -0.57 5 8 0.04 -0.04 0.00 -0.06 -0.20 0.00 0.01 0.00 0.18 6 6 0.00 0.02 0.02 -0.27 0.02 0.01 -0.33 0.02 0.01 7 8 0.00 -0.01 0.03 0.10 -0.01 0.00 0.09 -0.01 0.00 8 6 0.00 -0.02 -0.01 -0.27 0.02 0.02 0.31 0.00 -0.02 9 8 0.00 0.01 -0.01 0.10 -0.01 0.00 -0.09 0.00 0.00 10 15 -0.07 0.11 0.01 0.05 0.05 0.01 -0.01 0.00 -0.02 11 15 0.02 0.04 -0.01 0.04 -0.03 0.00 0.00 0.00 0.01 12 8 -0.04 -0.10 0.02 -0.04 -0.07 -0.08 0.01 0.00 0.00 13 1 0.08 0.09 0.43 0.17 0.28 0.05 0.00 -0.03 0.02 14 8 0.16 0.04 0.01 0.03 0.09 -0.02 0.01 0.00 0.02 15 1 0.25 -0.13 -0.13 0.04 0.05 -0.02 0.03 -0.02 -0.02 16 8 -0.03 -0.12 -0.05 0.00 -0.06 0.07 -0.01 -0.01 -0.01 17 1 -0.01 0.07 -0.01 -0.12 -0.02 0.05 -0.04 0.07 0.00 18 8 0.03 0.03 0.06 -0.05 -0.04 -0.03 0.01 0.01 0.00 19 1 -0.54 -0.29 0.13 0.20 0.11 -0.07 -0.07 0.01 0.01 20 8 0.00 -0.04 -0.05 -0.03 0.03 0.00 -0.01 -0.01 0.00 21 1 -0.30 0.04 -0.25 -0.04 0.03 0.04 -0.08 0.01 -0.03 22 8 -0.03 0.00 0.03 0.06 -0.02 0.03 0.00 0.00 0.00 23 1 0.06 -0.20 -0.13 0.04 0.05 0.12 0.00 -0.02 -0.04 37 38 39 A A A Frequencies -- 537.7143 575.8138 602.3514 Red. masses -- 12.1814 13.8636 14.1311 Frc consts -- 2.0752 2.7083 3.0208 IR Inten -- 0.1118 65.3014 87.5015 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.01 0.00 -0.16 -0.15 0.00 0.01 2 6 0.35 -0.39 -0.03 0.04 -0.02 0.58 0.17 -0.09 -0.01 3 8 -0.12 0.11 0.01 -0.01 0.01 -0.17 0.02 0.09 0.00 4 6 -0.40 -0.36 0.01 0.02 -0.01 0.60 0.21 0.11 -0.02 5 8 0.13 0.11 0.00 0.00 0.00 -0.18 0.00 -0.10 0.00 6 6 0.04 0.41 0.01 0.01 -0.21 0.08 0.60 0.01 -0.02 7 8 -0.01 -0.14 0.00 0.00 0.05 0.09 -0.18 0.00 0.01 8 6 0.01 0.40 0.00 0.02 0.21 0.09 0.62 -0.01 -0.04 9 8 -0.01 -0.13 -0.01 0.00 -0.06 0.09 -0.19 0.00 0.01 10 15 0.00 -0.01 0.00 0.00 0.01 0.03 0.01 0.01 0.00 11 15 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 0.01 12 8 -0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 -0.02 -0.02 13 1 0.03 0.06 0.02 -0.01 0.06 -0.02 0.03 0.01 0.02 14 8 0.01 -0.01 0.00 0.01 0.01 -0.02 0.03 0.06 0.01 15 1 0.02 -0.02 -0.04 0.04 0.02 -0.11 0.05 0.02 -0.06 16 8 0.00 0.00 0.00 0.04 -0.02 0.02 0.01 -0.03 0.02 17 1 -0.01 -0.01 0.00 0.11 0.07 0.05 -0.04 0.09 0.03 18 8 0.00 0.00 0.01 0.00 0.04 0.01 -0.01 -0.07 -0.05 19 1 -0.08 -0.02 0.01 -0.08 0.10 0.02 0.04 0.07 -0.06 20 8 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.01 0.02 0.01 21 1 -0.03 0.01 0.01 -0.08 -0.03 -0.09 0.02 0.01 0.03 22 8 -0.01 0.01 -0.01 0.03 -0.01 -0.01 0.04 0.00 0.02 23 1 -0.01 0.02 0.01 -0.01 0.04 -0.08 0.02 0.04 0.01 40 41 42 A A A Frequencies -- 616.2489 700.1163 759.7976 Red. masses -- 14.2145 3.7716 2.5193 Frc consts -- 3.1805 1.0892 0.8569 IR Inten -- 89.0846 191.9649 340.4185 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.23 -0.34 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 3 8 -0.13 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.24 -0.31 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 5 8 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 -0.51 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 7 8 0.00 0.15 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.52 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 9 8 -0.01 0.15 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 15 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 11 15 0.01 -0.01 0.00 -0.02 0.14 0.10 -0.08 0.04 0.01 12 8 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 -0.01 -0.01 -0.03 0.06 -0.01 -0.02 0.05 14 8 0.00 -0.03 0.00 0.02 0.03 0.02 0.01 0.00 0.00 15 1 0.02 -0.08 -0.01 0.25 -0.08 -0.71 -0.01 0.04 0.01 16 8 -0.02 0.01 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.01 17 1 0.09 0.01 0.00 0.09 0.01 0.00 -0.05 0.00 0.00 18 8 -0.02 -0.03 -0.02 0.05 -0.30 -0.14 -0.01 -0.02 -0.02 19 1 0.09 0.04 -0.03 0.16 0.28 -0.19 -0.04 -0.05 -0.01 20 8 -0.02 0.01 -0.01 0.02 0.02 0.03 0.01 0.05 -0.10 21 1 0.01 0.01 0.03 -0.08 0.01 -0.30 0.06 0.04 -0.10 22 8 0.04 -0.02 0.02 -0.05 0.02 -0.04 0.17 -0.14 0.14 23 1 0.00 0.06 0.01 -0.01 -0.01 0.15 -0.33 0.67 -0.57 43 44 45 A A A Frequencies -- 766.3625 800.3898 810.5601 Red. masses -- 1.6948 2.6149 3.1606 Frc consts -- 0.5865 0.9870 1.2235 IR Inten -- 63.0301 241.1947 270.4961 Atom AN X Y Z X Y Z X Y Z 1 42 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 0.01 0.00 0.00 0.01 3 8 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 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 15 -0.01 -0.01 -0.04 -0.05 0.01 -0.06 0.08 -0.06 0.01 11 15 0.00 0.05 -0.01 -0.01 0.00 0.09 -0.01 0.00 0.05 12 8 -0.03 0.00 0.04 -0.03 0.00 0.02 -0.06 -0.04 0.15 13 1 -0.01 0.04 -0.03 -0.04 -0.03 0.11 0.05 0.23 -0.49 14 8 0.04 0.03 -0.02 0.01 -0.02 0.00 0.07 0.13 0.00 15 1 -0.24 0.06 0.82 -0.06 -0.03 0.19 -0.04 0.14 0.33 16 8 0.04 -0.02 0.02 0.15 -0.01 0.10 -0.18 0.00 -0.15 17 1 -0.21 0.01 -0.02 -0.49 -0.02 -0.03 0.38 0.00 -0.05 18 8 0.02 -0.05 -0.11 0.00 -0.04 -0.01 0.00 -0.01 -0.02 19 1 -0.14 -0.31 -0.08 -0.12 0.05 0.00 -0.12 -0.05 0.00 20 8 -0.03 -0.02 0.12 0.03 0.01 -0.19 0.01 0.00 -0.12 21 1 0.06 -0.09 -0.21 0.00 0.13 0.69 0.02 0.08 0.50 22 8 0.01 0.00 0.00 -0.01 0.02 -0.03 0.01 0.00 -0.01 23 1 0.02 -0.01 -0.01 0.12 -0.17 0.23 0.04 -0.05 0.08 46 47 48 A A A Frequencies -- 828.2389 871.8315 916.6842 Red. masses -- 2.3420 8.2778 1.9712 Frc consts -- 0.9466 3.7071 0.9759 IR Inten -- 511.3138 277.8828 43.5537 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.01 -0.03 -0.09 0.16 0.27 0.00 -0.01 0.01 -0.01 11 15 0.01 -0.02 -0.04 -0.01 0.01 0.04 0.09 -0.06 0.06 12 8 -0.09 -0.04 0.20 -0.08 -0.06 0.16 0.01 0.00 -0.01 13 1 -0.02 0.18 -0.40 0.11 0.36 -0.43 0.02 0.02 -0.04 14 8 0.01 0.07 0.01 -0.15 -0.46 -0.01 0.00 0.00 -0.01 15 1 0.21 -0.11 -0.46 -0.30 0.18 -0.01 -0.09 -0.09 0.34 16 8 0.09 0.01 0.01 -0.06 -0.01 -0.11 0.00 -0.01 0.02 17 1 -0.51 -0.04 -0.13 -0.27 0.07 -0.15 0.19 0.01 0.07 18 8 0.00 0.03 0.05 0.03 -0.04 -0.04 0.01 -0.02 0.00 19 1 0.08 0.21 0.03 0.02 -0.16 -0.03 -0.20 0.40 0.01 20 8 0.00 0.01 0.04 0.01 0.03 -0.02 0.01 0.08 -0.06 21 1 -0.01 -0.03 -0.30 -0.05 0.03 -0.17 0.15 -0.01 -0.44 22 8 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.15 0.01 -0.02 23 1 -0.08 0.09 -0.13 0.01 -0.02 0.05 -0.36 0.30 -0.38 49 50 51 A A A Frequencies -- 942.4917 976.6693 989.8388 Red. masses -- 1.5270 1.7535 1.7668 Frc consts -- 0.7992 0.9855 1.0199 IR Inten -- 45.1395 202.5614 120.9182 Atom AN X Y Z X Y Z X Y Z 1 42 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 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 -0.05 0.03 -0.07 0.00 0.01 -0.01 0.08 -0.02 -0.09 11 15 -0.02 0.01 -0.01 0.09 0.07 -0.02 0.00 -0.01 0.01 12 8 0.02 -0.02 0.02 -0.01 0.00 0.01 -0.12 0.04 0.05 13 1 0.09 0.16 -0.44 -0.01 0.00 0.01 -0.25 -0.25 0.77 14 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 15 1 0.04 -0.15 -0.03 0.04 -0.02 -0.16 -0.03 0.25 -0.09 16 8 0.02 -0.02 0.11 0.00 0.00 0.01 -0.03 0.00 0.05 17 1 0.79 0.02 0.28 0.06 0.01 0.02 0.38 0.02 0.13 18 8 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.01 0.00 19 1 0.01 -0.05 0.00 0.20 -0.33 -0.02 0.07 -0.10 -0.01 20 8 0.00 -0.01 0.01 -0.04 -0.09 0.04 0.01 0.01 0.00 21 1 -0.03 0.00 0.01 -0.04 -0.02 0.65 0.00 0.00 -0.09 22 8 0.03 0.00 0.01 -0.09 -0.03 -0.01 0.00 0.00 0.00 23 1 0.07 -0.06 0.07 -0.33 0.36 -0.34 0.02 -0.02 0.02 52 53 54 A A A Frequencies -- 995.0052 1110.1421 1891.2601 Red. masses -- 1.3892 1.1484 13.3639 Frc consts -- 0.8103 0.8338 28.1634 IR Inten -- 165.6837 430.9086 2073.4401 Atom AN X Y Z X Y Z X Y Z 1 42 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 -0.01 -0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.54 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.40 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.60 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.44 10 15 -0.02 -0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 11 15 0.01 -0.03 0.07 0.01 0.00 -0.01 0.00 0.00 0.01 12 8 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.03 0.02 -0.12 0.04 0.04 -0.12 0.00 0.00 0.01 14 8 0.01 0.02 0.01 0.06 -0.02 0.02 0.00 0.00 0.00 15 1 0.05 0.10 -0.18 -0.15 0.96 -0.11 -0.01 -0.01 0.02 16 8 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.05 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.03 -0.01 18 8 -0.03 0.05 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.39 -0.82 -0.05 -0.02 0.15 0.00 -0.01 -0.02 0.00 20 8 0.02 0.06 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 0.04 0.02 -0.30 -0.01 0.00 0.00 0.01 0.00 0.01 22 8 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 1906.7697 1917.4550 1993.9978 Red. masses -- 13.3334 13.3150 13.2525 Frc consts -- 28.5619 28.8431 31.0455 IR Inten -- 1014.4185 566.6109 428.1730 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.31 -0.29 0.01 0.42 0.39 -0.01 -0.30 -0.27 0.01 3 8 0.22 0.20 -0.01 -0.30 -0.27 0.01 0.21 0.19 -0.01 4 6 -0.45 0.51 0.02 -0.16 0.18 0.01 0.26 -0.28 -0.01 5 8 0.32 -0.36 -0.01 0.11 -0.13 -0.01 -0.17 0.19 0.01 6 6 0.00 0.00 0.12 0.01 -0.01 0.41 0.01 -0.01 0.44 7 8 0.00 0.00 -0.08 -0.01 0.01 -0.29 -0.01 0.00 -0.30 8 6 0.00 0.00 -0.09 -0.02 0.00 -0.35 -0.03 0.01 -0.42 9 8 0.00 0.00 0.06 0.02 0.00 0.24 0.02 0.00 0.29 10 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 58 59 60 A A A Frequencies -- 3474.5174 3714.9230 3721.6112 Red. masses -- 1.0684 1.0658 1.0673 Frc consts -- 7.5996 8.6661 8.7092 IR Inten -- 292.9340 70.1271 51.3401 Atom AN X Y Z X Y Z X Y Z 1 42 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 0.00 0.00 3 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.05 0.03 0.01 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.86 -0.49 -0.05 0.01 -0.01 0.00 14 8 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.92 0.24 0.29 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 19 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.01 -0.32 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 21 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.23 -0.74 0.08 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 23 1 0.01 0.01 0.00 0.01 0.00 0.00 0.47 0.24 -0.06 61 62 63 A A A Frequencies -- 3726.8130 3728.7583 3777.6289 Red. masses -- 1.0663 1.0662 1.0672 Frc consts -- 8.7258 8.7339 8.9726 IR Inten -- 71.3983 91.9830 89.5822 Atom AN X Y Z X Y Z X Y Z 1 42 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 0.00 0.00 3 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.17 0.96 18 8 0.00 0.00 -0.01 -0.01 0.00 -0.06 0.00 0.00 0.00 19 1 0.02 0.01 0.22 0.09 0.04 0.91 0.00 0.00 0.00 20 8 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 1 -0.18 -0.58 0.07 -0.04 -0.12 0.01 0.00 0.00 0.00 22 8 0.04 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 23 1 -0.67 -0.34 0.09 0.33 0.17 -0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 373.84912 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5007.093475488.224926633.01742 X 0.99936 0.03568 0.00375 Y -0.03569 0.99936 0.00239 Z -0.00366 -0.00252 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01730 0.01578 0.01306 Rotational constants (GHZ): 0.36044 0.32884 0.27208 Zero-point vibrational energy 317681.4 (Joules/Mol) 75.92767 (Kcal/Mol) Warning -- explicit consideration of 40 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.86 66.19 79.87 83.62 93.90 (Kelvin) 97.61 120.27 121.42 127.98 131.79 171.60 227.37 254.18 271.84 288.55 297.72 324.34 328.15 350.87 407.14 441.18 500.72 535.20 557.75 574.84 583.91 608.10 612.54 623.66 627.70 634.98 650.36 657.80 681.09 699.21 752.90 773.65 828.47 866.65 886.64 1007.31 1093.18 1102.62 1151.58 1166.21 1191.65 1254.37 1318.90 1356.03 1405.21 1424.16 1431.59 1597.24 2721.10 2743.41 2758.79 2868.91 4999.05 5344.94 5354.56 5362.05 5364.84 5435.16 Zero-point correction= 0.120998 (Hartree/Particle) Thermal correction to Energy= 0.143607 Thermal correction to Enthalpy= 0.144551 Thermal correction to Gibbs Free Energy= 0.067595 Sum of electronic and zero-point Energies= -988.929095 Sum of electronic and thermal Energies= -988.906486 Sum of electronic and thermal Enthalpies= -988.905542 Sum of electronic and thermal Free Energies= -988.982498 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.115 78.030 161.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.649 Rotational 0.889 2.981 33.566 Vibrational 88.337 72.069 84.754 Vibration 1 0.593 1.986 7.180 Vibration 2 0.595 1.979 4.982 Vibration 3 0.596 1.975 4.611 Vibration 4 0.596 1.974 4.520 Vibration 5 0.597 1.971 4.291 Vibration 6 0.598 1.970 4.215 Vibration 7 0.600 1.960 3.805 Vibration 8 0.601 1.960 3.786 Vibration 9 0.602 1.957 3.683 Vibration 10 0.602 1.955 3.626 Vibration 11 0.609 1.933 3.112 Vibration 12 0.621 1.894 2.573 Vibration 13 0.628 1.871 2.363 Vibration 14 0.633 1.855 2.238 Vibration 15 0.638 1.839 2.128 Vibration 16 0.641 1.830 2.071 Vibration 17 0.650 1.802 1.915 Vibration 18 0.651 1.798 1.894 Vibration 19 0.659 1.773 1.775 Vibration 20 0.682 1.705 1.516 Vibration 21 0.697 1.661 1.380 Vibration 22 0.726 1.579 1.175 Vibration 23 0.744 1.530 1.072 Vibration 24 0.756 1.497 1.009 Vibration 25 0.766 1.471 0.964 Vibration 26 0.771 1.458 0.941 Vibration 27 0.785 1.421 0.883 Vibration 28 0.788 1.414 0.873 Vibration 29 0.794 1.397 0.847 Vibration 30 0.797 1.391 0.838 Vibration 31 0.801 1.380 0.822 Vibration 32 0.811 1.356 0.790 Vibration 33 0.815 1.345 0.774 Vibration 34 0.830 1.309 0.728 Vibration 35 0.842 1.281 0.694 Vibration 36 0.878 1.198 0.602 Vibration 37 0.893 1.167 0.570 Vibration 38 0.932 1.084 0.493 Vibration 39 0.961 1.027 0.446 Vibration 40 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.810199D-31 -31.091408 -71.590613 Total V=0 0.366347D+25 24.563893 56.560453 Vib (Bot) 0.590040D-46 -46.229119 -106.446480 Vib (Bot) 1 0.136356D+02 1.134674 2.612684 Vib (Bot) 2 0.449511D+01 0.652740 1.502989 Vib (Bot) 3 0.372172D+01 0.570744 1.314187 Vib (Bot) 4 0.355368D+01 0.550678 1.267982 Vib (Bot) 5 0.316213D+01 0.499980 1.151246 Vib (Bot) 6 0.304103D+01 0.483021 1.112197 Vib (Bot) 7 0.246219D+01 0.391322 0.901053 Vib (Bot) 8 0.243872D+01 0.387162 0.891473 Vib (Bot) 9 0.231196D+01 0.363980 0.838095 Vib (Bot) 10 0.224404D+01 0.351031 0.808279 Vib (Bot) 11 0.171369D+01 0.233933 0.538650 Vib (Bot) 12 0.128003D+01 0.107220 0.246884 Vib (Bot) 13 0.113819D+01 0.056216 0.129442 Vib (Bot) 14 0.105968D+01 0.025173 0.057963 Vib (Bot) 15 0.994016D+00 -0.002607 -0.006002 Vib (Bot) 16 0.961009D+00 -0.017272 -0.039771 Vib (Bot) 17 0.875446D+00 -0.057771 -0.133022 Vib (Bot) 18 0.864292D+00 -0.063340 -0.145845 Vib (Bot) 19 0.802629D+00 -0.095485 -0.219863 Vib (Bot) 20 0.678353D+00 -0.168544 -0.388087 Vib (Bot) 21 0.617876D+00 -0.209098 -0.481467 Vib (Bot) 22 0.530830D+00 -0.275045 -0.633313 Vib (Bot) 23 0.488770D+00 -0.310896 -0.715864 Vib (Bot) 24 0.463896D+00 -0.333579 -0.768094 Vib (Bot) 25 0.446261D+00 -0.350411 -0.806852 Vib (Bot) 26 0.437292D+00 -0.359229 -0.827155 Vib (Bot) 27 0.414607D+00 -0.382364 -0.880425 Vib (Bot) 28 0.410622D+00 -0.386557 -0.890081 Vib (Bot) 29 0.400880D+00 -0.396985 -0.914092 Vib (Bot) 30 0.397420D+00 -0.400751 -0.922763 Vib (Bot) 31 0.391287D+00 -0.407505 -0.938315 Vib (Bot) 32 0.378750D+00 -0.421647 -0.970879 Vib (Bot) 33 0.372886D+00 -0.428424 -0.986483 Vib (Bot) 34 0.355302D+00 -0.449403 -1.034788 Vib (Bot) 35 0.342378D+00 -0.465495 -1.071841 Vib (Bot) 36 0.307527D+00 -0.512117 -1.179193 Vib (Bot) 37 0.295282D+00 -0.529763 -1.219825 Vib (Bot) 38 0.265747D+00 -0.575532 -1.325212 Vib (Bot) 39 0.247295D+00 -0.606785 -1.397173 Vib (Bot) 40 0.238247D+00 -0.622973 -1.434449 Vib (V=0) 0.266798D+10 9.426182 21.704586 Vib (V=0) 1 0.141448D+02 1.150596 2.649344 Vib (V=0) 2 0.502283D+01 0.700948 1.613993 Vib (V=0) 3 0.425516D+01 0.628916 1.448133 Vib (V=0) 4 0.408868D+01 0.611583 1.408222 Vib (V=0) 5 0.370142D+01 0.568368 1.308716 Vib (V=0) 6 0.358186D+01 0.554109 1.275883 Vib (V=0) 7 0.301245D+01 0.478920 1.102753 Vib (V=0) 8 0.298945D+01 0.475591 1.095088 Vib (V=0) 9 0.286541D+01 0.457186 1.052710 Vib (V=0) 10 0.279907D+01 0.447014 1.029288 Vib (V=0) 11 0.228514D+01 0.358914 0.826429 Vib (V=0) 12 0.187422D+01 0.272820 0.628192 Vib (V=0) 13 0.174318D+01 0.241341 0.555708 Vib (V=0) 14 0.167171D+01 0.223162 0.513849 Vib (V=0) 15 0.161268D+01 0.207549 0.477900 Vib (V=0) 16 0.158330D+01 0.199563 0.459511 Vib (V=0) 17 0.150817D+01 0.178450 0.410897 Vib (V=0) 18 0.149850D+01 0.175656 0.404464 Vib (V=0) 19 0.144563D+01 0.160057 0.368544 Vib (V=0) 20 0.134271D+01 0.127983 0.294691 Vib (V=0) 21 0.129484D+01 0.112216 0.258387 Vib (V=0) 22 0.122923D+01 0.089634 0.206390 Vib (V=0) 23 0.119921D+01 0.078896 0.181664 Vib (V=0) 24 0.118206D+01 0.072638 0.167255 Vib (V=0) 25 0.117019D+01 0.068255 0.157162 Vib (V=0) 26 0.116425D+01 0.066045 0.152075 Vib (V=0) 27 0.114954D+01 0.060523 0.139359 Vib (V=0) 28 0.114700D+01 0.059564 0.137151 Vib (V=0) 29 0.114086D+01 0.057233 0.131785 Vib (V=0) 30 0.113870D+01 0.056411 0.129890 Vib (V=0) 31 0.113491D+01 0.054960 0.126549 Vib (V=0) 32 0.112726D+01 0.052023 0.119787 Vib (V=0) 33 0.112373D+01 0.050663 0.116657 Vib (V=0) 34 0.111338D+01 0.046645 0.107403 Vib (V=0) 35 0.110599D+01 0.043751 0.100740 Vib (V=0) 36 0.108700D+01 0.036231 0.083425 Vib (V=0) 37 0.108068D+01 0.033698 0.077592 Vib (V=0) 38 0.106623D+01 0.027853 0.064133 Vib (V=0) 39 0.105781D+01 0.024409 0.056203 Vib (V=0) 40 0.105386D+01 0.022783 0.052460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.284119D+09 8.453500 19.464903 Rotational 0.483293D+07 6.684211 15.390964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000000961 0.000001925 0.000000285 2 6 -0.000011760 -0.000008402 -0.000000698 3 8 0.000007400 0.000007451 -0.000000946 4 6 0.000013454 -0.000007570 -0.000006804 5 8 -0.000005744 0.000005613 0.000001928 6 6 0.000006456 0.000002782 0.000004329 7 8 -0.000001685 0.000000624 -0.000004164 8 6 -0.000002361 -0.000006670 -0.000000803 9 8 0.000001073 0.000002749 0.000003536 10 15 0.000001026 -0.000009742 -0.000015094 11 15 -0.000011897 -0.000000214 -0.000002034 12 8 -0.000002253 -0.000005637 0.000015386 13 1 -0.000000689 0.000002985 -0.000008243 14 8 -0.000003988 0.000030024 0.000004001 15 1 -0.000004684 -0.000023715 -0.000012065 16 8 0.000006292 -0.000000291 -0.000000083 17 1 -0.000003195 0.000000343 0.000004711 18 8 0.000009138 0.000009599 0.000009451 19 1 0.000004135 -0.000002186 -0.000003656 20 8 -0.000002031 0.000004975 0.000011552 21 1 0.000000907 -0.000002987 -0.000003302 22 8 0.000003296 0.000000530 0.000002629 23 1 -0.000001929 -0.000002187 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030024 RMS 0.000007522 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 --- 0.00007 0.00072 0.00090 0.00119 0.00164 Eigenvalues --- 0.00198 0.00263 0.00291 0.00353 0.00389 Eigenvalues --- 0.00419 0.00500 0.00548 0.00594 0.00762 Eigenvalues --- 0.00974 0.01192 0.01295 0.01680 0.01760 Eigenvalues --- 0.02080 0.02210 0.02893 0.03177 0.03552 Eigenvalues --- 0.03662 0.04777 0.05065 0.07275 0.07569 Eigenvalues --- 0.07955 0.09465 0.09625 0.10916 0.11159 Eigenvalues --- 0.11636 0.11875 0.12602 0.12653 0.13210 Eigenvalues --- 0.13666 0.14268 0.19462 0.21999 0.39616 Eigenvalues --- 0.44979 0.46894 0.48363 0.52124 0.53390 Eigenvalues --- 0.55723 0.58313 0.61132 0.96386 1.02961 Eigenvalues --- 1.08251 1.09697 1.11397 1.12550 1.84900 Eigenvalues --- 1.87340 1.89240 2.04228 Angle between quadratic step and forces= 78.95 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000034 0.000001 -0.000006 -0.000015 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00854 0.00000 0.00000 -0.00005 -0.00003 -0.00857 Y1 1.32018 0.00000 0.00000 0.00006 0.00010 1.32028 Z1 0.03069 0.00000 0.00000 -0.00006 -0.00006 0.03063 X2 2.82761 -0.00001 0.00000 -0.00002 0.00003 2.82764 Y2 3.86305 -0.00001 0.00000 -0.00002 -0.00002 3.86302 Z2 -0.05520 0.00000 0.00000 0.00009 0.00014 -0.05507 X3 4.46880 0.00001 0.00000 -0.00003 0.00004 4.46884 Y3 5.37606 0.00001 0.00000 0.00001 -0.00001 5.37606 Z3 -0.10500 0.00000 0.00000 0.00019 0.00026 -0.10474 X4 -2.57802 0.00001 0.00000 0.00016 0.00021 -2.57781 Y4 4.12108 -0.00001 0.00000 0.00022 0.00028 4.12136 Z4 0.14592 -0.00001 0.00000 -0.00043 -0.00047 0.14544 X5 -4.06923 -0.00001 0.00000 0.00028 0.00035 -4.06888 Y5 5.78495 0.00001 0.00000 0.00034 0.00043 5.78538 Z5 0.21426 0.00000 0.00000 -0.00068 -0.00074 0.21352 X6 -0.11304 0.00001 0.00000 0.00036 0.00044 -0.11260 Y6 1.35817 0.00000 0.00000 0.00023 0.00026 1.35843 Z6 -3.82688 0.00000 0.00000 -0.00007 -0.00007 -3.82695 X7 -0.18413 0.00000 0.00000 0.00061 0.00072 -0.18342 Y7 1.39244 0.00000 0.00000 0.00043 0.00047 1.39292 Z7 -6.05918 0.00000 0.00000 -0.00007 -0.00008 -6.05926 X8 0.17284 0.00000 0.00000 -0.00030 -0.00034 0.17250 Y8 1.26277 -0.00001 0.00000 0.00011 0.00014 1.26291 Z8 3.87895 0.00000 0.00000 -0.00003 -0.00003 3.87892 X9 0.32572 0.00000 0.00000 -0.00039 -0.00046 0.32526 Y9 1.22961 0.00000 0.00000 0.00029 0.00032 1.22993 Z9 6.10848 0.00000 0.00000 -0.00002 -0.00001 6.10847 X10 3.25386 0.00000 0.00000 -0.00024 -0.00025 3.25360 Y10 -2.14140 -0.00001 0.00000 -0.00015 -0.00016 -2.14156 Z10 -0.10121 -0.00002 0.00000 -0.00010 -0.00004 -0.10125 X11 -3.38305 -0.00001 0.00000 -0.00001 -0.00003 -3.38308 Y11 -1.87594 0.00000 0.00000 -0.00003 0.00004 -1.87589 Z11 0.08984 0.00000 0.00000 0.00024 0.00020 0.09003 X12 5.13994 0.00000 0.00000 -0.00008 -0.00006 5.13987 Y12 -1.98594 -0.00001 0.00000 -0.00001 -0.00004 -1.98598 Z12 -2.49542 0.00002 0.00000 0.00010 0.00018 -2.49524 X13 6.73084 0.00000 0.00000 -0.00020 -0.00020 6.73064 Y13 -2.93018 0.00000 0.00000 -0.00017 -0.00021 -2.93039 Z13 -2.53215 -0.00001 0.00000 -0.00035 -0.00024 -2.53239 X14 2.25219 0.00000 0.00000 -0.00034 -0.00039 2.25180 Y14 -5.05700 0.00003 0.00000 -0.00004 -0.00003 -5.05703 Z14 -0.05214 0.00000 0.00000 -0.00043 -0.00040 -0.05254 X15 0.49917 0.00000 0.00000 -0.00010 -0.00015 0.49902 Y15 -5.40750 -0.00002 0.00000 -0.00044 -0.00041 -5.40791 Z15 -0.60866 -0.00001 0.00000 -0.00099 -0.00098 -0.60964 X16 5.41554 0.00001 0.00000 -0.00048 -0.00053 5.41500 Y16 -2.33555 0.00000 0.00000 -0.00039 -0.00042 -2.33597 Z16 2.09404 0.00000 0.00000 0.00015 0.00023 2.09427 X17 4.99195 0.00000 0.00000 -0.00087 -0.00095 4.99099 Y17 -2.65731 0.00000 0.00000 0.00037 0.00035 -2.65697 Z17 3.85858 0.00000 0.00000 0.00021 0.00029 3.85886 X18 -2.77983 0.00001 0.00000 0.00016 0.00013 -2.77971 Y18 -4.60636 0.00001 0.00000 0.00020 0.00027 -4.60609 Z18 -1.48212 0.00001 0.00000 -0.00013 -0.00017 -1.48229 X19 -2.97712 0.00000 0.00000 0.00002 0.00001 -2.97711 Y19 -4.63824 0.00000 0.00000 0.00040 0.00047 -4.63777 Z19 -3.32151 0.00000 0.00000 -0.00012 -0.00017 -3.32167 X20 -4.05389 0.00000 0.00000 0.00070 0.00063 -4.05327 Y20 -3.24106 0.00000 0.00000 -0.00041 -0.00032 -3.24138 Z20 2.75026 0.00001 0.00000 0.00028 0.00022 2.75048 X21 -4.60356 0.00000 0.00000 0.00152 0.00142 -4.60214 Y21 -5.00066 0.00000 0.00000 -0.00068 -0.00059 -5.00126 Z21 2.88771 0.00000 0.00000 0.00008 0.00001 2.88772 X22 -6.07961 0.00000 0.00000 -0.00041 -0.00040 -6.08001 Y22 -1.08418 0.00000 0.00000 -0.00037 -0.00026 -1.08443 Z22 -1.14237 0.00000 0.00000 0.00095 0.00086 -1.14151 X23 -7.68489 0.00000 0.00000 -0.00016 -0.00017 -7.68506 Y23 -1.96791 0.00000 0.00000 -0.00076 -0.00064 -1.96855 Z23 -0.90576 0.00000 0.00000 0.00118 0.00107 -0.90469 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.094579D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\Gen\C4H6Mo1O10P2\SCAN-USER-1\10-Mar-2 011\0\\# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver =9 extrabasis\\Cis_Mo(P(OH3)2)_hypervalent_FREQ_2DZ_kga08\\0,1\Mo,-0.0 04519,0.698609,0.016243\C,1.496306,2.044236,-0.029213\O,2.364787,2.844 891,-0.055563\C,-1.364232,2.180782,0.077216\O,-2.153342,3.061264,0.113 381\C,-0.05982,0.718711,-2.025098\O,-0.09744,0.73685,-3.20638\C,0.0914 64,0.668228,2.05265\O,0.172363,0.650684,3.232467\P,1.721866,-1.133181, -0.053556\P,-1.790232,-0.992704,0.047541\O,2.719937,-1.050916,-1.32052 \H,3.561805,-1.550582,-1.339957\O,1.19181,-2.676047,-0.027589\H,0.2641 5,-2.861526,-0.322089\O,2.865778,-1.235918,1.108118\H,2.641624,-1.4061 89,2.04187\O,-1.471025,-2.437583,-0.784304\H,-1.575426,-2.45445,-1.757 667\O,-2.145228,-1.715094,1.455374\H,-2.436097,-2.646236,1.528109\O,-3 .217191,-0.573721,-0.604518\H,-4.066671,-1.041374,-0.479307\\Version=E M64L-G09RevB.01\State=1-A\HF=-989.0500931\RMSD=8.538e-10\RMSF=7.522e-0 6\ZeroPoint=0.1209984\Thermal=0.1436073\Dipole=-1.3753162,-3.0174231,- 0.0795496\DipoleDeriv=-2.3133419,-0.1213273,-0.0451556,-0.0578112,-2.3 297055,-0.016692,-0.0170838,0.0157919,-2.6037064,1.8362978,1.2456108,- 0.033336,1.2952226,1.5591937,-0.0296055,-0.0532593,-0.0379046,0.369523 7,-1.3321782,-0.9933014,0.027087,-1.0283597,-1.1441405,0.0257617,0.033 4063,0.0278139,-0.2239512,1.552174,-1.2320191,-0.0536285,-1.2820304,1. 8300148,0.0590425,-0.0524283,0.0491511,0.3804074,-1.1411187,1.0014779, 0.0458771,1.0258859,-1.3662734,-0.050597,0.0424602,-0.0457233,-0.23455 ,0.4022974,-0.0160497,0.0571444,-0.0198223,0.3967531,-0.0561971,0.0510 604,-0.0420638,3.0148678,-0.2202981,0.0013972,-0.0747028,0.0017138,-0. 2225896,0.0194069,-0.0467909,0.0224179,-2.2122912,0.4130692,0.0033547, 0.1598427,-0.0027981,0.3967552,-0.0176731,0.1449437,-0.0186598,3.01168 21,-0.2338739,0.0029608,-0.154835,0.0044234,-0.2250045,0.0364624,-0.11 53705,0.0244394,-2.2161236,2.551607,-0.7516141,0.0184299,-0.5106763,2. 3616908,0.0282906,-0.1686666,0.0627707,1.6647137,2.8342265,0.9141487,0 .0070403,0.721021,2.5839269,0.0037348,-0.0415217,-0.1039028,1.6494928, -1.1015418,0.1973324,0.3834831,0.0919143,-0.6589263,-0.111349,0.494429 7,-0.1886871,-0.8898262,0.2785837,0.0999096,-0.0284831,0.1164305,0.290 5741,0.0310778,-0.051732,0.0377125,0.3878371,-0.8642567,-0.0039793,0.0 049001,-0.0151654,-1.5603577,-0.0535539,0.0438982,-0.0347694,-0.5837,0 .5082842,0.023696,0.0062413,-0.033652,0.517832,0.0270362,0.0187202,0.0 328412,0.2922182,-1.1628314,0.3840092,-0.4689157,0.297851,-0.8023919,0 .0832748,-0.4538207,0.1154354,-0.7934106,0.3730402,-0.0760977,0.160520 3,-0.0666086,0.407581,-0.028549,0.1806498,-0.0409821,0.2569407,-0.9687 322,-0.1948738,-0.0070221,-0.1803989,-1.4237337,-0.3855083,0.0225984,- 0.3635819,-0.5959895,0.3724558,0.0621616,0.0265633,0.0791307,0.4017256 ,0.114218,0.0243232,0.113632,0.2076229,-0.9019175,-0.2552989,0.2193521 ,-0.2784559,-0.8596009,0.3678544,0.3068562,0.4740718,-0.9779692,0.3515 649,-0.069425,-0.028512,-0.0723931,0.2116192,-0.0350309,-0.0455908,-0. 0723755,0.38718,-1.5161543,-0.1078713,-0.2513733,0.0736647,-0.6215437, -0.0515679,-0.3542794,-0.0672877,-0.6664713,0.282644,-0.1142013,0.0294 824,-0.1590858,0.2566015,0.0401637,0.0371977,0.0398604,0.3755028\Polar =166.3090725,2.9410461,159.4269657,1.814502,-1.5279884,166.2646784\PG= C01 [X(C4H6Mo1O10P2)]\NImag=0\\0.39433428,-0.00047427,0.40308245,0.001 38229,-0.00088421,0.43360976,-0.08034451,-0.00430826,-0.00010609,0.612 47605,-0.00748307,-0.09310110,0.00045693,0.47101312,0.53812255,0.00001 056,0.00035332,-0.07799998,-0.01524584,-0.01467725,0.10173174,-0.01924 974,-0.03921367,0.00138645,-0.51550099,-0.43555432,0.01437435,0.529278 62,-0.03949174,-0.00646486,0.00112457,-0.43554897,-0.44659547,0.013300 87,0.46710973,0.45356725,0.00127583,0.00104556,0.02498513,0.01466220,0 .01355113,-0.04324063,-0.01565637,-0.01437752,0.02242593,-0.08419647,0 .00746192,0.00077201,-0.02616959,-0.00419620,0.00117991,0.01258838,0.0 0687393,-0.00042103,0.52179979,0.01056948,-0.09754389,-0.00108876,0.00 798418,0.02335217,-0.00024665,-0.00846000,-0.01024588,0.00022321,-0.46 650231,0.62511048,0.00033275,-0.00061586,-0.07828641,0.00108900,0.0003 7430,0.00430817,-0.00050352,-0.00032677,-0.00061923,-0.01954648,0.0216 0936,0.10286704,-0.00999950,0.03893166,0.00116489,0.01230169,0.0067509 9,-0.00051934,-0.00678601,-0.00515866,0.00022034,-0.42910973,0.4299574 4,0.01794799,0.43658516,0.03816823,-0.01406233,-0.00127576,-0.00854930 ,-0.01021403,0.00031738,0.00620334,0.00596075,-0.00018507,0.42990662,- 0.52461475,-0.02000712,-0.46170908,0.53810058,0.00150488,-0.00168914,0 .02518053,-0.00055318,-0.00035838,-0.00067456,0.00030515,0.00024590,0. 00009967,0.01756963,-0.01955825,-0.04404579,-0.01882367,0.02105139,0.0 2303319,-0.07963568,-0.00037727,-0.00021156,0.00085737,-0.00382027,-0. 01211660,0.00027846,0.00098253,0.00219682,0.00279744,0.00295589,0.0108 3189,-0.00044392,-0.00054510,-0.00192647,0.09889924,-0.00012529,-0.079 86887,0.00810563,-0.00408881,0.00218531,-0.01071094,0.00103453,0.00001 929,0.00191019,0.00316426,0.00182218,-0.01180721,-0.00077446,-0.000009 45,0.00213741,0.00036218,0.09875579,0.00019178,0.00336779,-0.07362147, -0.01938241,-0.01682426,-0.00000219,0.01206095,0.01098037,0.00065447,0 .01784243,-0.01938379,-0.00266725,-0.01124874,0.01251210,0.00180574,0. 03069329,-0.01446907,1.03456883,0.02676507,0.00002298,-0.00240032,0.00 080442,0.00141238,0.00225671,-0.00047113,-0.00053209,-0.00040156,-0.00 038310,-0.00057625,-0.00206420,0.00015277,-0.00000666,0.00035424,-0.04 322015,0.00055797,-0.02625778,0.02276971,0.00002519,0.02720668,-0.0014 0908,0.00103012,-0.00004463,0.00200885,-0.00025045,-0.00006568,-0.0003 5763,-0.00088238,0.00014776,0.00233165,0.00022059,-0.00010457,-0.00042 490,0.00065640,-0.04239690,0.01599410,-0.00092607,0.02156331,-0.001464 58,-0.00027670,-0.05027788,0.01299900,0.01112519,0.00023460,-0.0082991 3,-0.00756574,-0.00013146,-0.01199594,0.01289381,0.00168699,0.00772453 ,-0.00856050,-0.00084568,-0.02835806,0.01367250,-0.91469927,0.02821607 ,-0.01645526,0.95545913,-0.08025895,0.00056769,0.00001662,0.00318268,- 0.00291823,0.01174379,-0.00074226,0.00028563,-0.00208803,0.00069529,0. 00483776,-0.01102072,0.00058108,-0.00161280,0.00204088,0.02700967,0.00 007314,-0.00455073,-0.00941375,-0.00000820,0.00137561,0.10403949,0.000 46767,-0.07993614,-0.00798336,-0.00388060,0.00165147,0.01102578,0.0012 6743,0.00035910,-0.00203937,0.00463246,0.00105714,0.01169904,-0.001353 08,0.00044141,-0.00212508,0.00014339,0.02722586,0.00272950,-0.00000955 ,-0.00961110,-0.00078193,-0.00205802,0.09895976,0.00025199,-0.00345776 ,-0.07546388,0.01898378,0.01729466,-0.00187931,-0.01200511,-0.01115498 ,0.00146640,-0.01802623,0.01943399,0.00024752,0.01133953,-0.01252874,0 .00055216,-0.00257989,-0.00049223,-0.06529660,0.00113096,0.00000471,0. 01941067,0.06252208,-0.01294083,1.02829292,0.02695993,-0.00050568,-0.0 0455555,-0.00077080,0.00029505,-0.00215579,0.00045025,0.00026479,0.000 37095,0.00110130,-0.00201546,0.00218877,-0.00070648,0.00092690,-0.0003 9034,-0.00953028,0.00009135,0.00167973,0.00296934,-0.00002879,-0.00082 323,-0.04648475,0.00102953,-0.05746171,0.02561312,-0.00048589,0.027184 91,0.00339934,0.00128959,0.00031234,-0.00212142,-0.00048186,-0.0003052 4,0.00041058,-0.00141014,0.00053009,-0.00228872,0.00050071,-0.00037472 ,0.00040857,0.00005109,-0.00960698,-0.00074178,-0.00002773,0.00304240, 0.00025440,0.00099786,-0.04248079,0.01087248,-0.00031985,0.02165612,-0 .00530908,0.00241466,-0.05037937,-0.01287478,-0.01123643,0.00109598,0. 00834104,0.00765553,-0.00061993,0.01214315,-0.01304152,0.00036595,-0.0 0773629,0.00854931,-0.00008080,0.00097099,-0.00000007,0.01944404,-0.00 055854,0.00011034,-0.00997791,-0.05915464,0.01230449,-0.90701690,0.061 56920,-0.01212856,0.94797948,-0.04356136,-0.01379919,-0.00240218,0.019 29404,0.00844402,-0.00076972,-0.01184156,-0.00918331,0.00039422,-0.008 06103,0.02582740,0.00188132,0.00463821,-0.01147156,-0.00077323,0.00152 580,0.00458365,-0.01495278,-0.00006872,-0.00086642,0.01068016,0.002901 49,0.00364227,0.01596780,-0.00150020,-0.00027998,-0.01169374,0.4655063 6,-0.01444127,-0.03733467,-0.00041427,-0.00074188,-0.01255647,0.000246 07,0.00289461,0.00453726,-0.00010910,0.02716576,-0.01278366,-0.0011838 0,-0.01125471,0.00637397,0.00051590,0.00442413,0.00110153,0.01212984,- 0.00108174,-0.00011756,-0.00927869,0.00365160,0.00141539,-0.01283248,- 0.00003199,-0.00042773,0.00963308,0.01915218,0.38643879,-0.00210561,0. 00155800,-0.05375356,-0.00129527,-0.00118607,0.00524960,0.00095073,0.0 0086146,-0.00096503,0.00179914,-0.00157510,0.01575965,-0.00077525,0.00 074269,-0.00561867,-0.00696165,0.00723884,0.00907071,0.00120923,-0.001 27496,-0.00708693,0.00696120,-0.00778058,0.00707785,-0.00176637,0.0015 5664,-0.00615689,-0.02381625,-0.01057570,0.43954929,-0.04099051,0.0146 1038,0.00100770,-0.01731216,-0.02778473,0.00047117,0.00781463,0.011913 23,-0.00021910,0.02125753,-0.01391357,-0.00047064,-0.01268683,0.012454 98,0.00038507,0.00181241,-0.00418429,0.01553188,-0.00066738,0.00096366 ,-0.01145941,0.00064606,-0.00382358,-0.01473929,0.00053420,0.00056631, 0.01068435,-0.01396154,0.00292900,0.00084096,0.42740070,0.01429121,-0. 03883845,-0.00146601,-0.03104247,-0.01205860,0.00152075,0.01327808,0.0 0660687,-0.00059552,0.00039996,-0.01376936,0.00025255,-0.00297835,0.00 557034,0.00016646,-0.00422715,0.00166113,0.01631434,0.00048027,-0.0002 8511,-0.01197199,-0.00567210,0.00289104,-0.01734059,0.00174143,-0.0008 1533,0.01261607,0.00056231,0.03133052,0.00025921,0.01432687,0.37175371 ,-0.00085157,-0.00119263,-0.05575394,0.00060898,0.00088615,0.01532389, -0.00011365,-0.00017802,-0.00545400,0.00108157,-0.00184218,0.00503228, -0.00057344,0.00064440,-0.00098084,0.00774395,0.00688291,0.00710623,-0 .00141573,-0.00106875,-0.00626372,-0.00698616,-0.00682814,0.01098727,0 .00081909,0.00135545,-0.00808029,0.00130022,0.00496810,0.00722473,0.01 675180,-0.06417677,0.40320989,-0.00464090,0.00570639,0.00871256,-0.006 70385,-0.00596362,0.00036402,0.00493662,0.00412922,-0.00031764,0.00228 974,-0.00157897,-0.00334745,-0.00240425,0.00239031,0.00118126,0.000328 62,-0.00148299,0.00636193,-0.00004496,0.00032300,-0.00429962,-0.000406 95,0.00013122,-0.00299475,0.00035602,-0.00008920,0.00240122,-0.1659312 8,-0.00358241,0.14520152,0.00286687,0.00074647,-0.00060267,0.52618258, 0.00899461,0.00194344,-0.00549383,-0.00113245,0.00067136,0.00053088,0. 00063166,0.00020304,-0.00014203,-0.00259363,-0.00003617,0.00161017,0.0 0164694,-0.00084944,-0.00059584,-0.00103069,-0.00013866,-0.00253156,0. 00028792,0.00012646,0.00182176,-0.00004631,-0.00069437,0.00202873,-0.0 0013643,0.00025461,-0.00159993,0.02710595,-0.05063201,-0.02131920,-0.0 0143608,-0.00558548,-0.00084302,-0.20347093,0.17176913,0.00454562,-0.0 0196264,0.00360514,0.00218974,0.00302846,-0.00082772,-0.00173876,-0.00 166624,0.00032906,-0.00198775,0.00082295,0.00000242,0.00159004,-0.0013 6376,-0.00000689,0.00058256,-0.00022576,-0.00841867,-0.00051821,0.0003 5771,0.00596485,-0.00059730,0.00037079,-0.00103996,0.00015421,-0.00012 110,0.00055920,0.08993176,0.01294865,-0.16533972,-0.00186298,-0.000459 25,-0.00083951,-0.14305777,-0.00787242,0.22997180,0.00001040,-0.001320 03,0.00160400,0.00043230,0.00023504,-0.00016649,-0.00029114,-0.0001840 9,0.00003944,-0.00033246,0.00063308,-0.00077481,0.00010549,-0.00018069 ,0.00022035,0.00024245,-0.00000675,0.00093108,0.00000606,-0.00008490,- 0.00041073,-0.00009001,0.00011171,-0.00003208,0.00001093,-0.00004529,0 .00003706,-0.01737585,0.01708642,0.00103076,-0.00017906,0.00113973,0.0 0030872,-0.36180954,0.19528073,0.03225595,0.37531360,0.00054632,0.0000 4940,-0.00083705,0.00156555,0.00138848,-0.00005556,-0.00112648,-0.0008 2413,0.00010118,-0.00028366,-0.00034883,0.00028377,0.00017419,0.000013 71,-0.00008985,-0.00004591,0.00012988,-0.00005719,-0.00007091,-0.00006 736,0.00002337,0.00008003,0.00001199,0.00018565,-0.00004049,-0.0000076 3,-0.00018058,-0.00235536,0.00369487,0.00770716,0.00027517,0.00067771, 0.00019902,0.21305853,-0.12794251,-0.01528010,-0.20945915,0.12829354,- 0.00022994,0.00112464,-0.00147548,0.00054034,0.00043357,0.00014651,-0. 00033932,-0.00027612,-0.00006139,0.00015575,-0.00080068,0.00054336,-0. 00009375,0.00031344,-0.00017399,-0.00019434,0.00010760,0.00045865,0.00 017622,-0.00013835,-0.00027214,0.00032134,-0.00022743,0.00036066,-0.00 013913,0.00009946,-0.00029224,0.03688832,-0.01289011,-0.01120114,0.000 37846,-0.00006287,0.00022268,-0.00370190,0.00592373,-0.01795217,-0.027 11109,0.00535528,0.02536334,0.00810575,0.01018237,0.00077993,-0.003328 78,-0.00177121,0.00002426,0.00215487,0.00172411,-0.00004162,-0.0017740 9,-0.00258914,-0.00024932,0.00031103,0.00123512,0.00009914,-0.00106988 ,-0.00043533,0.00175469,0.00025183,0.00008509,-0.00127749,-0.00116861, -0.00044361,-0.00171320,0.00042346,0.00000047,0.00135315,-0.08075666,- 0.05709068,-0.00198658,-0.00002567,-0.01350748,-0.00559120,-0.00564177 ,-0.02578351,0.01072369,0.00363836,-0.00043703,-0.00274571,0.49392609, -0.00112009,-0.00969021,0.00021620,0.00186405,0.00112641,-0.00024389,- 0.00123475,-0.00089570,0.00009330,0.00067865,0.00549042,0.00021585,0.0 0238495,-0.00470614,-0.00017388,-0.00095889,0.00064168,-0.00573590,0.0 0037266,0.00001892,0.00452283,-0.00052419,0.00050707,0.00520045,-0.000 11857,0.00012863,-0.00410917,-0.05357716,-0.23677431,0.00241872,-0.005 31805,-0.01967260,-0.00380012,-0.01023071,-0.00098990,0.00800448,-0.00 085818,-0.00246204,-0.00008906,0.16669434,0.29013887,0.00015696,-0.001 08788,0.01011936,0.00037534,0.00026512,-0.00065659,-0.00020206,-0.0002 0079,0.00021023,-0.00035045,0.00044296,-0.00287252,0.00020646,-0.00027 440,0.00093335,0.00063320,-0.00114463,-0.00185928,-0.00014744,0.000269 20,0.00154176,-0.00066916,0.00137804,-0.00160981,0.00027740,-0.0003374 6,0.00139384,-0.00646374,-0.00592516,-0.04420590,-0.00071521,-0.001661 32,-0.00589112,0.00863761,0.01596918,0.00434327,-0.00275249,0.00028934 ,-0.00056400,0.12931747,0.02334216,0.07561092,-0.00325145,0.00060454,- 0.00062535,0.00069780,0.00088538,0.00026582,-0.00068757,-0.00079074,-0 .00007685,0.00023018,-0.00106997,-0.00009535,-0.00063843,0.00104484,0. 00005036,0.00092633,-0.00006745,0.00044222,-0.00025594,-0.00000305,-0. 00039981,0.00066951,-0.00013337,-0.00010498,-0.00017057,0.00001905,0.0 0009957,-0.00888613,-0.01317152,-0.00275070,-0.00214990,0.02335408,0.0 1086575,0.00224987,0.00263089,-0.00147140,-0.00080332,-0.00015673,0.00 018868,-0.37706668,-0.08172937,-0.11447208,0.37523685,0.00083335,0.004 19870,0.00110139,-0.00133162,-0.00126154,-0.00001623,0.00093891,0.0009 0169,-0.00001386,0.00067351,-0.00188197,-0.00035893,-0.00077569,0.0013 1169,0.00014594,0.00008434,-0.00041838,0.00125228,-0.00005833,0.000029 07,-0.00102386,-0.00017929,-0.00009039,-0.00143547,0.00011692,-0.00002 803,0.00121737,-0.02884472,-0.01260133,-0.00723626,0.00778499,-0.00217 569,-0.00146913,0.00028208,-0.00196254,0.00046761,0.00015556,-0.000091 42,-0.00010625,-0.06132585,-0.04092442,-0.01769404,0.08783406,0.064988 32,-0.00018424,0.00080794,-0.00271582,-0.00010534,-0.00012380,0.000314 37,0.00003469,0.00003123,-0.00011869,0.00007908,-0.00050395,0.00031241 ,-0.00020079,0.00038229,-0.00009383,0.00015478,0.00035006,0.00168131,- 0.00006736,-0.00009648,-0.00130219,0.00011504,-0.00034516,0.00094721,- 0.00006140,0.00008442,-0.00064939,0.00066018,0.00021856,0.00143688,0.0 0223379,0.00297348,0.00875770,0.00280549,0.00359303,-0.00429846,0.0000 4373,0.00015491,0.00026367,-0.11559137,-0.02568955,-0.04616925,0.11162 756,0.02587760,0.05645430,-0.00349053,0.00523949,-0.00829119,-0.005411 23,-0.00537176,0.00036495,0.00422521,0.00363959,-0.00001853,0.00206490 ,-0.00162440,0.00360257,-0.00249385,0.00260699,-0.00103914,-0.00031073 ,-0.00007370,0.00273890,0.00003887,0.00002620,-0.00233056,-0.00025527, -0.00133520,-0.00859059,0.00070788,-0.00002810,0.00566768,-0.14279756, 0.01051714,-0.08504564,0.00351002,0.00089502,-0.00073249,0.01066723,-0 .00131642,0.00717193,0.00063581,-0.00145422,-0.00283979,-0.01654442,-0 .01186967,-0.00991762,0.00479131,-0.00089570,-0.00344036,0.18731953,0. 00982494,0.00264174,0.00667425,-0.00053066,0.00162508,-0.00068953,0.00 002962,-0.00037198,0.00013345,-0.00333349,-0.00000843,-0.00185284,0.00 212477,-0.00113768,0.00058921,-0.00023398,-0.00065034,-0.00249046,0.00 010238,0.00016677,0.00198490,-0.00123415,0.00004850,0.00208008,0.00018 432,0.00006398,-0.00134301,0.02903402,-0.04598409,0.02988003,-0.001669 32,-0.00604631,-0.00071370,0.00011720,0.00622568,0.00364007,-0.0014398 0,-0.00191951,0.00111432,-0.03132776,-0.00187428,-0.01807002,0.0036176 9,-0.00226562,-0.00285015,0.01787428,0.06311730,-0.00198104,0.00003964 ,0.00551626,-0.00229710,-0.00299596,-0.00087985,0.00178605,0.00173990, 0.00024586,0.00126454,0.00033860,-0.00045480,-0.00118009,0.00078114,0. 00024742,0.00049627,-0.00038330,-0.00154172,-0.00003629,0.00008432,0.0 0088400,-0.00095792,0.00023646,-0.00806633,0.00085419,-0.00029170,0.00 610517,-0.10905437,0.01013463,-0.16880330,0.00150464,-0.00058368,-0.00 167301,-0.01447263,0.00770069,-0.04565099,-0.00431751,0.00171044,0.004 18877,-0.01545236,-0.00661588,-0.00015841,0.00293905,-0.00096748,0.000 42266,0.02296294,-0.09754168,0.67347355,-0.00011426,-0.00199067,0.0019 2436,0.00094175,0.00073029,-0.00011206,-0.00070803,-0.00056694,-0.0000 0518,-0.00045455,0.00102493,-0.00026467,0.00043470,-0.00066094,0.00007 908,0.00000968,0.00018724,-0.00110025,0.00004348,-0.00006589,0.0008087 0,-0.00046014,0.00085624,-0.00149920,0.00010468,-0.00028717,0.00109165 ,-0.00663963,0.00440137,-0.02955243,-0.00064209,0.00008897,-0.00051595 ,0.00075743,0.00080025,-0.00073625,-0.00003776,-0.00027736,-0.00064172 ,-0.00090094,0.00022389,0.00123486,-0.00027484,-0.00035693,-0.00008037 ,-0.03874494,-0.02221008,0.12038070,0.04603106,-0.00137522,-0.00052176 ,-0.00244796,0.00069901,0.00039311,0.00037354,-0.00041009,-0.00030354, -0.00010022,0.00061535,-0.00059286,0.00024558,-0.00037959,0.00039177,- 0.00008945,0.00015968,0.00005946,0.00126899,-0.00009458,-0.00000783,-0 .00088262,0.00131890,-0.00026828,0.00269682,-0.00060444,0.00008858,-0. 00197092,-0.00178792,0.00276215,-0.00117408,0.00066131,0.00173573,-0.0 0012599,0.00039815,0.00247271,-0.00107193,-0.00004468,-0.00002409,-0.0 0001555,-0.00056900,-0.00231136,0.00176687,-0.00044322,-0.00025299,0.0 0013513,-0.01595547,-0.01937798,0.08612556,0.01814068,0.01726460,0.001 31550,-0.00181126,0.00095255,0.00064645,0.00071721,-0.00010457,-0.0005 6379,-0.00051497,-0.00001078,-0.00062671,0.00083328,-0.00044803,0.0005 5786,-0.00066025,0.00013824,-0.00000088,0.00008324,-0.00067740,0.00000 606,-0.00001728,0.00054995,0.00014136,0.00016628,0.00292479,-0.0004787 4,0.00028058,-0.00186575,0.01347961,0.00403813,-0.01795855,-0.00095034 ,0.00003148,0.00029999,-0.00306622,0.00080232,-0.00134493,-0.00068716, 0.00066130,0.00069595,0.00218627,0.00073171,0.00289155,-0.00061291,0.0 0017057,0.00038663,0.07898721,0.07942520,-0.46501033,-0.09143229,-0.08 493577,0.47882917,0.00587742,-0.01055616,-0.00386997,-0.00072820,0.002 81252,0.00077874,-0.00015067,-0.00128691,-0.00026325,-0.00331859,0.002 67726,0.00014598,0.00226767,-0.00237778,-0.00013471,-0.00093030,0.0010 6533,-0.00114785,0.00030345,-0.00015392,0.00090952,-0.00094131,0.00012 820,0.00199863,0.00018477,-0.00000162,-0.00149755,0.00348471,0.0159744 0,0.00058165,-0.05003957,-0.00418400,-0.00695586,-0.00153968,-0.002160 71,0.00127329,0.00074961,0.00021258,-0.00037516,-0.01865386,-0.0090539 0,-0.00713205,0.00831896,-0.00337771,0.00772352,-0.00218391,-0.0026650 5,-0.00204986,0.00021564,0.00024388,0.00068366,0.07052972,-0.00258361, -0.01128952,-0.00966939,0.00162114,0.00540251,0.00382338,-0.00309577,- 0.00416841,-0.00108080,-0.00234279,0.00182165,0.00017634,0.00142587,-0 .00139910,-0.00008350,0.00143779,0.00116782,-0.00821162,-0.00008687,0. 00000157,0.00574079,0.00035250,-0.00077036,0.00384522,-0.00029907,0.00 024472,-0.00330632,0.00321201,-0.01666542,-0.00034113,0.01848071,-0.13 340282,-0.04015956,-0.00061246,0.00321014,0.00040394,-0.00063660,-0.00 043548,0.00000919,0.00927210,0.01527850,0.00345573,-0.01386764,-0.0084 7651,-0.00640059,-0.00031382,0.00335850,0.00057288,0.00017546,-0.00075 871,-0.00007847,-0.03609682,0.17843532,0.00117910,-0.00376490,0.006900 98,-0.00050875,0.00198486,-0.00129106,-0.00057024,-0.00130158,0.000472 05,-0.00051347,0.00045273,-0.00039422,0.00027127,-0.00027694,0.0001402 3,-0.00057584,-0.00080290,-0.00433883,0.00021185,0.00020734,0.00361526 ,0.00036246,0.00046077,-0.00142312,-0.00005894,-0.00004613,0.00084240, 0.00092293,-0.00306558,-0.00259748,0.01557466,-0.06368115,-0.09112647, -0.00028719,0.00076211,0.00098311,-0.00021240,-0.00018928,-0.00021407, -0.00351016,0.00246007,0.00436795,-0.00306197,-0.00088666,-0.01137374, -0.00005800,0.00054733,0.00039615,0.00018483,-0.00011612,0.00000835,0. 04143458,0.09101951,0.60065988,-0.00097545,0.00084197,0.00145830,-0.00 016617,-0.00017959,-0.00011711,0.00006703,0.00006775,0.00004402,0.0007 3956,-0.00068437,-0.00009307,-0.00054964,0.00058803,0.00005051,0.00017 819,-0.00066303,-0.00103965,-0.00009714,0.00015045,0.00080748,0.000089 35,-0.00016288,-0.00061554,-0.00000089,0.00005461,0.00040431,-0.000822 27,-0.00231569,-0.00173268,0.00502007,0.00117730,0.00868703,0.00023147 ,0.00056112,0.00038308,-0.00024765,-0.00011917,-0.00004698,-0.00139217 ,0.00124537,0.00192117,0.00022962,0.00019512,-0.00605564,0.00037698,0. 00024742,0.00044314,-0.00002973,-0.00003168,-0.00008429,-0.01544408,0. 00449248,-0.05680673,0.01631504,0.00161612,0.00043136,0.00275695,-0.00 120884,-0.00048348,-0.00044521,0.00065984,0.00042317,0.00014387,0.0003 7658,-0.00055657,-0.00014168,-0.00031379,0.00040489,0.00005627,-0.0006 6968,-0.00065225,-0.00121212,0.00017491,0.00010294,0.00097612,-0.00015 056,0.00002770,-0.00128920,0.00010737,0.00002586,0.00096564,-0.0009687 6,0.00050227,-0.00019786,-0.00162873,-0.00615372,-0.02789443,0.0004057 3,-0.00024844,-0.00027329,0.00002293,0.00007955,0.00005862,0.00126942, -0.00074857,-0.00035491,-0.00157330,0.00191582,0.00158321,0.00037155,- 0.00024226,0.00017427,-0.00008591,0.00009474,-0.00007082,0.00863324,-0 .02453617,0.00202725,-0.00677017,0.02882768,0.00116775,0.00163757,0.00 051169,-0.00059010,-0.00055021,-0.00035327,0.00045197,0.00044948,0.000 10687,0.00024728,-0.00033566,-0.00001101,-0.00020972,0.00024006,0.0000 0663,-0.00005976,-0.00009481,0.00228274,-0.00012753,-0.00020324,-0.001 46301,-0.00009234,-0.00003737,-0.00049379,0.00003139,0.00000656,0.0003 8294,-0.00084641,-0.00020589,0.00022412,-0.00281072,0.00654830,-0.0131 1656,0.00029592,-0.00012010,-0.00036851,0.00000218,0.00002839,0.000082 87,0.00112415,0.00006936,0.00037177,-0.00096350,0.00034353,-0.00139564 ,0.00030024,-0.00001879,0.00008742,-0.00004575,0.00002401,-0.00007008, -0.04633720,-0.02913881,-0.48217206,0.05005501,0.02213583,0.49329802,0 .00078504,-0.01022872,0.00707844,0.00070644,0.00323533,-0.00213113,-0. 00137453,-0.00213504,0.00071129,-0.00383483,0.00324927,0.00005099,0.00 262289,-0.00260890,-0.00008896,-0.00066298,0.00006473,-0.00277950,0.00 023856,-0.00008173,0.00216409,-0.00000813,0.00122053,0.00284623,-0.000 06972,-0.00030260,-0.00186970,0.00292933,-0.00002814,-0.00130495,-0.06 361856,-0.03327853,0.05262680,-0.00078999,0.00015586,0.00067466,0.0000 9245,-0.00001514,-0.00013645,-0.00080497,0.00051746,0.00126976,0.00020 479,-0.00076459,-0.00158373,-0.00089440,0.00025674,-0.00023544,0.00040 972,-0.00004523,0.00025424,0.00748296,0.00152845,0.01019470,-0.0006168 1,-0.00021510,0.00034535,0.08562644,-0.00752421,-0.00306895,0.00960470 ,0.00241854,0.00155970,-0.00390054,-0.00249610,-0.00211842,0.00129810, -0.00124648,0.00217105,-0.00036345,0.00109162,-0.00126265,-0.00003289, 0.00000167,-0.00049546,-0.00273342,0.00006522,0.00013875,0.00217354,0. 00169139,-0.00007783,0.00688770,-0.00058458,0.00021670,-0.00456632,0.0 0142891,-0.00715210,0.00054594,-0.03575216,-0.11877915,0.12806410,-0.0 0049824,0.00130111,0.00014662,-0.00019256,-0.00012324,0.00004194,0.001 82655,0.00445330,-0.00118613,-0.00236182,-0.00091774,0.00141796,-0.000 84159,0.00166255,-0.00042479,-0.00009802,-0.00063369,0.00016171,0.0061 0554,0.00686106,-0.02523267,0.00212606,-0.00067350,-0.00264895,0.16167 252,0.55809126,0.00269894,0.00489786,0.00271410,-0.00127751,-0.0021540 7,0.00068736,0.00164297,0.00182828,-0.00019202,0.00121040,-0.00165997, -0.00053966,-0.00097238,0.00117883,0.00026341,-0.00031102,-0.00017113, -0.00076979,0.00009541,0.00005571,0.00023776,-0.00005877,0.00078646,-0 .01023019,-0.00011905,-0.00082271,0.00721884,-0.00275855,0.00143818,-0 .00163337,0.02846093,0.06719407,-0.18710227,0.00064650,-0.00028557,0.0 0001447,-0.00006522,-0.00001116,-0.00005879,0.00146264,-0.00080680,0.0 0200379,-0.00262300,0.00085090,-0.00234301,0.00113014,-0.00064142,0.00 097308,0.00015422,0.00037984,-0.00036160,0.00848951,-0.00541848,-0.036 10609,0.00501923,-0.00128198,0.00000316,-0.06193299,-0.14040905,0.2600 3730,-0.00012589,-0.00007453,0.00160292,-0.00035999,0.00012175,-0.0009 2888,-0.00005469,-0.00020230,0.00028839,0.00035104,-0.00074466,-0.0000 0155,-0.00031685,0.00043876,0.00001163,0.00007503,-0.00010950,-0.00003 583,-0.00002197,0.00003263,0.00006079,0.00033248,-0.00009891,0.0011986 4,-0.00010398,0.00015632,-0.00071711,-0.00052378,-0.00271355,0.0006065 7,-0.00091369,-0.01076861,0.00304430,0.00023597,0.00040316,-0.00027163 ,-0.00011324,-0.00003945,0.00007306,0.00109126,0.00172780,-0.00109743, -0.00109429,-0.00028170,0.00149585,0.00012266,0.00053382,-0.00000417,- 0.00020355,-0.00023859,-0.00006372,-0.00113239,0.00145245,-0.00352740, 0.00026166,0.00040623,-0.00075981,-0.04340465,-0.13074115,0.02027387,0 .04817485,0.00055778,0.00089550,0.00141395,-0.00027787,-0.00048977,-0. 00070790,0.00008477,0.00017172,0.00018188,-0.00035000,0.00017673,-0.00 007223,0.00025719,-0.00020155,-0.00001137,-0.00001112,0.00002692,-0.00 021811,-0.00000379,-0.00001859,0.00013251,0.00017096,0.00008908,0.0007 1382,0.00006068,0.00005314,-0.00022401,-0.00033437,0.00015424,-0.00008 159,-0.00710178,-0.00949909,-0.00755565,0.00005245,-0.00004038,-0.0000 0119,0.00000028,0.00001383,-0.00000316,0.00016696,-0.00033705,0.000142 98,-0.00025963,0.00042481,-0.00020609,0.00011109,-0.00006612,0.0000645 6,-0.00002485,0.00005398,-0.00001843,0.00193840,-0.00069046,-0.0031131 8,0.00042285,0.00003734,-0.00064153,-0.13599099,-0.44119101,0.06099921 ,0.13900964,0.44907273,-0.00094624,-0.00112319,-0.00173789,0.00058518, 0.00055014,0.00071644,-0.00026825,-0.00025872,-0.00021659,-0.00003832, 0.00024482,0.00010356,0.00005455,-0.00014745,-0.00004342,0.00015919,0. 00024739,0.00023847,-0.00006908,-0.00008132,-0.00014961,-0.00013604,-0 .00031523,0.00059059,0.00013496,0.00023431,-0.00044743,0.00075686,0.00 099587,0.00047041,0.01435376,0.03557941,-0.01466907,-0.00019487,-0.000 15149,-0.00001014,0.00006589,0.00002903,0.00001563,-0.00097538,-0.0006 9432,-0.00040618,0.00160329,0.00001554,0.00025118,-0.00034490,-0.00007 716,-0.00034084,-0.00000936,-0.00004878,0.00012934,-0.00349102,-0.0020 7228,0.00459532,-0.00008987,-0.00012497,0.00052316,0.00761218,0.017757 58,-0.01882778,-0.01685962,-0.04945266,0.03049082,-0.01103379,-0.00370 584,-0.00460219,0.00492055,0.00035821,0.00162270,-0.00386227,-0.002252 05,-0.00045783,-0.00838719,0.00953779,0.00007920,0.00617144,-0.0061379 0,-0.00008685,0.00055398,0.00094091,-0.00695251,0.00030829,-0.00020889 ,0.00492464,0.00037995,-0.00007126,0.00406379,-0.00014321,0.00003298,- 0.00323934,0.00282569,-0.00058868,-0.00011065,-0.24294830,0.05200227,- 0.08313622,-0.00128952,0.00041180,0.00084648,0.00011369,-0.00000378,-0 .00015196,-0.00163749,0.00018508,-0.00021817,0.00263674,-0.00064599,0. 00063996,-0.00145262,0.00051012,-0.00068605,0.00031879,-0.00021424,0.0 0034761,-0.00951369,0.01708054,-0.00107788,-0.00212993,-0.00094111,-0. 00183885,0.01014186,0.00353965,-0.00444502,-0.00230443,0.00061033,-0.0 0070120,0.63351024,-0.00956917,0.00448661,-0.00150096,0.00257764,-0.00 086659,0.00029774,-0.00147015,-0.00026088,-0.00008727,0.00266765,-0.00 085219,0.00009585,-0.00186046,0.00114708,-0.00007502,0.00055050,-0.000 58609,-0.00198055,-0.00002057,0.00021387,0.00143678,0.00046234,-0.0007 9070,0.00188998,-0.00014219,0.00026540,-0.00144067,0.00033180,-0.00570 041,-0.00006205,-0.00035861,-0.05608886,0.00981313,-0.00015931,0.00100 781,0.00006744,-0.00023759,-0.00011704,0.00003737,0.00309736,0.0037393 5,0.00067516,-0.00455693,-0.00036884,-0.00142522,-0.00013337,0.0010903 0,0.00015190,-0.00002756,-0.00027681,-0.00002144,0.03262003,-0.0103541 7,0.00238894,-0.00229078,0.00111110,0.00269778,0.01392256,0.00102934,0 .01457225,0.00106090,0.00173163,-0.00183019,0.14061638,0.17204887,-0.0 0277054,-0.00051308,0.00738708,0.00152227,0.00028932,-0.00175986,-0.00 103710,-0.00065095,0.00059043,-0.00120755,0.00185272,-0.00098015,0.000 81113,-0.00094679,0.00027818,-0.00112361,-0.00035470,-0.00461211,0.000 51509,0.00012579,0.00360557,0.00083987,0.00038598,-0.00093139,-0.00013 198,-0.00011604,0.00064358,0.00080730,-0.00098812,-0.00099506,-0.05076 421,0.02113708,-0.06826490,-0.00031533,0.00026471,0.00044349,-0.000013 59,-0.00003653,-0.00011177,0.00032849,0.00080234,0.00078607,-0.0009044 2,-0.00016236,-0.00094076,-0.00029027,0.00025014,0.00009737,0.00017207 ,-0.00004067,0.00003777,0.00922734,-0.00209282,0.00974707,-0.00394723, 0.00254593,0.00169337,-0.01897610,0.01422109,-0.01563485,-0.00314303,- 0.00235845,-0.00127907,0.03225186,-0.06168462,0.08679265,-0.00096891,0 .00238488,-0.00182608,0.00018117,-0.00125107,0.00080598,-0.00007349,0. 00034232,-0.00023649,0.00010648,0.00050462,0.00028131,-0.00003662,-0.0 0010341,-0.00003563,0.00030923,-0.00011368,-0.00078086,-0.00000763,0.0 0004734,0.00044797,-0.00029692,-0.00026058,0.00005915,0.00006501,0.000 09042,-0.00011262,-0.00037804,-0.00115437,0.00002229,-0.02472721,-0.01 882528,0.00363673,0.00010026,0.00019629,-0.00008098,-0.00007113,-0.000 02754,0.00002509,0.00086336,0.00069926,0.00010766,-0.00091282,-0.00006 072,-0.00024309,0.00011905,0.00018698,0.00009329,-0.00005648,-0.000043 02,-0.00003880,0.00516133,-0.00059602,0.00043257,-0.00103704,0.0004820 2,0.00066046,0.00483908,0.00036923,0.00327875,0.00002847,0.00091101,-0 .00120171,-0.37717878,-0.17708049,0.03814955,0.39397162,-0.00122108,-0 .00040005,-0.00038326,0.00057879,-0.00011883,0.00001654,-0.00033889,-0 .00012996,-0.00000407,-0.00147558,0.00155487,0.00012417,0.00109095,-0. 00077981,-0.00000949,0.00011045,0.00002651,0.00004053,0.00001844,-0.00 003918,0.00003879,-0.00008593,0.00003445,0.00033800,0.00000919,-0.0000 2101,-0.00031899,0.00014425,0.00041879,0.00003588,0.01800428,0.0009435 1,0.00503482,-0.00007192,-0.00006559,0.00003898,0.00002481,0.00001032, -0.00000958,-0.00027330,-0.00013655,-0.00006002,0.00019422,-0.00005270 ,0.00003118,-0.00006792,-0.00005577,-0.00005051,0.00002301,0.00001308, 0.00002568,-0.00049679,-0.00283470,0.00016618,0.00104681,0.00031055,-0 .00018551,-0.00012877,-0.00099109,-0.00051924,0.00066949,-0.00036763,0 .00072366,-0.21105633,-0.11160878,0.02807003,0.19330183,0.11428958,-0. 00017111,0.00113228,-0.00001690,0.00003409,-0.00085059,-0.00013906,-0. 00003705,0.00025480,0.00004364,-0.00063095,0.00088808,0.00008972,0.000 44486,-0.00048626,-0.00011427,-0.00004326,-0.00007901,0.00119337,-0.00 010781,-0.00002248,-0.00072073,-0.00012846,-0.00013911,0.00059325,0.00 006231,0.00005283,-0.00046452,-0.00013970,0.00020189,0.00025236,-0.024 18726,-0.00259405,0.00105104,0.00005002,-0.00005231,-0.00011914,0.0000 0441,0.00000845,0.00003511,-0.00001949,-0.00011890,-0.00018078,0.00008 003,-0.00007219,0.00017247,0.00001251,-0.00003022,-0.00005813,-0.00003 500,0.00000372,0.00000774,0.00000806,-0.00099319,-0.00169161,0.0013555 0,-0.00013748,-0.00013083,0.00521020,-0.00082279,-0.00035386,-0.001245 84,0.00101664,0.00000310,0.06292848,0.03598366,-0.01659272,-0.04344454 ,-0.03314378,0.01714074\\0.00000096,-0.00000192,-0.00000028,0.00001176 ,0.00000840,0.00000070,-0.00000740,-0.00000745,0.00000095,-0.00001345, 0.00000757,0.00000680,0.00000574,-0.00000561,-0.00000193,-0.00000646,- 0.00000278,-0.00000433,0.00000169,-0.00000062,0.00000416,0.00000236,0. 00000667,0.00000080,-0.00000107,-0.00000275,-0.00000354,-0.00000103,0. 00000974,0.00001509,0.00001190,0.00000021,0.00000203,0.00000225,0.0000 0564,-0.00001539,0.00000069,-0.00000299,0.00000824,0.00000399,-0.00003 002,-0.00000400,0.00000468,0.00002372,0.00001206,-0.00000629,0.0000002 9,0.00000008,0.00000320,-0.00000034,-0.00000471,-0.00000914,-0.0000096 0,-0.00000945,-0.00000414,0.00000219,0.00000366,0.00000203,-0.00000498 ,-0.00001155,-0.00000091,0.00000299,0.00000330,-0.00000330,-0.00000053 ,-0.00000263,0.00000193,0.00000219,-0.00000009\\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 1 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 09:54:01 2011.