Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/40639/Gau-19090.inp -scrdir=/home/scan-user-1/run/40639/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 19091. 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.5285882.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; ---------- Trans Freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0.06164 0.00184 C 0.00079 0.08624 2.05874 O 0.00137 0.12074 3.23265 C 0.00002 2.11907 0.0068 O -0.00016 3.29284 0.01025 C -0.00082 0.09442 -2.05492 O -0.00122 0.13346 -3.22873 C 0.00007 -1.99428 -0.00146 O -0.0001 -3.16955 -0.00282 P 2.42119 -0.00743 -0.00052 P -2.42118 -0.00745 0.00007 Cl 3.34568 -1.0145 -1.61914 Cl 3.35192 -1.00068 1.623 Cl 3.51964 1.80289 -0.01055 Cl -3.35301 -0.99098 1.62881 Cl -3.51958 1.8028 -0.02164 Cl -3.34464 -1.02412 -1.61318 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 0.000004 0.061636 0.001836 2 6 0 0.000789 0.086244 2.058736 3 8 0 0.001373 0.120735 3.232654 4 6 0 0.000015 2.119073 0.006798 5 8 0 -0.000164 3.292837 0.010248 6 6 0 -0.000819 0.094424 -2.054917 7 8 0 -0.001222 0.133462 -3.228734 8 6 0 0.000069 -1.994276 -0.001461 9 8 0 -0.000097 -3.169549 -0.002819 10 15 0 2.421189 -0.007430 -0.000524 11 15 0 -2.421183 -0.007448 0.000067 12 17 0 3.345683 -1.014502 -1.619141 13 17 0 3.351922 -1.000682 1.622999 14 17 0 3.519644 1.802888 -0.010553 15 17 0 -3.353010 -0.990984 1.628812 16 17 0 -3.519580 1.802804 -0.021639 17 17 0 -3.344641 -1.024124 -1.613184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057047 0.000000 3 O 3.231359 1.174425 0.000000 4 C 2.057443 2.888398 3.794668 0.000000 5 O 3.231212 3.805068 4.521740 1.173769 0.000000 6 C 2.057014 4.113661 5.287637 2.889615 3.807197 7 O 3.231369 5.287681 6.461401 3.796224 4.524672 8 C 2.055915 2.927964 3.864295 4.113357 5.287126 9 O 3.231188 3.853595 4.614570 5.288631 6.462399 10 P 2.422171 3.179255 4.040467 3.222445 4.093266 11 P 2.422173 3.180070 4.041637 3.222474 4.093082 12 Cl 3.870298 5.091830 6.001090 4.863791 5.692343 13 Cl 3.871956 3.549840 3.882621 4.855951 5.680823 14 Cl 3.926828 4.428449 5.072106 3.533845 3.822228 15 Cl 3.872694 3.548693 3.880736 4.852439 5.675601 16 Cl 3.926791 4.434810 5.081032 3.533891 3.821976 17 Cl 3.869601 5.089972 5.999055 4.867315 5.697123 6 7 8 9 10 6 C 0.000000 7 O 1.174466 0.000000 8 C 2.929053 3.865561 0.000000 9 O 3.855467 4.616970 1.175274 0.000000 10 P 3.177582 4.038473 3.131993 3.982666 0.000000 11 P 3.176712 4.037477 3.132084 3.982530 4.842372 12 Cl 3.552280 3.887208 3.843173 4.295459 2.118680 13 Cl 5.095802 6.005761 3.854999 4.310835 2.118641 14 Cl 4.414967 5.053728 5.177446 6.092107 2.117535 15 Cl 5.097564 6.007879 3.861026 4.318610 6.079761 16 Cl 4.408453 5.044899 5.177466 6.091913 6.210485 17 Cl 3.553509 3.889532 3.837438 4.287435 6.072819 11 12 13 14 15 11 P 0.000000 12 Cl 6.073939 0.000000 13 Cl 6.078582 3.242175 0.000000 14 Cl 6.210544 3.248924 3.249096 0.000000 15 Cl 2.118597 7.444611 6.704942 7.597803 0.000000 16 Cl 2.117536 7.590854 7.601441 7.039233 3.249151 17 Cl 2.118722 6.690334 7.437566 7.594658 3.242176 16 17 16 Cl 0.000000 17 Cl 3.248868 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 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 0.000004 0.061636 0.001836 2 6 0 0.000789 0.086244 2.058736 3 8 0 0.001373 0.120735 3.232654 4 6 0 0.000015 2.119073 0.006798 5 8 0 -0.000164 3.292837 0.010248 6 6 0 -0.000819 0.094424 -2.054917 7 8 0 -0.001222 0.133462 -3.228734 8 6 0 0.000069 -1.994276 -0.001461 9 8 0 -0.000097 -3.169549 -0.002819 10 15 0 2.421189 -0.007430 -0.000524 11 15 0 -2.421183 -0.007448 0.000067 12 17 0 3.345683 -1.014502 -1.619141 13 17 0 3.351922 -1.000682 1.622999 14 17 0 3.519644 1.802888 -0.010553 15 17 0 -3.353010 -0.990984 1.628812 16 17 0 -3.519580 1.802804 -0.021639 17 17 0 -3.344641 -1.024124 -1.613184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140631 0.1403378 0.1402153 Standard basis: LANL2DZ (5D, 7F) There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4306338372 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) 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) 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=113803195. 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 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.694156011 A.U. after 17 cycles Convg = 0.4598D-09 -V/T = 2.2180 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 168 NOA= 61 NOB= 61 NVA= 107 NVB= 107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12679. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=111511596. 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.21D-14 1.85D-09 XBig12= 4.24D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 9.13D+01 1.69D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.13D+00 1.85D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.88D-03 1.49D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.53D-05 1.08D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.11D-08 5.39D-05. 34 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 9.38D-11 1.34D-06. 7 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.30D-13 9.16D-08. 1 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 1.72D-16 2.54D-09. Inverted reduced A of dimension 348 with in-core refinement. Isotropic polarizability for W= 0.000000 213.35 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27407 -19.27276 -19.27271 -19.27227 -10.36157 Alpha occ. eigenvalues -- -10.36096 -10.36088 -10.36086 -2.51404 -1.54153 Alpha occ. eigenvalues -- -1.54037 -1.54012 -1.19121 -1.18997 -1.18933 Alpha occ. eigenvalues -- -1.18891 -0.93064 -0.92995 -0.86539 -0.86536 Alpha occ. eigenvalues -- -0.86477 -0.86474 -0.65950 -0.64712 -0.61403 Alpha occ. eigenvalues -- -0.59834 -0.58845 -0.58809 -0.51391 -0.50440 Alpha occ. eigenvalues -- -0.50030 -0.49985 -0.49955 -0.49731 -0.49253 Alpha occ. eigenvalues -- -0.49243 -0.48811 -0.48088 -0.47999 -0.47954 Alpha occ. eigenvalues -- -0.47514 -0.47501 -0.46836 -0.44377 -0.43786 Alpha occ. eigenvalues -- -0.43775 -0.39051 -0.39018 -0.39013 -0.39009 Alpha occ. eigenvalues -- -0.37112 -0.36403 -0.36359 -0.36246 -0.36189 Alpha occ. eigenvalues -- -0.35358 -0.35351 -0.34176 -0.28529 -0.28466 Alpha occ. eigenvalues -- -0.28316 Alpha virt. eigenvalues -- -0.13155 -0.13071 -0.10933 -0.10832 -0.08858 Alpha virt. eigenvalues -- -0.08822 -0.08810 -0.07174 -0.06598 -0.05900 Alpha virt. eigenvalues -- -0.04178 -0.02591 -0.02563 -0.01513 -0.00479 Alpha virt. eigenvalues -- 0.02082 0.02291 0.02360 0.02554 0.05096 Alpha virt. eigenvalues -- 0.19933 0.21344 0.21755 0.21899 0.23084 Alpha virt. eigenvalues -- 0.26561 0.27409 0.28164 0.28307 0.28810 Alpha virt. eigenvalues -- 0.30145 0.33009 0.34178 0.34343 0.34911 Alpha virt. eigenvalues -- 0.38368 0.38532 0.39382 0.39916 0.44534 Alpha virt. eigenvalues -- 0.46181 0.49338 0.50488 0.53161 0.54527 Alpha virt. eigenvalues -- 0.54545 0.55284 0.55854 0.61118 0.62080 Alpha virt. eigenvalues -- 0.62937 0.63130 0.63190 0.64528 0.64935 Alpha virt. eigenvalues -- 0.65492 0.65503 0.65569 0.66271 0.66389 Alpha virt. eigenvalues -- 0.66522 0.67208 0.67315 0.68628 0.69593 Alpha virt. eigenvalues -- 0.70172 0.71772 0.72699 0.73036 0.73975 Alpha virt. eigenvalues -- 0.74090 0.74360 0.74624 0.74626 0.75804 Alpha virt. eigenvalues -- 0.76526 0.78418 0.80278 0.80786 0.80814 Alpha virt. eigenvalues -- 0.82023 0.82456 0.83656 0.86043 0.86984 Alpha virt. eigenvalues -- 0.87708 0.91300 0.93227 0.93466 0.93717 Alpha virt. eigenvalues -- 0.96051 1.18243 1.29970 1.29990 1.68623 Alpha virt. eigenvalues -- 1.76520 1.76856 1.78872 6.49551 7.01180 Alpha virt. eigenvalues -- 7.14055 7.43816 7.86632 8.46032 13.20692 Alpha virt. eigenvalues -- 16.83331 17.91520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.101608 -0.004285 0.010194 -0.037583 0.010149 -0.002731 2 C -0.004285 5.352070 0.588506 0.008934 -0.000632 -0.013409 3 O 0.010194 0.588506 7.497435 -0.000701 0.000046 0.000036 4 C -0.037583 0.008934 -0.000701 5.392775 0.591578 0.009055 5 O 0.010149 -0.000632 0.000046 0.591578 7.490188 -0.000620 6 C -0.002731 -0.013409 0.000036 0.009055 -0.000620 5.350065 7 O 0.010210 0.000036 0.000000 -0.000694 0.000045 0.588335 8 C 0.018918 0.011922 -0.000252 -0.013265 0.000036 0.011987 9 O 0.010455 -0.000341 0.000030 0.000037 0.000000 -0.000328 10 P 0.049890 -0.008043 -0.001123 -0.005295 -0.001124 -0.008149 11 P 0.049889 -0.007958 -0.001125 -0.005298 -0.001124 -0.008229 12 Cl -0.063310 0.000304 -0.000001 0.000374 0.000000 0.000473 13 Cl -0.063207 0.000466 0.000085 0.000373 0.000000 0.000303 14 Cl -0.059736 0.000450 0.000014 0.000538 0.000072 0.000458 15 Cl -0.063171 0.000458 0.000085 0.000375 0.000000 0.000302 16 Cl -0.059737 0.000447 0.000013 0.000534 0.000072 0.000460 17 Cl -0.063341 0.000305 -0.000001 0.000372 0.000000 0.000485 7 8 9 10 11 12 1 Mo 0.010210 0.018918 0.010455 0.049890 0.049889 -0.063310 2 C 0.000036 0.011922 -0.000341 -0.008043 -0.007958 0.000304 3 O 0.000000 -0.000252 0.000030 -0.001123 -0.001125 -0.000001 4 C -0.000694 -0.013265 0.000037 -0.005295 -0.005298 0.000374 5 O 0.000045 0.000036 0.000000 -0.001124 -0.001124 0.000000 6 C 0.588335 0.011987 -0.000328 -0.008149 -0.008229 0.000473 7 O 7.497804 -0.000244 0.000030 -0.001126 -0.001124 0.000088 8 C -0.000244 5.319546 0.585638 -0.012045 -0.012040 0.001105 9 O 0.000030 0.585638 7.503849 -0.001149 -0.001150 0.000099 10 P -0.001126 -0.012045 -0.001149 4.234738 -0.005416 0.194179 11 P -0.001124 -0.012040 -0.001150 -0.005416 4.234733 0.000076 12 Cl 0.000088 0.001105 0.000099 0.194179 0.000076 7.027235 13 Cl -0.000001 0.001096 0.000097 0.194333 0.000075 -0.046098 14 Cl 0.000015 0.000288 -0.000001 0.201059 0.000049 -0.045784 15 Cl -0.000001 0.001095 0.000096 0.000074 0.194427 0.000000 16 Cl 0.000015 0.000288 -0.000001 0.000049 0.201053 0.000000 17 Cl 0.000088 0.001103 0.000101 0.000076 0.194092 -0.000001 13 14 15 16 17 1 Mo -0.063207 -0.059736 -0.063171 -0.059737 -0.063341 2 C 0.000466 0.000450 0.000458 0.000447 0.000305 3 O 0.000085 0.000014 0.000085 0.000013 -0.000001 4 C 0.000373 0.000538 0.000375 0.000534 0.000372 5 O 0.000000 0.000072 0.000000 0.000072 0.000000 6 C 0.000303 0.000458 0.000302 0.000460 0.000485 7 O -0.000001 0.000015 -0.000001 0.000015 0.000088 8 C 0.001096 0.000288 0.001095 0.000288 0.001103 9 O 0.000097 -0.000001 0.000096 -0.000001 0.000101 10 P 0.194333 0.201059 0.000074 0.000049 0.000076 11 P 0.000075 0.000049 0.194427 0.201053 0.194092 12 Cl -0.046098 -0.045784 0.000000 0.000000 -0.000001 13 Cl 7.026924 -0.045775 -0.000001 0.000000 0.000000 14 Cl -0.045775 7.013969 0.000000 0.000000 0.000000 15 Cl -0.000001 0.000000 7.026747 -0.045777 -0.046097 16 Cl 0.000000 0.000000 -0.045777 7.013984 -0.045783 17 Cl 0.000000 0.000000 -0.046097 -0.045783 7.027398 Mulliken atomic charges: 1 1 Mo 0.155789 2 C 0.070769 3 O -0.093240 4 C 0.057892 5 O -0.088685 6 C 0.071505 7 O -0.093477 8 C 0.084824 9 O -0.097463 10 P 0.169071 11 P 0.169070 12 Cl -0.068741 13 Cl -0.068671 14 Cl -0.065614 15 Cl -0.068613 16 Cl -0.065619 17 Cl -0.068797 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.155789 2 C 0.070769 3 O -0.093240 4 C 0.057892 5 O -0.088685 6 C 0.071505 7 O -0.093477 8 C 0.084824 9 O -0.097463 10 P 0.169071 11 P 0.169070 12 Cl -0.068741 13 Cl -0.068671 14 Cl -0.065614 15 Cl -0.068613 16 Cl -0.065619 17 Cl -0.068797 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.578872 2 C 1.172240 3 O -0.761637 4 C 1.178106 5 O -0.758648 6 C 1.171984 7 O -0.761788 8 C 1.169465 9 O -0.763796 10 P 2.154021 11 P 2.154015 12 Cl -0.557282 13 Cl -0.557803 14 Cl -0.572462 15 Cl -0.557907 16 Cl -0.572458 17 Cl -0.557179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.578872 2 C 1.172240 3 O -0.761637 4 C 1.178106 5 O -0.758648 6 C 1.171984 7 O -0.761788 8 C 1.169465 9 O -0.763796 10 P 2.154021 11 P 2.154015 12 Cl -0.557282 13 Cl -0.557803 14 Cl -0.572462 15 Cl -0.557907 16 Cl -0.572458 17 Cl -0.557179 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4416.4800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.2291 Z= 0.0067 Tot= 0.2292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.6913 YY= -171.7416 ZZ= -171.8692 XY= 0.0002 XZ= -0.0065 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7427 YY= -0.3076 ZZ= -0.4351 XY= 0.0002 XZ= -0.0065 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.9908 ZZZ= -0.0236 XYY= 0.0042 XXY= 1.5139 XXZ= 0.0408 XZZ= -0.0024 YZZ= 0.6668 YYZ= 0.0140 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6210.8421 YYYY= -2035.3491 ZZZZ= -2029.1286 XXXY= 0.0025 XXXZ= -0.0125 YYYX= 0.0026 YYYZ= -0.4312 ZZZX= -0.0802 ZZZY= 0.4143 XXYY= -1330.4883 XXZZ= -1331.8188 YYZZ= -606.7825 XXYZ= -0.0627 YYXZ= 0.0024 ZZXY= -0.0002 N-N= 1.012430633837D+03 E-N=-3.428611062232D+03 KE= 5.120474960440D+02 Exact polarizability: 244.338 -0.001 198.390 0.019 -0.019 197.335 Approx polarizability: 362.518 -0.003 437.492 0.090 -0.013 435.519 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16901. 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 --- -2.3486 -1.9804 -0.0003 0.0005 0.0005 2.9209 Low frequencies --- 4.6038 7.0085 40.4807 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 -- 4.4983 6.9734 40.4807 Red. masses -- 22.2721 34.5962 25.8833 Frc consts -- 0.0003 0.0010 0.0250 IR Inten -- 0.0547 0.0000 0.1130 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 2 6 0.00 -0.21 0.05 -0.05 0.00 0.00 0.00 0.26 0.00 3 8 0.00 -0.33 0.05 -0.08 0.00 0.00 0.00 0.38 0.00 4 6 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.16 0.01 5 8 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.16 0.01 6 6 0.00 0.21 0.05 0.05 0.00 0.00 0.00 0.26 0.00 7 8 0.00 0.32 0.05 0.08 0.00 0.00 0.00 0.38 0.01 8 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.16 0.00 9 8 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.16 0.00 10 15 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.04 0.00 11 15 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.04 0.00 12 17 -0.08 -0.19 0.06 -0.04 -0.35 0.21 -0.17 -0.19 0.00 13 17 0.09 0.19 0.06 0.04 0.35 0.20 -0.16 -0.19 0.00 14 17 0.00 0.00 -0.28 0.00 0.00 -0.41 0.25 -0.20 0.00 15 17 -0.09 0.20 0.06 0.04 -0.35 -0.20 0.16 -0.19 0.00 16 17 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 -0.20 -0.01 17 17 0.08 -0.19 0.07 -0.04 0.34 -0.21 0.17 -0.19 0.00 4 5 6 A A A Frequencies -- 44.0968 74.3157 80.1438 Red. masses -- 24.3983 16.4059 19.0739 Frc consts -- 0.0280 0.0534 0.0722 IR Inten -- 0.0559 0.0035 1.0256 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.13 2 6 0.00 0.06 0.14 -0.14 0.00 0.00 0.00 0.02 -0.14 3 8 0.00 0.10 0.14 -0.31 0.00 0.00 0.00 0.06 -0.14 4 6 0.00 0.00 0.16 0.01 0.00 0.00 0.00 0.00 0.20 5 8 0.00 0.00 0.22 0.10 0.00 0.00 0.00 0.00 0.68 6 6 0.00 -0.07 0.14 -0.14 0.00 0.00 0.00 -0.02 -0.14 7 8 0.00 -0.11 0.14 -0.32 0.00 0.00 0.00 -0.04 -0.14 8 6 0.00 0.00 0.34 0.35 0.00 0.00 0.00 0.00 0.13 9 8 0.00 0.00 0.53 0.76 0.00 0.00 0.01 0.00 0.51 10 15 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.08 11 15 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.08 12 17 -0.20 0.08 -0.21 -0.08 -0.03 0.00 0.16 -0.01 0.02 13 17 0.21 -0.07 -0.21 -0.08 -0.03 0.01 -0.16 0.01 0.02 14 17 -0.01 0.00 -0.12 0.11 -0.04 0.00 0.00 0.00 0.00 15 17 -0.21 -0.07 -0.21 -0.08 0.03 -0.01 0.16 0.01 0.02 16 17 0.01 0.00 -0.12 0.11 0.04 0.00 0.00 0.00 0.00 17 17 0.20 0.08 -0.21 -0.08 0.03 0.00 -0.16 -0.01 0.02 7 8 9 A A A Frequencies -- 81.5032 84.2101 84.6232 Red. masses -- 18.9004 16.2914 17.2275 Frc consts -- 0.0740 0.0681 0.0727 IR Inten -- 1.0724 0.0104 0.0004 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.17 0.00 -0.07 0.00 0.00 0.32 0.00 0.00 3 8 0.00 0.61 -0.01 -0.20 0.00 0.00 0.67 0.00 0.00 4 6 0.00 -0.14 0.00 0.31 0.00 0.00 -0.08 0.00 0.00 5 8 0.00 -0.14 -0.01 0.66 0.00 0.00 -0.18 0.00 0.00 6 6 0.00 0.17 0.01 -0.21 0.00 0.00 -0.25 0.00 0.00 7 8 0.00 0.61 0.02 -0.49 0.00 0.00 -0.50 0.00 0.00 8 6 0.00 -0.14 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 9 8 0.00 -0.14 -0.01 -0.25 0.00 0.00 0.05 0.00 0.00 10 15 0.00 -0.08 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 11 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.02 12 17 0.09 0.00 0.00 0.10 0.05 0.01 0.11 -0.05 0.08 13 17 0.09 0.00 0.00 0.03 0.07 0.03 -0.14 0.02 0.08 14 17 -0.18 0.02 0.00 -0.06 0.05 0.01 0.02 -0.01 0.04 15 17 -0.09 0.00 0.00 0.03 -0.07 -0.02 -0.14 -0.02 -0.08 16 17 0.18 0.02 0.00 -0.06 -0.05 -0.01 0.02 0.01 -0.04 17 17 -0.09 0.00 0.00 0.10 -0.05 -0.01 0.11 0.05 -0.08 10 11 12 A A A Frequencies -- 88.1442 97.5036 116.8969 Red. masses -- 15.5783 17.7610 31.0831 Frc consts -- 0.0713 0.0995 0.2503 IR Inten -- 0.0065 0.2211 0.0002 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.18 0.03 0.14 0.00 0.00 0.03 0.00 0.00 3 8 0.00 0.47 0.02 0.45 0.00 0.00 0.06 0.00 0.00 4 6 0.00 0.00 0.16 0.20 0.00 0.00 0.02 0.00 0.00 5 8 0.00 0.00 0.39 0.57 0.00 0.00 0.18 0.00 0.00 6 6 0.00 -0.19 0.02 0.13 0.00 0.00 0.04 0.00 0.00 7 8 0.00 -0.47 0.02 0.44 0.00 0.00 0.13 0.00 0.00 8 6 0.00 0.00 -0.19 0.08 0.00 0.00 -0.10 0.00 0.00 9 8 0.00 0.00 -0.52 0.31 0.00 0.00 -0.34 0.00 0.00 10 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 0.22 -0.03 11 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 -0.22 0.03 12 17 -0.03 0.00 -0.01 -0.09 0.01 0.00 -0.17 0.19 -0.09 13 17 0.03 0.00 -0.01 -0.10 0.01 0.00 -0.26 0.17 0.07 14 17 0.00 0.00 0.00 -0.15 0.03 0.00 0.43 -0.01 -0.03 15 17 -0.03 0.00 -0.01 -0.10 -0.01 0.00 -0.26 -0.17 -0.07 16 17 0.00 0.00 0.00 -0.15 -0.03 0.00 0.43 0.01 0.03 17 17 0.03 0.00 -0.01 -0.09 -0.01 0.00 -0.17 -0.18 0.09 13 14 15 A A A Frequencies -- 116.9958 123.8970 146.4961 Red. masses -- 31.6683 34.4982 31.2984 Frc consts -- 0.2554 0.3120 0.3958 IR Inten -- 0.0000 0.0088 0.4587 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 0.18 2 6 0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 3 8 0.28 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 5 8 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 6 6 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 7 8 -0.25 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 9 8 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 10 15 0.00 0.03 0.22 0.22 0.00 0.00 0.00 0.00 -0.06 11 15 0.00 -0.03 -0.22 -0.22 0.00 0.00 0.00 0.00 -0.06 12 17 -0.42 -0.04 0.05 0.36 0.03 0.04 0.29 0.17 -0.01 13 17 0.36 0.09 0.07 0.36 0.03 -0.04 -0.29 -0.17 -0.01 14 17 0.05 0.00 0.23 0.42 -0.09 0.00 0.00 0.00 -0.34 15 17 0.36 -0.09 -0.07 -0.36 0.03 -0.04 0.29 -0.17 -0.01 16 17 0.05 0.00 -0.23 -0.42 -0.09 0.00 0.00 0.00 -0.34 17 17 -0.41 0.04 -0.05 -0.36 0.03 0.04 -0.29 0.17 -0.01 16 17 18 A A A Frequencies -- 148.1263 192.5947 193.1540 Red. masses -- 31.2918 33.6136 37.8926 Frc consts -- 0.4045 0.7346 0.8329 IR Inten -- 0.4271 0.0053 0.5942 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 0.03 0.00 0.00 0.35 0.00 0.00 2 6 0.00 0.08 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 3 8 0.00 -0.12 0.01 0.12 0.00 0.00 -0.14 0.00 0.00 4 6 0.00 0.24 0.00 0.01 0.00 0.00 0.15 0.00 0.00 5 8 0.00 0.24 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.08 -0.01 0.06 0.00 0.00 0.16 0.00 0.00 7 8 0.00 -0.12 -0.02 -0.14 0.00 0.00 -0.12 0.00 0.00 8 6 0.00 0.25 0.00 0.02 0.00 0.00 0.20 0.00 0.00 9 8 0.00 0.25 0.00 -0.02 0.00 0.00 -0.24 0.00 0.00 10 15 0.01 -0.07 0.00 0.01 0.02 0.29 0.05 0.18 -0.03 11 15 -0.01 -0.07 0.00 0.01 -0.02 -0.29 0.05 -0.18 0.03 12 17 0.18 -0.24 0.19 -0.07 0.30 0.16 -0.20 -0.21 0.09 13 17 0.18 -0.23 -0.19 0.03 -0.33 0.14 -0.21 -0.14 -0.12 14 17 -0.29 0.10 0.00 -0.01 0.03 -0.38 -0.11 0.33 0.04 15 17 -0.18 -0.24 -0.18 0.03 0.33 -0.15 -0.21 0.15 0.12 16 17 0.29 0.10 0.00 -0.01 -0.03 0.38 -0.11 -0.33 -0.04 17 17 -0.18 -0.23 0.19 -0.07 -0.30 -0.16 -0.20 0.21 -0.09 19 20 21 A A A Frequencies -- 195.6497 217.3711 218.0456 Red. masses -- 36.2761 30.5930 30.7731 Frc consts -- 0.8181 0.8517 0.8620 IR Inten -- 0.4018 0.1507 0.1758 Atom AN X Y Z X Y Z X Y Z 1 42 -0.26 0.00 0.00 0.00 0.00 0.12 0.00 0.11 0.00 2 6 -0.13 0.00 0.00 0.00 0.01 0.22 0.00 0.08 -0.01 3 8 0.09 0.00 0.00 0.00 -0.01 0.22 0.00 -0.08 0.00 4 6 -0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.22 0.00 5 8 0.18 0.00 0.00 0.00 0.00 -0.08 0.00 0.22 0.00 6 6 -0.14 0.00 0.00 0.00 -0.01 0.22 0.00 0.08 0.00 7 8 0.09 0.00 0.00 0.00 0.01 0.22 0.00 -0.08 -0.01 8 6 -0.09 0.00 0.00 0.00 0.00 0.08 0.00 0.21 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.21 0.00 10 15 -0.02 0.23 0.00 0.00 0.00 -0.28 -0.02 -0.28 0.00 11 15 -0.02 -0.23 0.00 0.00 0.00 -0.28 0.02 -0.28 0.00 12 17 0.10 -0.13 0.33 0.14 -0.26 -0.17 0.09 0.12 -0.26 13 17 0.10 -0.13 -0.33 -0.14 0.26 -0.17 0.09 0.12 0.26 14 17 0.20 0.18 0.00 0.00 0.00 0.26 -0.19 -0.32 0.00 15 17 0.10 0.14 0.33 0.14 0.26 -0.17 -0.09 0.12 0.26 16 17 0.20 -0.18 0.00 0.00 0.00 0.26 0.19 -0.32 0.00 17 17 0.10 0.13 -0.34 -0.14 -0.27 -0.17 -0.09 0.12 -0.26 22 23 24 A A A Frequencies -- 272.8670 275.9159 347.4095 Red. masses -- 35.3534 34.1922 12.7385 Frc consts -- 1.5509 1.5337 0.9058 IR Inten -- 49.8995 0.0399 0.0121 Atom AN X Y Z X Y Z X Y Z 1 42 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.11 0.00 0.00 0.00 0.00 -0.01 0.00 -0.45 0.01 3 8 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 0.21 -0.01 4 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 5 8 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 6 6 0.11 0.00 0.00 0.00 0.00 0.01 0.00 0.45 0.01 7 8 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 -0.21 -0.01 8 6 0.12 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.45 9 8 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.21 10 15 -0.33 0.02 0.00 0.31 -0.02 0.00 0.00 0.00 0.00 11 15 -0.33 -0.02 0.00 -0.31 -0.02 0.00 0.00 0.00 0.00 12 17 0.00 0.17 0.29 0.00 -0.18 -0.32 0.00 0.00 0.00 13 17 0.00 0.16 -0.29 0.00 -0.18 0.32 0.00 0.00 0.00 14 17 -0.03 -0.34 0.00 0.03 0.37 0.00 0.00 0.00 0.00 15 17 0.00 -0.16 0.29 0.00 -0.18 0.32 0.00 0.00 0.00 16 17 -0.03 0.34 0.00 -0.03 0.37 0.00 0.00 0.00 0.00 17 17 0.00 -0.17 -0.29 0.00 -0.18 -0.32 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 398.0713 400.9082 403.8986 Red. masses -- 16.8524 20.0562 14.4871 Frc consts -- 1.5734 1.8993 1.3924 IR Inten -- 0.6596 4.3881 0.0897 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.01 0.00 0.01 0.23 0.00 0.00 0.00 2 6 0.00 -0.16 -0.27 0.00 -0.01 -0.42 0.04 0.00 0.00 3 8 0.00 0.05 -0.29 0.00 0.00 -0.43 -0.02 0.00 0.00 4 6 0.00 0.53 0.01 0.00 -0.02 0.22 0.65 0.00 0.00 5 8 0.00 0.55 0.00 0.00 -0.02 -0.08 -0.24 0.00 0.00 6 6 0.00 -0.16 0.24 0.00 0.03 -0.43 -0.06 0.00 0.00 7 8 0.00 0.05 0.27 0.00 0.00 -0.44 0.02 0.00 0.00 8 6 0.00 0.03 0.01 0.00 -0.01 0.25 -0.61 0.00 0.00 9 8 0.00 0.02 0.00 0.00 -0.01 -0.09 0.23 0.00 0.00 10 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 -0.15 -0.01 11 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 0.15 0.01 12 17 -0.02 0.02 0.03 0.05 -0.05 -0.08 -0.04 0.04 0.06 13 17 -0.02 0.02 -0.04 -0.05 0.04 -0.07 -0.03 0.03 -0.04 14 17 0.05 0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 15 17 0.02 0.02 -0.04 0.05 0.04 -0.07 -0.03 -0.03 0.04 16 17 -0.05 0.07 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 17 17 0.02 0.02 0.03 -0.05 -0.05 -0.08 -0.04 -0.04 -0.06 28 29 30 A A A Frequencies -- 404.0975 406.8400 411.1867 Red. masses -- 14.7523 16.2966 14.4380 Frc consts -- 1.4193 1.5893 1.4382 IR Inten -- 0.0004 5.4872 0.0362 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 2 6 0.62 0.00 0.00 0.01 -0.15 0.29 0.00 0.01 0.32 3 8 -0.23 0.00 0.00 0.00 0.06 0.30 0.00 0.00 0.34 4 6 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.34 0.00 5 8 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.37 0.00 6 6 -0.62 0.00 0.00 -0.01 -0.15 -0.30 0.00 0.01 -0.32 7 8 0.23 0.00 0.00 0.00 0.07 -0.31 0.00 0.01 -0.34 8 6 0.05 0.00 0.00 0.00 0.51 0.00 0.00 -0.37 0.00 9 8 -0.02 0.00 0.00 0.00 0.53 0.00 0.00 -0.40 0.00 10 15 0.00 0.01 -0.17 -0.01 -0.07 0.00 -0.07 0.01 0.00 11 15 0.00 -0.01 0.17 0.01 -0.07 0.00 0.07 0.01 0.00 12 17 -0.05 0.05 0.09 -0.02 0.02 0.02 0.02 -0.01 -0.02 13 17 0.06 -0.05 0.10 -0.02 0.02 -0.02 0.02 -0.01 0.02 14 17 -0.01 -0.01 0.00 0.04 0.05 0.00 0.02 0.02 0.00 15 17 0.05 0.05 -0.10 0.02 0.02 -0.02 -0.02 -0.01 0.02 16 17 -0.01 0.01 0.00 -0.04 0.05 0.00 -0.02 0.02 0.00 17 17 -0.05 -0.05 -0.09 0.02 0.02 0.02 -0.02 -0.01 -0.02 31 32 33 A A A Frequencies -- 434.5533 453.7454 455.4498 Red. masses -- 32.3508 27.6804 27.5923 Frc consts -- 3.5993 3.3577 3.3722 IR Inten -- 800.7239 200.4143 201.3166 Atom AN X Y Z X Y Z X Y Z 1 42 -0.06 0.00 0.00 0.00 0.00 -0.10 0.00 -0.09 0.00 2 6 -0.03 0.00 0.00 0.00 0.01 0.14 0.00 -0.28 -0.03 3 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 -0.05 4 6 -0.07 0.00 0.00 0.00 0.01 -0.26 0.00 0.16 0.01 5 8 0.02 0.00 0.00 0.00 0.00 0.09 0.00 0.18 0.00 6 6 -0.02 0.00 0.00 0.00 -0.03 0.14 0.00 -0.28 0.02 7 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 0.04 8 6 0.01 0.00 0.00 0.00 0.01 -0.29 0.00 0.11 0.01 9 8 -0.01 0.00 0.00 0.00 0.01 0.10 0.00 0.13 0.00 10 15 0.57 -0.06 0.00 0.00 0.01 0.51 -0.01 0.51 -0.02 11 15 0.57 0.06 0.00 0.00 0.02 0.51 0.01 0.51 -0.01 12 17 -0.14 0.11 0.17 0.09 -0.10 -0.18 0.06 -0.09 -0.09 13 17 -0.14 0.10 -0.17 -0.09 0.09 -0.18 0.06 -0.09 0.10 14 17 -0.14 -0.16 0.00 0.00 0.00 -0.03 -0.12 -0.21 0.00 15 17 -0.14 -0.10 0.17 0.09 0.09 -0.18 -0.06 -0.09 0.10 16 17 -0.14 0.16 0.00 0.00 0.00 -0.03 0.12 -0.21 0.00 17 17 -0.14 -0.11 -0.17 -0.09 -0.10 -0.18 -0.06 -0.09 -0.09 34 35 36 A A A Frequencies -- 461.1446 462.0053 484.8374 Red. masses -- 23.2358 23.9739 12.3189 Frc consts -- 2.9113 3.0150 1.7061 IR Inten -- 0.0729 10.3957 0.1521 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 2 6 0.45 0.00 0.00 -0.05 0.00 0.00 0.00 0.48 -0.02 3 8 -0.14 0.00 0.00 0.02 0.00 0.00 0.00 -0.14 0.00 4 6 0.02 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.49 5 8 -0.01 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 -0.14 6 6 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 -0.02 7 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 8 6 -0.02 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 -0.47 9 8 0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.14 10 15 0.01 0.02 0.45 0.06 0.46 -0.02 0.00 0.00 0.00 11 15 0.00 -0.02 -0.45 0.06 -0.46 0.02 0.00 0.00 0.00 12 17 0.09 -0.09 -0.16 0.04 -0.07 -0.06 0.00 0.00 0.00 13 17 -0.08 0.08 -0.15 0.04 -0.07 0.08 0.00 0.00 0.00 14 17 -0.01 -0.01 -0.02 -0.12 -0.21 0.00 0.00 0.00 0.00 15 17 -0.08 -0.08 0.15 0.04 0.07 -0.08 0.00 0.00 0.00 16 17 0.00 0.01 0.02 -0.12 0.21 0.00 0.00 0.00 0.00 17 17 0.08 0.09 0.16 0.04 0.07 0.06 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 488.8786 527.5035 577.9530 Red. masses -- 30.6049 12.3774 14.7008 Frc consts -- 4.3097 2.0292 2.8932 IR Inten -- 0.2639 0.0022 110.7647 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.16 2 6 0.00 0.01 0.08 -0.47 0.00 0.00 0.00 -0.02 0.07 3 8 0.00 0.00 0.11 0.15 0.00 0.00 0.00 0.01 0.07 4 6 0.00 0.09 0.00 0.45 0.00 0.00 0.00 0.00 0.66 5 8 0.00 0.12 0.00 -0.14 0.00 0.00 0.00 0.00 -0.20 6 6 0.00 0.01 -0.08 -0.48 0.00 0.00 0.00 -0.02 0.06 7 8 0.00 0.00 -0.11 0.15 0.00 0.00 0.00 0.01 0.07 8 6 0.00 -0.07 0.00 0.50 0.00 0.00 0.00 0.00 0.66 9 8 0.00 -0.10 0.00 -0.16 0.00 0.00 0.00 0.00 -0.20 10 15 0.60 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 11 15 -0.60 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.08 12 17 -0.12 0.07 0.12 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 -0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 14 17 -0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 17 0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 16 17 0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 17 0.12 0.07 0.12 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 578.3317 610.1642 1939.2002 Red. masses -- 14.7194 14.1559 13.4083 Frc consts -- 2.9006 3.1051 29.7077 IR Inten -- 112.8630 128.4216 1605.6269 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.16 -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.66 -0.02 0.48 0.00 0.00 0.00 0.00 0.02 3 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.06 0.02 0.47 0.00 0.00 0.00 0.51 0.00 5 8 0.00 0.07 -0.01 -0.13 0.00 0.00 0.00 -0.38 0.00 6 6 0.00 0.66 0.03 0.48 0.00 0.00 0.00 0.00 -0.03 7 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.02 8 6 0.00 0.07 0.02 0.48 0.00 0.00 0.00 0.62 0.00 9 8 0.00 0.07 -0.01 -0.14 0.00 0.00 0.00 -0.46 0.00 10 15 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1939.8933 1966.8482 2025.5050 Red. masses -- 13.4101 13.3281 13.2928 Frc consts -- 29.7330 30.3782 32.1317 IR Inten -- 1606.0308 5.8874 5.4101 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 0.02 0.57 0.00 -0.01 -0.41 0.00 0.01 0.41 3 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.28 4 6 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.43 0.00 5 8 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.30 0.00 6 6 0.00 -0.02 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 7 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.28 8 6 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.39 0.00 9 8 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.27 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 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 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5746.42800******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01507 0.00674 0.00673 Rotational constants (GHZ): 0.31406 0.14034 0.14022 Zero-point vibrational energy 114141.3 (Joules/Mol) 27.28042 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.47 10.03 58.24 63.45 106.92 (Kelvin) 115.31 117.26 121.16 121.75 126.82 140.29 168.19 168.33 178.26 210.77 213.12 277.10 277.91 281.50 312.75 313.72 392.59 396.98 499.84 572.74 576.82 581.12 581.41 585.35 591.61 625.22 652.84 655.29 663.48 664.72 697.57 703.39 758.96 831.54 832.09 877.89 2790.07 2791.07 2829.85 2914.25 Zero-point correction= 0.043474 (Hartree/Particle) Thermal correction to Energy= 0.066979 Thermal correction to Enthalpy= 0.067924 Thermal correction to Gibbs Free Energy= -0.016364 Sum of electronic and zero-point Energies= -623.650682 Sum of electronic and thermal Energies= -623.627177 Sum of electronic and thermal Enthalpies= -623.626232 Sum of electronic and thermal Free Energies= -623.710520 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.030 73.924 177.398 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.207 Vibrational 40.253 67.963 97.787 Vibration 1 0.593 1.987 9.598 Vibration 2 0.593 1.987 8.727 Vibration 3 0.594 1.981 5.235 Vibration 4 0.595 1.980 5.066 Vibration 5 0.599 1.966 4.036 Vibration 6 0.600 1.963 3.887 Vibration 7 0.600 1.962 3.854 Vibration 8 0.601 1.960 3.790 Vibration 9 0.601 1.960 3.781 Vibration 10 0.601 1.958 3.701 Vibration 11 0.603 1.951 3.504 Vibration 12 0.608 1.935 3.151 Vibration 13 0.608 1.935 3.149 Vibration 14 0.610 1.929 3.039 Vibration 15 0.617 1.906 2.717 Vibration 16 0.618 1.905 2.696 Vibration 17 0.635 1.850 2.203 Vibration 18 0.635 1.849 2.197 Vibration 19 0.636 1.846 2.174 Vibration 20 0.646 1.815 1.981 Vibration 21 0.646 1.814 1.975 Vibration 22 0.676 1.723 1.578 Vibration 23 0.678 1.718 1.559 Vibration 24 0.725 1.581 1.178 Vibration 25 0.764 1.474 0.970 Vibration 26 0.767 1.468 0.959 Vibration 27 0.769 1.462 0.948 Vibration 28 0.769 1.461 0.948 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.446 0.922 Vibration 31 0.795 1.395 0.844 Vibration 32 0.812 1.353 0.785 Vibration 33 0.814 1.349 0.779 Vibration 34 0.819 1.336 0.763 Vibration 35 0.820 1.334 0.760 Vibration 36 0.841 1.284 0.697 Vibration 37 0.845 1.275 0.687 Vibration 38 0.882 1.189 0.593 Vibration 39 0.934 1.079 0.489 Vibration 40 0.935 1.078 0.488 Vibration 41 0.969 1.010 0.433 Q Log10(Q) Ln(Q) Total Bot 0.336442D+08 7.526910 17.331350 Total V=0 0.333864D+28 27.523570 63.375361 Vib (Bot) 0.733479D-08 -8.134612 -18.730637 Vib (Bot) 1 0.460660D+02 1.663381 3.830076 Vib (Bot) 2 0.297151D+02 1.472977 3.391655 Vib (Bot) 3 0.511097D+01 0.708503 1.631389 Vib (Bot) 4 0.469046D+01 0.671216 1.545531 Vib (Bot) 5 0.277355D+01 0.443036 1.020129 Vib (Bot) 6 0.256962D+01 0.409869 0.943757 Vib (Bot) 7 0.252622D+01 0.402472 0.926725 Vib (Bot) 8 0.244396D+01 0.388094 0.893619 Vib (Bot) 9 0.243186D+01 0.385939 0.888657 Vib (Bot) 10 0.233335D+01 0.367979 0.847303 Vib (Bot) 11 0.210583D+01 0.323422 0.744707 Vib (Bot) 12 0.174943D+01 0.242896 0.559288 Vib (Bot) 13 0.174791D+01 0.242519 0.558420 Vib (Bot) 14 0.164790D+01 0.216932 0.499503 Vib (Bot) 15 0.138551D+01 0.141609 0.326068 Vib (Bot) 16 0.136963D+01 0.136603 0.314540 Vib (Bot) 17 0.103819D+01 0.016278 0.037481 Vib (Bot) 18 0.103497D+01 0.014929 0.034375 Vib (Bot) 19 0.102082D+01 0.008950 0.020609 Vib (Bot) 20 0.910979D+00 -0.040491 -0.093235 Vib (Bot) 21 0.907907D+00 -0.041959 -0.096613 Vib (Bot) 22 0.707223D+00 -0.150443 -0.346409 Vib (Bot) 23 0.698306D+00 -0.155954 -0.359098 Vib (Bot) 24 0.531963D+00 -0.274119 -0.631182 Vib (Bot) 25 0.448381D+00 -0.348353 -0.802112 Vib (Bot) 26 0.444286D+00 -0.352338 -0.811287 Vib (Bot) 27 0.440027D+00 -0.356521 -0.820919 Vib (Bot) 28 0.439746D+00 -0.356798 -0.821558 Vib (Bot) 29 0.435895D+00 -0.360618 -0.830354 Vib (Bot) 30 0.429890D+00 -0.366643 -0.844226 Vib (Bot) 31 0.399532D+00 -0.398448 -0.917461 Vib (Bot) 32 0.376786D+00 -0.423905 -0.976077 Vib (Bot) 33 0.374853D+00 -0.426139 -0.981222 Vib (Bot) 34 0.368490D+00 -0.433575 -0.998343 Vib (Bot) 35 0.367541D+00 -0.434695 -1.000922 Vib (Bot) 36 0.343520D+00 -0.464048 -1.068510 Vib (Bot) 37 0.339487D+00 -0.469176 -1.080318 Vib (Bot) 38 0.303885D+00 -0.517290 -1.191105 Vib (Bot) 39 0.264199D+00 -0.578069 -1.331054 Vib (Bot) 40 0.263926D+00 -0.578518 -1.332087 Vib (Bot) 41 0.242159D+00 -0.615899 -1.418161 Vib (V=0) 0.727859D+12 11.862047 27.313374 Vib (V=0) 1 0.465687D+02 1.668095 3.840930 Vib (V=0) 2 0.302193D+02 1.480284 3.408481 Vib (V=0) 3 0.563537D+01 0.750922 1.729063 Vib (V=0) 4 0.521704D+01 0.717424 1.651930 Vib (V=0) 5 0.331826D+01 0.520911 1.199441 Vib (V=0) 6 0.311781D+01 0.493850 1.137131 Vib (V=0) 7 0.307523D+01 0.487877 1.123379 Vib (V=0) 8 0.299458D+01 0.476336 1.096804 Vib (V=0) 9 0.298273D+01 0.474614 1.092839 Vib (V=0) 10 0.288632D+01 0.460344 1.059981 Vib (V=0) 11 0.266437D+01 0.425595 0.979968 Vib (V=0) 12 0.231948D+01 0.365390 0.841341 Vib (V=0) 13 0.231802D+01 0.365117 0.840712 Vib (V=0) 14 0.222209D+01 0.346761 0.798447 Vib (V=0) 15 0.197297D+01 0.295120 0.679539 Vib (V=0) 16 0.195804D+01 0.291822 0.671944 Vib (V=0) 17 0.165232D+01 0.218094 0.502181 Vib (V=0) 18 0.164942D+01 0.217331 0.500424 Vib (V=0) 19 0.163670D+01 0.213968 0.492680 Vib (V=0) 20 0.153917D+01 0.187288 0.431246 Vib (V=0) 21 0.153648D+01 0.186528 0.429496 Vib (V=0) 22 0.136612D+01 0.135489 0.311975 Vib (V=0) 23 0.135885D+01 0.133173 0.306642 Vib (V=0) 24 0.123006D+01 0.089926 0.207061 Vib (V=0) 25 0.117160D+01 0.068779 0.158370 Vib (V=0) 26 0.116887D+01 0.067767 0.156039 Vib (V=0) 27 0.116605D+01 0.066718 0.153623 Vib (V=0) 28 0.116587D+01 0.066648 0.153463 Vib (V=0) 29 0.116333D+01 0.065702 0.151285 Vib (V=0) 30 0.115940D+01 0.064232 0.147901 Vib (V=0) 31 0.114002D+01 0.056913 0.131046 Vib (V=0) 32 0.112607D+01 0.051567 0.118737 Vib (V=0) 33 0.112491D+01 0.051118 0.117704 Vib (V=0) 34 0.112112D+01 0.049650 0.114324 Vib (V=0) 35 0.112055D+01 0.049432 0.113822 Vib (V=0) 36 0.110663D+01 0.044004 0.101324 Vib (V=0) 37 0.110436D+01 0.043111 0.099267 Vib (V=0) 38 0.108510D+01 0.035471 0.081676 Vib (V=0) 39 0.106551D+01 0.027557 0.063453 Vib (V=0) 40 0.106538D+01 0.027505 0.063333 Vib (V=0) 41 0.105555D+01 0.023481 0.054066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.110402D+08 7.042975 16.217050 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000011050 0.000012189 0.000003612 2 6 0.000009066 -0.000010499 -0.000000519 3 8 -0.000005145 0.000002068 0.000000744 4 6 -0.000019234 -0.000002418 -0.000001621 5 8 0.000009042 0.000002986 -0.000000055 6 6 0.000010100 -0.000011409 -0.000002612 7 8 -0.000004494 0.000002480 0.000001839 8 6 -0.000021285 0.000001255 -0.000000637 9 8 0.000009886 -0.000001345 -0.000000305 10 15 0.000013963 0.000004750 -0.000000980 11 15 -0.000013044 0.000004460 -0.000003075 12 17 -0.000003432 -0.000001411 -0.000002834 13 17 -0.000004384 -0.000001416 0.000003330 14 17 -0.000003400 0.000000496 0.000000124 15 17 0.000005505 -0.000002429 0.000003969 16 17 0.000003067 0.000000063 0.000001850 17 17 0.000002739 0.000000179 -0.000002831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021285 RMS 0.000006809 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 --- 0.00002 0.00006 0.00162 0.00183 0.00341 Eigenvalues --- 0.00449 0.00467 0.00499 0.00541 0.00545 Eigenvalues --- 0.00722 0.01712 0.01733 0.02007 0.02531 Eigenvalues --- 0.02581 0.04701 0.04803 0.05494 0.05564 Eigenvalues --- 0.05637 0.05893 0.08366 0.08414 0.08661 Eigenvalues --- 0.09087 0.09550 0.09897 0.11035 0.11632 Eigenvalues --- 0.11657 0.13145 0.22958 0.23751 0.23912 Eigenvalues --- 0.24683 0.24899 0.28723 0.41367 0.48362 Eigenvalues --- 0.48515 1.94576 1.94743 1.99195 2.10750 Angle between quadratic step and forces= 87.00 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 -0.000106 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 Y1 0.11648 0.00001 0.00000 0.00017 0.00017 0.11664 Z1 0.00347 0.00000 0.00000 -0.00253 -0.00264 0.00083 X2 0.00149 0.00001 0.00000 -0.00118 -0.00118 0.00031 Y2 0.16298 -0.00001 0.00000 0.00971 0.00971 0.17269 Z2 3.89045 0.00000 0.00000 -0.00268 -0.00279 3.88766 X3 0.00259 -0.00001 0.00000 -0.00210 -0.00211 0.00049 Y3 0.22816 0.00000 0.00000 0.01500 0.01500 0.24316 Z3 6.10883 0.00000 0.00000 -0.00279 -0.00290 6.10593 X4 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 Y4 4.00447 0.00000 0.00000 0.00019 0.00019 4.00466 Z4 0.01285 0.00000 0.00000 -0.01413 -0.01424 -0.00139 X5 -0.00031 0.00001 0.00000 0.00033 0.00033 0.00002 Y5 6.22256 0.00000 0.00000 0.00022 0.00022 6.22278 Z5 0.01937 0.00000 0.00000 -0.02199 -0.02210 -0.00273 X6 -0.00155 0.00001 0.00000 0.00125 0.00126 -0.00029 Y6 0.17844 -0.00001 0.00000 -0.00998 -0.00998 0.16845 Z6 -3.88323 0.00000 0.00000 -0.00273 -0.00284 -3.88607 X7 -0.00231 0.00000 0.00000 0.00185 0.00186 -0.00045 Y7 0.25221 0.00000 0.00000 -0.01570 -0.01570 0.23651 Z7 -6.10142 0.00000 0.00000 -0.00288 -0.00298 -6.10441 X8 0.00013 -0.00002 0.00000 -0.00018 -0.00017 -0.00004 Y8 -3.76864 0.00000 0.00000 0.00016 0.00016 -3.76848 Z8 -0.00276 0.00000 0.00000 0.00573 0.00562 0.00286 X9 -0.00018 0.00001 0.00000 0.00011 0.00011 -0.00007 Y9 -5.98958 0.00000 0.00000 0.00015 0.00015 -5.98943 Z9 -0.00533 0.00000 0.00000 0.00939 0.00929 0.00396 X10 4.57538 0.00001 0.00000 0.00004 0.00004 4.57542 Y10 -0.01404 0.00000 0.00000 0.00011 0.00011 -0.01393 Z10 -0.00099 0.00000 0.00000 0.00184 0.00174 0.00075 X11 -4.57537 -0.00001 0.00000 -0.00006 -0.00005 -4.57543 Y11 -0.01407 0.00000 0.00000 0.00014 0.00014 -0.01394 Z11 0.00013 0.00000 0.00000 0.00149 0.00138 0.00151 X12 6.32242 0.00000 0.00000 0.00584 0.00585 6.32827 Y12 -1.91713 0.00000 0.00000 0.01297 0.01297 -1.90416 Z12 -3.05973 0.00000 0.00000 -0.00280 -0.00290 -3.06263 X13 6.33421 0.00000 0.00000 -0.00625 -0.00626 6.32796 Y13 -1.89101 0.00000 0.00000 -0.01308 -0.01308 -1.90409 Z13 3.06702 0.00000 0.00000 -0.00256 -0.00265 3.06437 X14 6.65116 0.00000 0.00000 0.00019 0.00020 6.65136 Y14 3.40696 0.00000 0.00000 0.00008 0.00008 3.40705 Z14 -0.01994 0.00000 0.00000 0.02090 0.02080 0.00086 X15 -6.33627 0.00001 0.00000 0.00894 0.00894 -6.32733 Y15 -1.87269 0.00000 0.00000 -0.03195 -0.03195 -1.90464 Z15 3.07801 0.00000 0.00000 -0.01256 -0.01268 3.06533 X16 -6.65104 0.00000 0.00000 -0.00046 -0.00046 -6.65151 Y16 3.40681 0.00000 0.00000 0.00035 0.00035 3.40716 Z16 -0.04089 0.00000 0.00000 0.04347 0.04335 0.00246 X17 -6.32046 0.00000 0.00000 -0.00832 -0.00831 -6.32877 Y17 -1.93531 0.00000 0.00000 0.03144 0.03144 -1.90387 Z17 -3.04848 0.00000 0.00000 -0.01335 -0.01347 -3.06195 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.043350 0.001800 NO RMS Displacement 0.011523 0.001200 NO Predicted change in Energy=-1.048525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-13-31-1\Freq\RB3LYP\Gen\C4Cl6Mo1O4P2\SCAN-USER-1\10-Mar-2 011\0\\# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver =9 extrabasis\\Trans Freq\\0,1\Mo,0.000004,0.061636,0.001836\C,0.00078 9,0.086244,2.058736\O,0.001373,0.120735,3.232654\C,0.000015,2.119073,0 .006798\O,-0.000164,3.292837,0.010248\C,-0.000819,0.094424,-2.054917\O ,-0.001222,0.133462,-3.228734\C,0.000069,-1.994276,-0.001461\O,-0.0000 97,-3.169549,-0.002819\P,2.421189,-0.00743,-0.000524\P,-2.421183,-0.00 7448,0.000067\Cl,3.345683,-1.014502,-1.619141\Cl,3.351922,-1.000682,1. 622999\Cl,3.519644,1.802888,-0.010553\Cl,-3.35301,-0.990984,1.628812\C l,-3.51958,1.802804,-0.021639\Cl,-3.344641,-1.024124,-1.613184\\Versio n=EM64L-G09RevB.01\State=1-A\HF=-623.694156\RMSD=4.598e-10\RMSF=6.809e -06\ZeroPoint=0.0434741\Thermal=0.0669793\Dipole=0.0000739,0.0901452,0 .0026513\DipoleDeriv=-2.8438979,0.0000359,-0.0004867,-0.0000043,-2.452 6019,0.000495,0.0001866,0.0004726,-2.4401168,0.4554066,0.0000746,0.000 975,0.0000182,0.3561316,0.0676266,0.0011767,0.0988016,2.7051824,-0.199 8184,-0.0000466,-0.0008773,-0.000016,-0.1846817,-0.0644502,-0.0008492, -0.0750453,-1.9004117,0.4948619,-0.0001768,0.0000819,-0.0000892,2.6833 316,0.0075633,-0.0000211,0.0066316,0.356125,-0.2076629,0.0002163,-0.00 00025,0.0000365,-1.8854617,-0.0055985,0.0000054,-0.0053767,-0.1828185, 0.4532177,-0.0000738,0.0008048,-0.0000143,0.3565784,-0.077181,0.001134 5,-0.1081649,2.7061554,-0.1992563,0.0000394,-0.0006562,0.0000196,-0.18 51712,0.0711963,-0.0008378,0.0819199,-1.9009351,0.416776,0.0001358,0.0 000275,-0.000001,2.7441904,0.0018806,0.0000325,0.0026218,0.3474275,-0. 1868729,-0.0001976,0.0000144,0.0000158,-1.9253822,-0.0012627,-0.000023 7,-0.0015781,-0.1791343,3.2789218,-0.0037633,-0.000362,-0.0559751,1.60 00529,-0.0003378,-0.0020416,-0.0004108,1.5830896,3.2789208,0.0037744,- 0.000022,0.0559783,1.5999886,-0.0007624,0.0013813,-0.0006953,1.5831348 ,-0.7581498,0.1478019,0.2374256,0.3075184,-0.3441941,-0.2386426,0.4568 986,-0.2313209,-0.5695023,-0.7612479,0.1466827,-0.2393268,0.305116,-0. 3403966,0.2362424,-0.4593186,0.2288509,-0.5717644,-0.8509034,-0.309633 7,0.0018047,-0.5614882,-0.6689117,0.0026364,0.0039421,0.0028107,-0.197 5697,-0.761722,-0.1453566,0.2405291,-0.3026396,-0.3376846,0.2349022,0. 4611801,0.2273072,-0.5743136,-0.850882,0.3096024,-0.0037055,0.5614535, -0.6688635,0.0055923,-0.0078252,0.0059712,-0.1976284,-0.7576913,-0.149 115,-0.2362241,-0.3099286,-0.3469245,-0.2399,-0.4550207,-0.2327953,-0. 5669199\Polar=244.3381152,-0.0005649,198.3899687,0.0191224,-0.0187038, 197.3351963\PG=C01 [X(C4Cl6Mo1O4P2)]\NImag=0\\0.31771101,-0.00000080,0 .40916243,0.00002660,0.00003749,0.40783324,-0.07517502,-0.00000232,0.0 0000149,0.09480180,-0.00000098,-0.07453475,-0.00074897,0.00001394,0.09 485127,0.00002122,-0.00110506,-0.06681018,0.00048496,0.02862881,1.0678 0546,0.02453669,0.00000106,-0.00002709,-0.03916529,-0.00001468,-0.0004 5961,0.02125476,0.00000021,0.02436066,-0.00056670,-0.00001370,-0.04053 763,-0.02710312,0.00001411,0.02124217,-0.00003092,-0.00008557,-0.04531 664,-0.00046446,-0.02825749,-0.96149085,0.00047915,0.02809326,1.001752 05,-0.07428165,0.00000696,-0.00000465,0.00530299,0.00000256,-0.0000063 9,-0.00090726,-0.00000037,0.00000187,0.09290060,0.00000511,-0.06585733 ,-0.00002528,0.00000645,-0.00152322,0.02123019,-0.00000613,0.00091043, -0.01330454,-0.00015100,1.07207058,0.00000202,-0.00000909,-0.07381250, -0.00000262,0.01367177,-0.00274857,0.00000076,-0.00238665,0.00099312,0 .00001038,0.00287347,0.09397917,0.02430269,0.00000066,0.00000056,-0.00 090182,-0.00000035,0.00000334,0.00015470,0.00000004,-0.00000148,-0.038 36241,0.00014563,0.00000026,0.02104947,0.00000364,-0.04563034,-0.00014 101,-0.00000508,0.00050176,-0.01345220,0.00000410,-0.00020887,0.008702 81,0.00014187,-0.96629349,-0.00275799,-0.00014470,1.00621744,-0.000000 65,-0.00016021,0.02420895,0.00000154,-0.00230333,0.00146829,-0.0000004 2,0.00042129,-0.00052895,0.00000149,-0.00272773,-0.03966524,-0.0000000 7,0.00287818,0.02025880,-0.07522014,0.00000268,0.00000870,0.02680114,- 0.00000016,-0.00003794,-0.00873591,-0.00000006,0.00000974,0.00528920,- 0.00000560,-0.00000196,-0.00089712,0.00000413,0.00000121,0.09488472,0. 00000084,-0.07457518,0.00071188,0.00000065,0.02482547,0.00113236,-0.00 000053,-0.00838222,-0.00057596,-0.00000191,-0.00134368,-0.01365199,0., 0.00043132,0.00229434,-0.00001197,0.09507601,0.00002695,0.00105444,-0. 06688033,-0.00003740,-0.00079724,-0.05883476,0.00001137,0.00009284,0.0 1542342,-0.00000343,-0.02120727,-0.00292933,-0.00000035,0.01343730,0.0 0156150,0.00033433,-0.03239378,1.06737715,0.02455037,-0.00000074,-0.00 002754,-0.00873851,0.00000025,0.00000995,0.00259924,-0.00000009,-0.000 00371,-0.00090237,0.00000440,0.00000059,0.00015329,-0.00000297,-0.0000 0037,-0.03921422,0.00001154,-0.00031261,0.02125928,-0.00000009,0.02436 784,0.00084457,-0.00000004,-0.00838379,-0.00018633,0.00000017,0.002561 24,0.00022131,0.00000023,0.00084127,0.00238639,0.00000002,-0.00017311, -0.00041965,0.00001078,-0.04077350,0.03065150,-0.00001133,0.02148500,- 0.00002858,0.00037345,-0.04530572,0.00000826,0.00048205,0.01543442,-0. 00000402,-0.00018332,-0.00734613,-0.00000002,0.01328535,0.00108179,0.0 0000077,-0.00869454,-0.00058693,-0.00032181,0.03181145,-0.96101131,0.0 0033384,-0.03187776,1.00129161,-0.07599922,-0.00000772,-0.00000117,0.0 0481713,-0.00000249,-0.00000433,-0.00076140,0.00000074,0.00000141,0.02 698172,0.00000129,-0.00000142,-0.00875396,-0.00000163,0.00000048,0.004 80397,0.00000191,-0.00000216,-0.00075731,-0.00000054,0.,0.09601559,-0. 00000668,-0.06877759,0.00003355,-0.00000787,-0.00275038,-0.02072236,0. 00000640,0.00182382,0.01299843,0.00000115,-0.05883990,-0.00019465,-0.0 0000171,0.01531314,0.00005211,0.00000721,-0.00283994,0.02070558,-0.000 00481,0.00187271,-0.01297864,0.00013850,1.06516815,0.00000491,0.000031 49,-0.07510497,-0.00000225,-0.01334077,-0.00137149,0.00000055,0.002309 33,0.00077067,-0.00000146,-0.00013887,0.02476732,0.00000068,0.00003250 ,-0.00838226,-0.00000203,0.01333212,-0.00127103,0.00000047,-0.00231050 ,0.00073414,0.00001060,0.00112048,0.09375018,0.02484135,0.00000142,-0. 00000154,-0.00074667,0.00000058,0.00000264,0.00011518,-0.00000024,-0.0 0000130,-0.00885415,0.00000104,0.00000090,0.00261503,-0.00000015,-0.00 000031,-0.00074305,0.00000003,-0.00000055,0.00011449,0.00000002,0.0000 0066,-0.04014222,-0.00013415,0.00000210,0.02130435,-0.00000223,-0.0454 6294,-0.00012795,0.00000492,0.00132753,0.01286095,-0.00000401,-0.00086 682,-0.00847062,0.00000118,0.01567962,0.00006414,0.00000035,-0.0073824 3,-0.00002645,-0.00000403,0.00137933,-0.01285313,0.00000293,-0.0008991 4,0.00846241,-0.00012978,-0.95706922,-0.00102788,0.00013167,0.99786802 ,-0.00000215,-0.00011936,0.02462931,0.00000099,0.00239792,0.00120675,- 0.00000030,-0.00044671,-0.00052207,0.00000051,0.00004489,-0.00839419,- 0.00000023,-0.00001474,0.00256297,0.00000081,-0.00239789,0.00117140,-0 .00000025,0.00044700,-0.00050459,0.00000259,-0.00106355,-0.03993277,-0 .00000090,0.00115250,0.02056284,-0.03569796,0.00028369,0.00001617,-0.0 0259551,0.00002487,0.01966837,0.00062351,-0.00027464,-0.01346164,-0.00 203212,0.02038816,0.00004680,0.00052956,-0.01381180,-0.00003855,-0.002 64039,0.00010009,-0.01964558,0.00064038,-0.00032647,0.01345181,-0.0032 1099,-0.01927684,-0.00003469,0.00079263,0.01337742,0.00001736,0.192373 70,0.00009076,-0.04893004,-0.00000278,0.00036897,0.00427613,-0.0038343 2,-0.00000218,-0.00080174,0.00182277,0.00891361,0.01222701,0.00003028, -0.00156325,-0.00753434,-0.00001741,0.00041435,0.00425985,0.00381244,- 0.00000947,-0.00079576,-0.00179970,-0.01028410,0.00943476,0.00000007,0 .00136824,-0.00717745,-0.00000871,0.00120576,0.17012520,-0.00000200,0. 00000441,-0.04886937,0.00974628,0.00064043,0.01085441,-0.00151098,-0.0 0011692,-0.00735848,0.00002725,-0.00006766,0.00446600,-0.00000417,0.00 002570,-0.00081567,-0.00976083,-0.00066445,0.01083408,0.00150154,0.000 14298,-0.00736543,-0.00000795,0.00009456,0.00425887,0.00000152,-0.0000 5310,-0.00083409,0.00001434,-0.00003691,0.16834928,-0.03569458,-0.0002 8458,-0.00000129,-0.00260606,-0.00002608,-0.01967633,0.00063451,0.0002 7475,0.01346558,-0.00203165,-0.02038969,-0.00004265,0.00052656,0.01381 317,0.00003602,-0.00263120,-0.00009896,0.01963500,0.00063263,0.0003264 3,-0.01344612,-0.00321035,0.01927916,0.00004272,0.00078974,-0.01337895 ,-0.00002038,-0.03274633,0.00125787,0.00004233,0.19237289,-0.00009244, -0.04893399,0.00000244,-0.00037098,0.00427683,-0.00383002,0.00000402,- 0.00080142,0.00182099,-0.00891422,0.01222975,0.00004450,0.00156498,-0. 00753565,-0.00001760,-0.00041218,0.00425871,0.00381340,0.00000815,-0.0 0079586,-0.00179960,0.01028466,0.00943908,-0.00001438,-0.00136973,-0.0 0717860,-0.00000801,-0.00125816,0.00460977,0.00000964,-0.00120342,0.17 012267,-0.00000631,-0.00000396,-0.04886769,-0.00972342,0.00064114,0.01 089927,0.00150653,-0.00011701,-0.00736966,-0.00002652,-0.00010945,0.00 446623,0.00000307,0.00004498,-0.00081586,0.00978271,-0.00066290,0.0107 8513,-0.00150421,0.00014293,-0.00735259,0.00000670,0.00014939,0.004259 17,-0.00000335,-0.00007874,-0.00083441,-0.00003194,0.00000823,0.004697 66,-0.00005792,-0.00007959,0.16835221,-0.00747849,0.00559118,0.0092719 1,-0.00048336,-0.00003322,-0.00267145,0.00002747,0.00007159,0.00194415 ,-0.00054573,-0.00224534,0.00000639,0.00012963,0.00178194,0.00000228,- 0.00025898,0.00058230,0.00481608,-0.00028495,0.00009733,-0.00301255,0. 00031675,0.00402112,0.00001255,-0.00001443,-0.00277287,-0.00004277,-0. 03995020,0.01879045,0.02987405,0.00359063,-0.00080217,-0.00168411,0.03 776390,0.00244071,0.00364905,-0.00307805,-0.00005513,-0.00022430,0.000 93577,0.00007522,0.00006631,-0.00061675,-0.00017670,-0.00064504,0.0001 1485,0.00002098,0.00028496,0.00004255,-0.00008980,-0.00072231,-0.00404 485,0.00008840,0.00010783,0.00217898,0.00056788,-0.00316477,-0.0000954 2,-0.00018262,0.00247780,0.00008520,0.01737068,-0.03490232,-0.02645640 ,-0.00144188,-0.00045671,0.00119620,-0.02061039,0.04227428,0.00335044, -0.00256428,0.00096315,0.00007532,-0.00005435,-0.00055049,0.00003577,0 .00002835,0.00022004,-0.00001600,0.00080596,-0.00027282,0.00004356,-0. 00065071,0.00010404,-0.00002141,0.00012937,-0.00706349,-0.00037263,0.0 0005098,0.00474893,-0.00045517,-0.00403366,-0.00048938,0.00005081,0.00 248112,0.00017019,0.02749264,-0.02637996,-0.06035823,-0.00213184,0.000 90999,0.00073792,-0.03231880,0.03866553,0.08185602,-0.00747233,0.00550 062,-0.00930694,-0.00027468,0.00060139,-0.00485766,-0.00029196,0.00008 861,0.00303328,-0.00054525,-0.00224214,-0.00001277,0.00013136,0.001784 12,0.00000852,-0.00048167,-0.00004627,0.00268315,0.00002367,0.00007956 ,-0.00194980,0.00032470,0.00401617,0.00002207,-0.00001266,-0.00277589, 0.00003452,-0.04017291,0.01864292,-0.03011987,0.00359287,-0.00079538,0 .00170841,0.00492843,-0.00122734,0.00252452,0.03798692,0.00240117,0.00 369449,0.00305397,-0.00007900,-0.00073531,0.00402062,0.00008568,0.0001 1691,-0.00216538,-0.00018987,-0.00063040,-0.00012576,0.00002378,0.0002 7828,-0.00004012,-0.00005340,-0.00022038,-0.00092968,0.00007432,0.0000 6464,0.00061091,0.00058441,-0.00308432,0.00009457,-0.00018196,0.002425 47,-0.00007777,0.01724298,-0.03444902,0.02618472,-0.00141945,-0.000474 16,-0.00119229,-0.00126073,0.00364559,-0.00246151,-0.02048380,0.041588 77,-0.00332233,0.00251308,0.00094786,0.00002271,-0.00010514,-0.0071238 5,0.00038349,-0.00006855,0.00477850,0.00001450,-0.00080647,-0.00027536 ,-0.00004167,0.00065407,0.00010858,-0.00007831,0.00005380,-0.00054220, -0.00003695,-0.00002721,0.00021624,0.00045963,0.00397954,-0.00046226,- 0.00005121,-0.00245463,0.00016242,-0.02773060,0.02610560,-0.06059482,0 .00212462,-0.00089921,0.00076131,-0.00260450,0.00227809,-0.01850522,0. 03264356,-0.03825438,0.08227018,-0.00698531,-0.01055471,0.00005562,-0. 00013478,0.00027203,-0.00295085,0.00009430,0.00005814,0.00229465,-0.00 046031,-0.00616640,-0.00000092,-0.00046972,0.00364121,0.00001136,-0.00 011265,0.00026740,0.00298592,0.00008919,0.00006728,-0.00231424,-0.0005 3262,0.00292459,0.00000395,-0.00001698,-0.00209124,-0.00000197,-0.0466 9541,-0.03834181,0.00022496,0.00359860,0.00244977,-0.00000076,0.005133 67,0.00186167,-0.00020848,0.00515074,0.00191268,0.00016929,0.04456514, -0.00278891,0.00006232,0.00002246,0.00019374,-0.00020576,-0.00176631,- 0.00003436,0.00016731,0.00129971,0.00011932,-0.00877504,-0.00002068,0. 00051492,0.00558373,0.00001165,0.00020015,-0.00021465,0.00181429,-0.00 003561,0.00017374,-0.00132922,-0.00015446,-0.00013781,0.00000064,-0.00 005735,-0.00001235,-0.00000011,-0.03584050,-0.07087134,0.00030293,0.00 206643,0.00146051,-0.00000581,-0.00277615,-0.01270047,-0.00704654,-0.0 0271821,-0.01252962,0.00714517,0.04342616,0.09800079,0.00002715,0.0000 3858,0.00523676,-0.00077379,-0.00034783,-0.00051178,0.00015971,0.00004 175,0.00048936,0.00000079,0.00004979,-0.00055379,0.00000284,-0.0000229 4,0.00015462,0.00078500,0.00034932,-0.00052795,-0.00016134,-0.00004515 ,0.00050936,0.00000003,-0.00001751,-0.00028727,0.00000063,0.00001099,0 .00011174,0.00021097,0.00030446,-0.01770505,-0.00001521,-0.00001853,-0 .00105854,-0.00320398,-0.01122792,-0.00175732,0.00320307,0.01130479,-0 .00192623,-0.00025314,-0.00042299,0.01762698,-0.00746032,-0.00544897,0 .00933663,-0.00027695,-0.00060150,0.00487246,-0.00029904,-0.00008962,- 0.00303944,-0.00054540,0.00224102,0.00001146,0.00013261,-0.00178464,-0 .00000865,-0.00048291,0.00004658,-0.00268635,0.00002383,-0.00007964,0. 00195191,0.00032801,-0.00400605,-0.00003322,-0.00001138,0.00277307,-0. 00003347,0.00359202,0.00078208,-0.00171955,-0.04021669,-0.01848472,0.0 3025101,-0.00050032,0.00017421,0.00050403,-0.00185744,0.00073446,-0.00 102909,-0.00053092,-0.00047719,0.00014282,0.03802171,-0.00237580,0.003 72633,0.00303306,0.00007908,-0.00073365,0.00399625,-0.00008748,0.00011 703,-0.00215046,0.00019600,-0.00062650,-0.00012893,-0.00002528,0.00027 729,-0.00003962,0.00005202,-0.00022035,-0.00092618,-0.00007323,0.00006 495,0.00060805,-0.00059354,-0.00303725,0.00009885,0.00018204,0.0023940 8,-0.00007699,0.00140613,-0.00048556,-0.00118849,-0.01710118,-0.034137 53,0.02602574,-0.00016581,0.00016735,0.00014599,-0.00072273,0.00043754 ,-0.00029884,-0.00044380,-0.00029722,0.00013566,0.02031883,0.04112506, 0.00332633,0.00249636,0.00091668,-0.00003101,-0.00010458,-0.00716293,- 0.00038186,-0.00006796,0.00480037,-0.00001397,-0.00080920,-0.00027542, 0.00004084,0.00065706,0.00010903,0.00007847,0.00005315,-0.00053512,0.0 0003794,-0.00002635,0.00021166,-0.00046213,0.00396049,-0.00045572,0.00 005115,-0.00244739,0.00016196,-0.00213058,-0.00088970,0.00077267,0.027 85773,0.02594720,-0.06088107,0.00050190,-0.00015300,-0.00041425,0.0010 3473,-0.00030706,0.00060100,0.00042153,0.00034144,-0.00000049,-0.03278 979,-0.03800648,0.08269362,-0.00698727,0.01055498,-0.00010676,-0.00014 238,-0.00026878,0.00293418,0.00009361,-0.00005807,-0.00228525,-0.00046 025,0.00616578,-0.00000982,-0.00046904,-0.00364132,-0.00001135,-0.0001 0438,-0.00027049,-0.00300306,0.00008933,-0.00006738,0.00232375,-0.0005 3265,-0.00292523,-0.00000269,-0.00001645,0.00209149,0.00000167,0.00359 862,-0.00244936,0.00002012,-0.04669229,0.03833808,-0.00047631,-0.00052 934,0.00044966,0.00041747,-0.00052726,0.00044158,-0.00041888,-0.002167 23,-0.00116453,0.00000691,0.00515472,-0.00192421,-0.00015439,0.0445623 4,0.00279049,0.00006228,0.00004865,-0.00018997,-0.00020574,-0.00174369 ,0.00003498,0.00016678,0.00128662,-0.00011960,-0.00877498,-0.00002123, -0.00051627,0.00558412,0.00000896,-0.00020413,-0.00021499,0.00183764,0 .00003522,0.00017430,-0.00134263,0.00015424,-0.00013772,-0.00000067,0. 00005738,-0.00001230,0.00000013,-0.00206640,0.00146011,-0.00002092,0.0 3583689,-0.07086677,0.00064775,0.00047675,-0.00030371,-0.00033870,0.00 047391,-0.00029693,0.00033955,0.00116446,0.00059925,-0.00000230,0.0026 9213,-0.01241528,0.00720870,-0.04342130,0.09799488,-0.00004655,0.00007 928,0.00523605,0.00076864,-0.00034742,-0.00050614,-0.00015842,0.000040 87,0.00048074,-0.00000091,0.00010287,-0.00055379,-0.00000372,-0.000050 32,0.00015456,-0.00078956,0.00034959,-0.00053443,0.00016240,-0.0000461 0,0.00051867,0.00000010,-0.00003161,-0.00028736,-0.00000121,0.00001945 ,0.00011178,0.00002953,-0.00003347,-0.00105831,-0.00044640,0.00064783, -0.01771101,0.00013279,-0.00012893,0.00000838,-0.00014243,0.00013690,- 0.00000113,-0.00002205,-0.00000981,0.00019189,-0.00321501,0.01136441,- 0.00203915,0.00054174,-0.00092808,0.01763522,-0.00748982,-0.00564341,- 0.00924070,-0.00048203,0.00003263,0.00266745,0.00002687,-0.00007140,-0 .00194163,-0.00054595,0.00224741,-0.00000740,0.00012919,-0.00178192,-0 .00000251,-0.00025642,-0.00058122,-0.00480130,-0.00027831,-0.00009632, 0.00300614,0.00031284,-0.00403098,-0.00002427,-0.00001478,0.00277598,0 .00004395,0.00359140,0.00081516,0.00167298,-0.03990928,-0.01894627,-0. 02974358,-0.00184468,0.00073446,0.00102976,-0.00050254,0.00016714,-0.0 0050427,-0.00052573,-0.00047347,-0.00013248,0.00492848,0.00127897,0.00 261310,0.00512992,0.00280121,0.00319106,0.03773084,-0.00246501,0.00361 675,-0.00309730,0.00005634,-0.00022446,0.00093847,-0.00007637,0.000066 06,-0.00061914,0.00017078,-0.00064910,0.00011157,-0.00001979,0.0002861 8,0.00004303,0.00009002,-0.00072348,-0.00406729,-0.00008696,0.00010764 ,0.00219276,-0.00055939,-0.00321275,-0.00009156,0.00018379,0.00250940, 0.00008621,0.00145504,-0.00044524,0.00119949,-0.01751055,-0.03521663,- 0.02660662,-0.00074598,0.00044646,0.00031241,-0.00017556,0.00016845,-0 .00015448,-0.00044742,-0.00030340,-0.00013017,0.00120995,0.00364372,0. 00214732,-0.00185092,-0.01281331,-0.01116548,0.02077202,0.04274371,-0. 00334612,-0.00258106,0.00099541,-0.00007523,-0.00005500,-0.00055754,-0 .00003463,0.00002924,0.00022452,0.00001655,0.00080396,-0.00027261,-0.0 0004421,-0.00064812,0.00010358,0.00001285,0.00012958,-0.00702271,0.000 37288,0.00005138,0.00472588,0.00045279,-0.00405214,-0.00049586,-0.0000 5005,0.00248832,0.00017077,0.00212557,0.00091911,0.00072648,-0.0273658 5,-0.02652906,-0.06006807,-0.00102393,0.00030415,0.00060253,-0.0005063 7,0.00014747,-0.00041501,-0.00041486,-0.00033680,0.00000771,-0.0025157 6,-0.00259204,-0.01850283,0.00022266,-0.00697978,-0.00164595,0.0321737 2,0.03890079,0.08142370\\-0.00001105,-0.00001219,-0.00000361,-0.000009 07,0.00001050,0.00000052,0.00000515,-0.00000207,-0.00000074,0.00001923 ,0.00000242,0.00000162,-0.00000904,-0.00000299,0.00000006,-0.00001010, 0.00001141,0.00000261,0.00000449,-0.00000248,-0.00000184,0.00002128,-0 .00000126,0.00000064,-0.00000989,0.00000135,0.00000030,-0.00001396,-0. 00000475,0.00000098,0.00001304,-0.00000446,0.00000307,0.00000343,0.000 00141,0.00000283,0.00000438,0.00000142,-0.00000333,0.00000340,-0.00000 050,-0.00000012,-0.00000550,0.00000243,-0.00000397,-0.00000307,-0.0000 0006,-0.00000185,-0.00000274,-0.00000018,0.00000283\\\@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 34 minutes 49.4 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 19:08:11 2011.