Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/39985/Gau-10897.inp -scrdir=/home/scan-user-1/run/39985/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 10898. 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 7-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5249070.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_freq_hypervalent_kga08 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00001 1.00828 -0.00003 P 1.81495 -0.67591 0.02914 P -1.815 -0.67586 -0.02913 C 0.11743 1.03173 -2.05125 O 0.18229 1.07846 -3.22331 C 1.38838 2.47351 0.09365 O 2.16519 3.35454 0.15819 C -1.38824 2.47365 -0.09373 O -2.16501 3.35472 -0.15827 C -0.11749 1.03182 2.05119 O -0.18232 1.07865 3.22325 Cl -2.37251 -1.57305 -1.86086 Cl -3.70622 -0.00894 0.65243 Cl -1.58303 -2.39055 1.19339 Cl 1.58253 -2.39143 -1.19212 Cl 2.37344 -1.57185 1.86118 Cl 3.70575 -0.00927 -0.65384 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 -0.000005 1.008281 -0.000027 2 15 0 1.814945 -0.675909 0.029141 3 15 0 -1.815003 -0.675859 -0.029134 4 6 0 0.117431 1.031728 -2.051245 5 8 0 0.182287 1.078457 -3.223314 6 6 0 1.388379 2.473510 0.093652 7 8 0 2.165194 3.354544 0.158189 8 6 0 -1.388244 2.473645 -0.093732 9 8 0 -2.165012 3.354720 -0.158269 10 6 0 -0.117489 1.031821 2.051187 11 8 0 -0.182324 1.078653 3.223253 12 17 0 -2.372505 -1.573051 -1.860864 13 17 0 -3.706217 -0.008943 0.652428 14 17 0 -1.583029 -2.390545 1.193388 15 17 0 1.582531 -2.391425 -1.192117 16 17 0 2.373436 -1.571851 1.861182 17 17 0 3.705752 -0.009274 -0.653842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.476164 0.000000 3 P 2.476165 3.630416 0.000000 4 C 2.054711 3.182072 3.277055 0.000000 5 O 3.229200 4.040029 4.155668 1.174792 0.000000 6 C 2.020713 3.178830 4.493913 2.880039 3.795141 7 O 3.196571 4.047700 5.667557 3.803999 4.532886 8 C 2.020713 4.493908 3.178942 2.859727 3.769271 9 O 3.196572 5.667552 4.047808 3.766855 4.481706 10 C 2.054711 3.277089 3.182053 4.109153 5.283219 11 O 3.229199 4.155710 4.040046 5.283217 6.456870 12 Cl 3.969225 4.680996 2.114473 3.608448 3.926032 13 Cl 3.898262 5.596120 2.118017 4.797200 5.596810 14 Cl 3.934746 3.980160 2.118613 5.013099 5.887068 15 Cl 3.934908 2.118604 3.979816 3.821334 4.257526 16 Cl 3.969182 2.114474 4.681786 5.212990 6.138189 17 Cl 3.898144 2.118022 5.595832 3.989043 4.494458 6 7 8 9 10 6 C 0.000000 7 O 1.176362 0.000000 8 C 2.782939 3.669655 0.000000 9 O 3.669684 4.341754 1.176362 0.000000 10 C 2.859729 3.766846 2.879992 3.803933 0.000000 11 O 3.769236 4.481645 3.795080 4.532794 1.174792 12 Cl 5.859952 6.996319 4.524077 5.217740 5.212926 13 Cl 5.694709 6.784599 3.477499 3.787713 3.989823 14 Cl 5.804973 6.937353 5.035371 5.930746 3.820499 15 Cl 5.035721 5.931187 5.805244 6.937658 5.012754 16 Cl 4.523212 5.216600 5.859860 6.996199 3.608312 17 Cl 3.477525 3.787873 5.694507 6.784388 4.797732 11 12 13 14 15 11 O 0.000000 12 Cl 6.138133 0.000000 13 Cl 4.495534 3.246823 0.000000 14 Cl 4.256485 3.258838 3.236139 0.000000 15 Cl 5.886565 4.093809 6.086824 3.963761 0.000000 16 Cl 3.925853 6.031383 6.392648 4.095098 3.258814 17 Cl 5.597552 6.391206 7.526196 6.087193 3.236117 16 17 16 Cl 0.000000 17 Cl 3.246854 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 -0.000005 1.008281 -0.000027 2 15 0 1.814945 -0.675909 0.029141 3 15 0 -1.815003 -0.675859 -0.029134 4 6 0 0.117431 1.031728 -2.051245 5 8 0 0.182287 1.078457 -3.223314 6 6 0 1.388379 2.473510 0.093652 7 8 0 2.165194 3.354544 0.158189 8 6 0 -1.388244 2.473645 -0.093732 9 8 0 -2.165012 3.354720 -0.158269 10 6 0 -0.117489 1.031821 2.051187 11 8 0 -0.182324 1.078653 3.223253 12 17 0 -2.372505 -1.573051 -1.860864 13 17 0 -3.706217 -0.008943 0.652428 14 17 0 -1.583029 -2.390545 1.193388 15 17 0 1.582531 -2.391425 -1.192117 16 17 0 2.373436 -1.571851 1.861182 17 17 0 3.705752 -0.009274 -0.653842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2434268 0.1846333 0.1578624 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 1013.0866972184 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= 3331 LenP2D= 12629. 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 5 forward-backward iterations EnCoef did 1 forward-backward iterations DSYEVD returned Info= 21631 IAlg= 4 N= 168 NDim= 168 NE2= 4799439 trying DSYEV. SCF Done: E(RB3LYP) = -623.692912031 A.U. after 17 cycles Convg = 0.6078D-09 -V/T = 2.2181 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= 3331 LenP2D= 12629. 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= 4.31D+02 8.67D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 1.01D+02 2.96D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.38D+00 1.67D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.96D-03 1.60D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.95D-05 1.19D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.31D-08 3.12D-05. 27 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 1.03D-10 1.76D-06. 5 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.62D-13 7.14D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 3.08D-16 2.63D-09. Inverted reduced A of dimension 341 with in-core refinement. Isotropic polarizability for W= 0.000000 208.27 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 -- -19.27286 -19.27286 -19.26849 -19.26849 -10.36087 Alpha occ. eigenvalues -- -10.36086 -10.35990 -10.35989 -2.51397 -1.54106 Alpha occ. eigenvalues -- -1.54100 -1.54023 -1.18994 -1.18923 -1.18531 Alpha occ. eigenvalues -- -1.18474 -0.93214 -0.93010 -0.86654 -0.86606 Alpha occ. eigenvalues -- -0.86584 -0.86469 -0.65839 -0.64881 -0.61116 Alpha occ. eigenvalues -- -0.59395 -0.59010 -0.58815 -0.51143 -0.50242 Alpha occ. eigenvalues -- -0.50178 -0.50094 -0.49497 -0.49361 -0.48999 Alpha occ. eigenvalues -- -0.48883 -0.48406 -0.48196 -0.48075 -0.47982 Alpha occ. eigenvalues -- -0.47696 -0.47666 -0.47476 -0.44362 -0.44238 Alpha occ. eigenvalues -- -0.43730 -0.39366 -0.39311 -0.38910 -0.38814 Alpha occ. eigenvalues -- -0.36810 -0.36548 -0.36222 -0.35828 -0.35497 Alpha occ. eigenvalues -- -0.35344 -0.35286 -0.35053 -0.28505 -0.28336 Alpha occ. eigenvalues -- -0.28334 Alpha virt. eigenvalues -- -0.13377 -0.13115 -0.10857 -0.09778 -0.09224 Alpha virt. eigenvalues -- -0.08999 -0.08389 -0.08233 -0.05249 -0.04942 Alpha virt. eigenvalues -- -0.04730 -0.03288 -0.02189 -0.02107 0.00067 Alpha virt. eigenvalues -- 0.01154 0.02032 0.02257 0.03128 0.06102 Alpha virt. eigenvalues -- 0.16794 0.20445 0.21062 0.22067 0.24762 Alpha virt. eigenvalues -- 0.25123 0.26948 0.27276 0.27651 0.29380 Alpha virt. eigenvalues -- 0.32207 0.32346 0.34697 0.35213 0.36658 Alpha virt. eigenvalues -- 0.39244 0.39588 0.42135 0.43651 0.45242 Alpha virt. eigenvalues -- 0.45511 0.47614 0.48022 0.50328 0.51429 Alpha virt. eigenvalues -- 0.55162 0.57058 0.57560 0.60012 0.60189 Alpha virt. eigenvalues -- 0.60612 0.62687 0.63542 0.63671 0.63841 Alpha virt. eigenvalues -- 0.64196 0.64244 0.65644 0.65687 0.65805 Alpha virt. eigenvalues -- 0.67077 0.67655 0.67900 0.69126 0.69696 Alpha virt. eigenvalues -- 0.69901 0.72082 0.72684 0.72825 0.73450 Alpha virt. eigenvalues -- 0.73564 0.74062 0.74520 0.74809 0.76283 Alpha virt. eigenvalues -- 0.76588 0.79376 0.80722 0.81305 0.81346 Alpha virt. eigenvalues -- 0.83354 0.83928 0.83971 0.86321 0.86403 Alpha virt. eigenvalues -- 0.87868 0.88095 0.92495 0.92963 0.94052 Alpha virt. eigenvalues -- 0.98701 1.22790 1.26478 1.30696 1.64322 Alpha virt. eigenvalues -- 1.76335 1.79074 1.79467 6.70891 7.06258 Alpha virt. eigenvalues -- 7.14947 7.25775 7.85974 8.41329 13.24351 Alpha virt. eigenvalues -- 16.36997 17.99393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.052084 0.040025 0.040000 -0.018566 0.009132 -0.015630 2 P 0.040025 4.186700 0.001828 0.005567 -0.001178 -0.002552 3 P 0.040000 0.001828 4.186724 0.010143 -0.001119 -0.008605 4 C -0.018566 0.005567 0.010143 5.390301 0.587399 -0.008797 5 O 0.009132 -0.001178 -0.001119 0.587399 7.499462 -0.000021 6 C -0.015630 -0.002552 -0.008605 -0.008797 -0.000021 5.457572 7 O 0.008097 -0.001192 0.000028 -0.000008 0.000034 0.580884 8 C -0.015660 -0.008605 -0.002543 -0.009339 -0.000293 -0.018635 9 O 0.008097 0.000028 -0.001192 -0.000444 0.000049 -0.000437 10 C -0.018583 0.010143 0.005567 -0.011123 0.000025 -0.009338 11 O 0.009131 -0.001119 -0.001178 0.000025 0.000000 -0.000292 12 Cl -0.051112 -0.000585 0.196124 -0.002827 0.000228 0.000157 13 Cl -0.050717 0.000103 0.192296 -0.000225 0.000002 0.000235 14 Cl -0.054017 -0.002958 0.188751 -0.000013 0.000000 0.000177 15 Cl -0.054017 0.188758 -0.002962 -0.001876 0.000134 0.000223 16 Cl -0.051115 0.196127 -0.000582 0.000096 0.000000 0.000085 17 Cl -0.050725 0.192286 0.000103 -0.001447 0.000093 -0.002640 7 8 9 10 11 12 1 Mo 0.008097 -0.015660 0.008097 -0.018583 0.009131 -0.051112 2 P -0.001192 -0.008605 0.000028 0.010143 -0.001119 -0.000585 3 P 0.000028 -0.002543 -0.001192 0.005567 -0.001178 0.196124 4 C -0.000008 -0.009339 -0.000444 -0.011123 0.000025 -0.002827 5 O 0.000034 -0.000293 0.000049 0.000025 0.000000 0.000228 6 C 0.580884 -0.018635 -0.000437 -0.009338 -0.000292 0.000157 7 O 7.506092 -0.000437 0.000066 -0.000444 0.000049 0.000000 8 C -0.000437 5.457605 0.580888 -0.008802 -0.000022 0.000085 9 O 0.000066 0.580888 7.506086 -0.000008 0.000034 0.000007 10 C -0.000444 -0.008802 -0.000008 5.390326 0.587403 0.000096 11 O 0.000049 -0.000022 0.000034 0.587403 7.499454 0.000000 12 Cl 0.000000 0.000085 0.000007 0.000096 0.000000 7.011260 13 Cl 0.000000 -0.002642 0.000084 -0.001446 0.000093 -0.045647 14 Cl 0.000000 0.000223 -0.000001 -0.001880 0.000134 -0.043934 15 Cl -0.000001 0.000177 0.000000 -0.000013 0.000000 0.000123 16 Cl 0.000007 0.000157 0.000000 -0.002829 0.000228 0.000000 17 Cl 0.000084 0.000235 0.000000 -0.000224 0.000002 -0.000001 13 14 15 16 17 1 Mo -0.050717 -0.054017 -0.054017 -0.051115 -0.050725 2 P 0.000103 -0.002958 0.188758 0.196127 0.192286 3 P 0.192296 0.188751 -0.002962 -0.000582 0.000103 4 C -0.000225 -0.000013 -0.001876 0.000096 -0.001447 5 O 0.000002 0.000000 0.000134 0.000000 0.000093 6 C 0.000235 0.000177 0.000223 0.000085 -0.002640 7 O 0.000000 0.000000 -0.000001 0.000007 0.000084 8 C -0.002642 0.000223 0.000177 0.000157 0.000235 9 O 0.000084 -0.000001 0.000000 0.000000 0.000000 10 C -0.001446 -0.001880 -0.000013 -0.002829 -0.000224 11 O 0.000093 0.000134 0.000000 0.000228 0.000002 12 Cl -0.045647 -0.043934 0.000123 0.000000 -0.000001 13 Cl 7.022119 -0.046212 0.000000 -0.000001 0.000000 14 Cl -0.046212 7.032714 -0.000183 0.000124 0.000000 15 Cl 0.000000 -0.000183 7.032709 -0.043938 -0.046215 16 Cl -0.000001 0.000124 -0.043938 7.011261 -0.045642 17 Cl 0.000000 0.000000 -0.046215 -0.045642 7.022144 Mulliken atomic charges: 1 1 Mo 0.213576 2 P 0.196624 3 P 0.196617 4 C 0.061134 5 O -0.093948 6 C 0.027617 7 O -0.093261 8 C 0.027605 9 O -0.093258 10 C 0.061131 11 O -0.093943 12 Cl -0.063975 13 Cl -0.068043 14 Cl -0.072926 15 Cl -0.072921 16 Cl -0.063978 17 Cl -0.068052 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.213576 2 P 0.196624 3 P 0.196617 4 C 0.061134 5 O -0.093948 6 C 0.027617 7 O -0.093261 8 C 0.027605 9 O -0.093258 10 C 0.061131 11 O -0.093943 12 Cl -0.063975 13 Cl -0.068043 14 Cl -0.072926 15 Cl -0.072921 16 Cl -0.063978 17 Cl -0.068052 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.499150 2 P 2.019011 3 P 2.019015 4 C 1.176100 5 O -0.767069 6 C 1.236850 7 O -0.845065 8 C 1.236856 9 O -0.845063 10 C 1.176089 11 O -0.767058 12 Cl -0.525417 13 Cl -0.526375 14 Cl -0.518466 15 Cl -0.518469 16 Cl -0.525426 17 Cl -0.526362 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.499150 2 P 2.019011 3 P 2.019015 4 C 1.176100 5 O -0.767069 6 C 1.236850 7 O -0.845065 8 C 1.236856 9 O -0.845063 10 C 1.176089 11 O -0.767058 12 Cl -0.525417 13 Cl -0.526375 14 Cl -0.518466 15 Cl -0.518469 16 Cl -0.525426 17 Cl -0.526362 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4481.6569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0709 Z= -0.0001 Tot= 0.0709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.3637 YY= -171.3145 ZZ= -171.7405 XY= -0.0002 XZ= 0.5129 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1092 YY= 0.1584 ZZ= -0.2676 XY= -0.0002 XZ= 0.5129 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -9.5305 ZZZ= -0.0007 XYY= 0.0005 XXY= -7.7643 XXZ= 0.0007 XZZ= -0.0010 YZZ= 0.1188 YYZ= -0.0004 XYZ= -0.8438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4332.4243 YYYY= -2946.9338 ZZZZ= -2032.8645 XXXY= -0.0058 XXXZ= -3.2217 YYYX= 0.0078 YYYZ= 0.0057 ZZZX= 12.3671 ZZZY= -0.0055 XXYY= -1264.7486 XXZZ= -1016.4363 YYZZ= -775.1892 XXYZ= 0.0011 YYXZ= -3.5478 ZZXY= -0.0013 N-N= 1.013086697218D+03 E-N=-3.429976256722D+03 KE= 5.120405832959D+02 Exact polarizability: 218.232 -0.001 208.556 -1.266 0.001 198.017 Approx polarizability: 386.222 -0.001 396.184 -5.445 0.007 441.813 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16970. 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 --- -1.2690 -0.0006 -0.0003 0.0003 0.8066 1.9516 Low frequencies --- 11.7518 20.2787 45.8820 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 -- 11.7329 20.2787 45.8818 Red. masses -- 29.9798 31.8720 18.5790 Frc consts -- 0.0024 0.0077 0.0230 IR Inten -- 0.0163 0.0042 0.0008 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 -0.01 0.00 2 15 0.01 0.01 0.04 -0.03 0.00 -0.06 0.01 0.01 -0.04 3 15 0.01 -0.01 0.04 0.03 0.00 0.06 -0.01 0.01 0.04 4 6 0.01 -0.12 -0.06 -0.11 0.04 -0.01 0.20 -0.03 0.01 5 8 0.01 -0.18 -0.06 -0.18 0.05 -0.01 0.33 -0.06 0.02 6 6 -0.02 0.03 -0.15 0.01 0.03 -0.08 -0.01 -0.01 0.24 7 8 -0.04 0.05 -0.21 0.01 0.03 -0.14 -0.03 -0.01 0.45 8 6 -0.02 -0.03 -0.15 -0.01 0.03 0.08 0.01 -0.01 -0.24 9 8 -0.04 -0.05 -0.21 -0.01 0.03 0.14 0.03 -0.01 -0.45 10 6 0.01 0.12 -0.06 0.11 0.04 0.01 -0.20 -0.03 -0.01 11 8 0.02 0.18 -0.06 0.18 0.05 0.01 -0.33 -0.06 -0.02 12 17 -0.27 0.20 0.03 0.26 -0.31 0.14 -0.11 -0.11 0.13 13 17 0.12 -0.05 0.40 -0.08 0.02 -0.25 0.04 0.08 0.09 14 17 0.15 -0.15 -0.18 -0.03 0.19 0.35 0.03 0.09 0.15 15 17 0.15 0.15 -0.18 0.03 0.19 -0.35 -0.03 0.09 -0.15 16 17 -0.27 -0.20 0.03 -0.26 -0.31 -0.14 0.11 -0.11 -0.13 17 17 0.13 0.05 0.40 0.08 0.02 0.25 -0.04 0.08 -0.09 4 5 6 A A A Frequencies -- 50.4056 62.5319 70.5920 Red. masses -- 27.9906 20.6100 17.4478 Frc consts -- 0.0419 0.0475 0.0512 IR Inten -- 0.0309 0.4957 0.1632 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.11 0.00 0.01 0.00 0.11 0.02 0.00 -0.07 2 15 -0.13 -0.02 0.00 0.01 0.00 0.05 0.01 0.00 -0.03 3 15 0.13 -0.02 0.00 0.01 0.00 0.05 0.01 0.00 -0.03 4 6 0.06 0.20 0.00 0.12 -0.17 0.12 0.17 0.14 -0.06 5 8 0.10 0.32 0.01 0.28 -0.31 0.13 0.36 0.28 -0.05 6 6 0.05 0.06 0.05 -0.10 0.11 -0.04 -0.13 0.14 0.01 7 8 0.11 0.00 0.10 -0.19 0.20 -0.18 -0.28 0.26 0.07 8 6 -0.05 0.06 -0.05 -0.10 -0.11 -0.04 -0.13 -0.14 0.01 9 8 -0.11 0.00 -0.10 -0.19 -0.20 -0.18 -0.28 -0.26 0.07 10 6 -0.06 0.20 -0.01 0.12 0.17 0.12 0.17 -0.14 -0.06 11 8 -0.11 0.32 -0.01 0.28 0.31 0.13 0.36 -0.28 -0.05 12 17 0.21 -0.05 -0.01 0.15 0.16 -0.07 -0.12 -0.06 0.04 13 17 0.07 -0.29 0.08 -0.04 0.00 -0.09 0.06 0.12 0.03 14 17 0.38 -0.02 -0.05 -0.18 -0.10 -0.05 -0.03 0.06 0.06 15 17 -0.38 -0.02 0.05 -0.18 0.10 -0.05 -0.03 -0.06 0.06 16 17 -0.21 -0.05 0.01 0.15 -0.16 -0.07 -0.12 0.06 0.04 17 17 -0.07 -0.29 -0.08 -0.04 0.00 -0.09 0.06 -0.12 0.03 7 8 9 A A A Frequencies -- 79.5186 85.2427 86.4537 Red. masses -- 17.3920 19.3140 15.9346 Frc consts -- 0.0648 0.0827 0.0702 IR Inten -- 0.2795 0.7033 0.0378 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.06 0.00 -0.07 0.00 -0.03 0.00 -0.02 0.00 2 15 0.04 -0.05 -0.02 -0.11 0.00 -0.02 0.02 -0.02 0.01 3 15 -0.04 -0.05 0.02 -0.11 0.00 -0.02 -0.02 -0.02 -0.01 4 6 -0.05 0.19 0.00 0.16 -0.05 -0.02 0.19 0.05 0.01 5 8 -0.12 0.55 0.01 0.49 -0.14 0.00 0.45 0.16 0.03 6 6 0.05 -0.12 0.06 0.04 -0.12 0.04 0.01 -0.02 -0.17 7 8 0.14 -0.20 0.15 0.16 -0.24 0.14 0.02 -0.01 -0.43 8 6 -0.05 -0.12 -0.06 0.04 0.12 0.04 -0.01 -0.02 0.17 9 8 -0.14 -0.20 -0.15 0.16 0.24 0.14 -0.02 -0.01 0.43 10 6 0.05 0.19 0.00 0.15 0.05 -0.02 -0.19 0.05 -0.01 11 8 0.12 0.55 -0.01 0.49 0.14 0.00 -0.45 0.16 -0.03 12 17 -0.07 -0.02 0.01 -0.08 -0.07 0.00 -0.07 -0.06 0.03 13 17 -0.02 0.04 -0.01 -0.16 -0.18 0.00 0.01 0.02 0.02 14 17 -0.16 -0.07 0.01 0.07 0.02 -0.02 -0.02 0.00 0.03 15 17 0.16 -0.07 -0.01 0.07 -0.02 -0.02 0.02 0.00 -0.03 16 17 0.07 -0.02 -0.01 -0.08 0.07 0.00 0.07 -0.06 -0.03 17 17 0.02 0.04 0.01 -0.16 0.18 0.00 -0.01 0.02 -0.02 10 11 12 A A A Frequencies -- 93.0827 98.3408 111.3029 Red. masses -- 16.6864 16.6105 32.0768 Frc consts -- 0.0852 0.0946 0.2341 IR Inten -- 0.5042 0.3744 0.0655 Atom AN X Y Z X Y Z X Y Z 1 42 0.03 0.00 -0.05 0.00 0.04 0.00 -0.04 0.00 0.01 2 15 0.03 0.00 -0.06 -0.01 0.07 -0.01 -0.04 -0.24 -0.01 3 15 0.03 0.00 -0.06 0.01 0.07 0.01 -0.04 0.24 -0.01 4 6 -0.02 -0.15 -0.07 0.01 -0.05 0.00 -0.03 -0.01 0.01 5 8 -0.09 -0.40 -0.08 0.04 -0.19 0.00 -0.06 -0.02 0.01 6 6 -0.03 0.05 0.15 0.18 -0.13 -0.01 -0.03 0.03 0.00 7 8 -0.11 0.09 0.47 0.48 -0.39 -0.03 -0.18 0.16 -0.02 8 6 -0.03 -0.05 0.15 -0.18 -0.13 0.01 -0.03 -0.03 0.00 9 8 -0.11 -0.09 0.47 -0.48 -0.39 0.03 -0.18 -0.16 -0.02 10 6 -0.02 0.15 -0.07 -0.01 -0.05 0.00 -0.03 0.01 0.01 11 8 -0.09 0.40 -0.08 -0.04 -0.19 0.00 -0.06 0.02 0.01 12 17 -0.05 -0.03 -0.02 0.03 0.09 -0.01 0.06 0.29 -0.05 13 17 0.07 0.08 -0.03 -0.02 0.03 0.00 -0.17 -0.06 -0.03 14 17 0.02 0.02 -0.03 0.03 0.09 0.03 0.33 0.37 0.08 15 17 0.02 -0.02 -0.03 -0.03 0.09 -0.03 0.33 -0.37 0.08 16 17 -0.05 0.03 -0.02 -0.03 0.09 0.01 0.06 -0.29 -0.05 17 17 0.07 -0.08 -0.03 0.02 0.03 0.00 -0.17 0.06 -0.03 13 14 15 A A A Frequencies -- 116.2064 121.5132 139.6988 Red. masses -- 33.2242 33.5344 29.2893 Frc consts -- 0.2643 0.2917 0.3368 IR Inten -- 0.0183 0.0485 0.5092 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.21 2 15 -0.12 -0.03 -0.20 -0.19 -0.05 0.13 0.00 0.00 -0.10 3 15 0.12 -0.03 0.20 0.19 -0.05 -0.13 0.00 0.00 -0.10 4 6 0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.26 5 8 0.16 -0.04 0.01 -0.12 0.00 -0.01 -0.01 -0.09 0.25 6 6 -0.01 0.01 -0.02 0.02 -0.01 0.00 0.00 0.02 0.09 7 8 -0.03 0.02 0.04 0.07 -0.06 -0.06 0.00 0.04 -0.23 8 6 0.01 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.02 0.09 9 8 0.03 0.02 -0.04 -0.07 -0.06 0.06 0.00 -0.04 -0.23 10 6 -0.04 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.26 11 8 -0.16 -0.04 -0.01 0.12 0.00 0.01 -0.01 0.09 0.25 12 17 0.44 0.18 0.03 0.01 -0.22 -0.01 -0.27 -0.18 0.05 13 17 0.16 0.07 0.21 0.41 0.39 -0.05 0.02 0.16 -0.23 14 17 -0.26 -0.18 0.09 0.13 -0.07 -0.15 0.23 0.01 -0.16 15 17 0.26 -0.18 -0.09 -0.13 -0.07 0.15 0.23 -0.01 -0.16 16 17 -0.44 0.18 -0.03 -0.01 -0.22 0.01 -0.27 0.18 0.05 17 17 -0.16 0.07 -0.21 -0.41 0.39 0.05 0.02 -0.16 -0.23 16 17 18 A A A Frequencies -- 160.3502 166.4845 196.8731 Red. masses -- 33.7775 34.2560 31.7692 Frc consts -- 0.5117 0.5594 0.7255 IR Inten -- 0.1251 0.2294 0.0979 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.32 0.00 0.32 0.00 0.00 -0.16 0.00 0.01 2 15 0.07 0.01 -0.01 0.02 0.07 0.01 0.16 0.22 -0.02 3 15 -0.07 0.01 0.01 0.02 -0.07 0.01 0.16 -0.22 -0.02 4 6 0.00 0.14 0.00 0.14 0.00 -0.02 -0.09 0.00 0.02 5 8 0.01 -0.16 -0.01 -0.16 0.01 -0.03 0.08 -0.02 0.03 6 6 0.08 0.24 0.01 0.23 0.09 0.00 -0.19 -0.01 0.00 7 8 0.25 0.10 0.03 0.06 0.25 0.01 0.05 -0.22 -0.01 8 6 -0.08 0.24 -0.01 0.23 -0.09 0.00 -0.19 0.01 0.00 9 8 -0.25 0.10 -0.03 0.06 -0.25 0.01 0.05 0.22 -0.01 10 6 0.00 0.14 0.00 0.14 0.00 -0.02 -0.09 0.00 0.02 11 8 -0.01 -0.16 0.01 -0.16 -0.01 -0.03 0.08 0.02 0.03 12 17 -0.02 -0.30 0.14 -0.30 0.08 0.02 -0.17 0.24 -0.16 13 17 -0.08 -0.06 0.08 -0.13 -0.32 -0.15 0.24 -0.02 -0.18 14 17 -0.23 -0.19 -0.21 -0.12 -0.02 0.14 0.06 -0.04 0.33 15 17 0.23 -0.19 0.21 -0.12 0.02 0.14 0.06 0.04 0.33 16 17 0.02 -0.30 -0.14 -0.30 -0.08 0.02 -0.17 -0.23 -0.16 17 17 0.08 -0.06 -0.08 -0.13 0.32 -0.15 0.24 0.02 -0.18 19 20 21 A A A Frequencies -- 197.7512 203.6964 206.5752 Red. masses -- 33.6593 31.2516 33.0770 Frc consts -- 0.7755 0.7640 0.8316 IR Inten -- 0.0006 0.3174 0.0259 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.15 0.00 2 15 0.02 0.00 0.28 0.01 0.00 0.27 0.21 0.19 -0.01 3 15 -0.02 0.00 -0.28 0.01 0.00 0.27 -0.21 0.19 0.01 4 6 0.04 0.00 0.01 0.00 -0.05 -0.15 0.00 -0.09 0.00 5 8 -0.10 0.01 0.00 0.01 0.11 -0.15 0.00 0.08 0.01 6 6 0.00 0.00 0.05 -0.02 0.00 -0.12 -0.02 -0.17 -0.01 7 8 0.00 0.00 -0.04 -0.01 -0.03 0.12 -0.12 -0.08 0.00 8 6 0.00 0.00 -0.05 -0.02 0.00 -0.12 0.02 -0.17 0.01 9 8 0.00 0.00 0.04 -0.01 0.03 0.12 0.12 -0.08 0.00 10 6 -0.04 0.00 -0.01 0.00 0.05 -0.15 0.00 -0.09 0.00 11 8 0.10 0.01 0.00 0.01 -0.11 -0.15 0.00 0.08 -0.01 12 17 0.02 -0.15 -0.32 0.01 0.16 0.29 0.24 -0.17 0.07 13 17 0.16 -0.16 0.30 -0.16 0.14 -0.25 -0.25 0.17 0.22 14 17 -0.21 0.30 0.08 0.17 -0.28 -0.05 0.10 0.13 -0.29 15 17 0.21 0.29 -0.08 0.17 0.28 -0.05 -0.10 0.13 0.29 16 17 -0.02 -0.15 0.32 0.01 -0.16 0.29 -0.24 -0.17 -0.06 17 17 -0.16 -0.16 -0.30 -0.16 -0.14 -0.25 0.25 0.17 -0.22 22 23 24 A A A Frequencies -- 269.0281 269.8684 382.0361 Red. masses -- 34.2302 34.4347 13.5776 Frc consts -- 1.4597 1.4776 1.1676 IR Inten -- 30.4166 14.2046 11.8179 Atom AN X Y Z X Y Z X Y Z 1 42 0.13 0.00 0.00 0.00 -0.12 0.00 0.01 0.00 -0.07 2 15 -0.26 0.22 0.01 -0.24 0.21 0.01 0.00 0.00 0.02 3 15 -0.26 -0.22 0.01 0.24 0.21 -0.01 0.00 0.00 0.02 4 6 0.07 0.00 0.00 0.00 -0.07 -0.01 -0.01 -0.49 0.21 5 8 -0.04 0.00 -0.01 0.00 0.04 0.00 -0.01 0.19 0.24 6 6 0.08 -0.01 0.00 0.02 -0.06 0.00 0.02 0.00 -0.31 7 8 0.00 0.07 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.14 8 6 0.08 0.01 0.00 -0.02 -0.06 0.00 0.02 0.00 -0.31 9 8 0.00 -0.07 0.00 0.05 -0.01 0.00 -0.01 0.00 0.14 10 6 0.07 0.00 0.00 0.00 -0.07 0.01 -0.01 0.49 0.21 11 8 -0.04 0.00 -0.01 0.00 0.04 0.00 -0.01 -0.19 0.24 12 17 0.05 -0.05 -0.34 -0.04 0.04 0.35 -0.01 -0.02 -0.04 13 17 -0.22 0.25 0.13 0.18 -0.25 -0.11 0.02 -0.01 0.00 14 17 0.19 -0.17 0.20 -0.19 0.22 -0.24 0.00 0.03 -0.02 15 17 0.19 0.17 0.20 0.19 0.22 0.24 0.00 -0.03 -0.02 16 17 0.05 0.05 -0.34 0.04 0.04 -0.35 -0.01 0.02 -0.04 17 17 -0.22 -0.25 0.13 -0.18 -0.25 0.11 0.02 0.01 0.00 25 26 27 A A A Frequencies -- 384.5866 408.3349 408.7031 Red. masses -- 13.2326 14.2572 18.1927 Frc consts -- 1.1531 1.4006 1.7905 IR Inten -- 0.0045 0.1399 8.5334 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.18 2 15 0.00 0.00 0.06 0.00 -0.03 0.02 0.01 -0.03 0.15 3 15 0.00 0.00 -0.06 0.00 -0.03 -0.02 0.01 0.03 0.15 4 6 0.57 0.00 0.06 -0.07 -0.06 0.46 -0.03 -0.36 -0.32 5 8 -0.23 0.00 0.02 -0.01 0.01 0.50 0.03 0.14 -0.30 6 6 -0.01 0.00 0.29 0.10 0.08 -0.02 0.03 0.21 0.08 7 8 0.01 0.01 -0.14 0.08 0.10 0.02 0.17 0.11 -0.01 8 6 0.01 0.00 -0.29 -0.10 0.08 0.02 0.03 -0.21 0.08 9 8 -0.01 0.01 0.14 -0.08 0.10 -0.02 0.17 -0.11 -0.01 10 6 -0.57 0.00 -0.06 0.07 -0.06 -0.46 -0.03 0.36 -0.32 11 8 0.23 0.00 -0.02 0.01 0.01 -0.50 0.03 -0.14 -0.30 12 17 0.03 0.04 0.07 0.00 0.00 0.01 -0.04 -0.06 -0.11 13 17 -0.03 0.01 0.01 -0.01 0.01 0.00 0.03 -0.01 -0.01 14 17 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 0.04 -0.03 15 17 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 -0.04 -0.03 16 17 -0.03 0.04 -0.07 0.00 0.00 -0.01 -0.04 0.06 -0.11 17 17 0.03 0.01 -0.01 0.01 0.01 0.00 0.03 0.01 -0.01 28 29 30 A A A Frequencies -- 412.6548 422.3738 424.5411 Red. masses -- 16.4660 25.4012 18.5235 Frc consts -- 1.6520 2.6699 1.9670 IR Inten -- 59.4641 2.5276 52.0959 Atom AN X Y Z X Y Z X Y Z 1 42 -0.11 0.00 -0.08 0.04 0.00 0.00 0.00 0.15 0.00 2 15 0.06 -0.09 -0.07 0.13 0.42 0.02 0.21 0.00 -0.01 3 15 0.06 0.09 -0.07 0.13 -0.42 0.02 -0.21 0.00 0.01 4 6 -0.10 0.14 0.12 0.05 0.02 0.01 0.01 0.14 0.14 5 8 0.02 -0.05 0.12 -0.02 -0.01 0.00 -0.01 -0.05 0.14 6 6 0.07 0.46 -0.02 -0.28 0.27 -0.02 -0.36 -0.22 -0.03 7 8 0.35 0.23 0.03 0.13 -0.08 0.01 -0.25 -0.34 -0.02 8 6 0.07 -0.46 -0.02 -0.28 -0.27 -0.02 0.36 -0.22 0.03 9 8 0.35 -0.23 0.03 0.13 0.08 0.01 0.25 -0.34 0.02 10 6 -0.10 -0.14 0.12 0.05 -0.02 0.01 -0.01 0.14 -0.14 11 8 0.02 0.05 0.12 -0.02 0.01 0.00 0.01 -0.05 -0.14 12 17 0.00 -0.01 -0.01 0.03 0.06 0.09 0.03 0.03 0.05 13 17 -0.07 0.02 0.03 -0.15 0.06 0.05 0.15 -0.04 -0.05 14 17 0.00 -0.08 0.05 -0.02 0.24 -0.15 0.01 0.02 -0.01 15 17 0.00 0.08 0.05 -0.02 -0.24 -0.15 -0.01 0.02 0.01 16 17 0.00 0.01 -0.01 0.03 -0.06 0.09 -0.03 0.03 -0.05 17 17 -0.07 -0.02 0.03 -0.15 -0.06 0.05 -0.15 -0.04 0.05 31 32 33 A A A Frequencies -- 443.4309 449.7830 457.3327 Red. masses -- 27.2288 29.1897 27.6023 Frc consts -- 3.1545 3.4793 3.4014 IR Inten -- 335.1574 2.1248 86.5021 Atom AN X Y Z X Y Z X Y Z 1 42 0.04 0.00 0.02 0.00 0.00 0.00 0.00 -0.08 0.00 2 15 0.45 -0.20 -0.04 0.04 0.06 0.54 0.36 0.35 -0.06 3 15 0.45 0.20 -0.04 -0.04 0.06 -0.54 -0.36 0.35 0.06 4 6 0.10 -0.07 -0.02 -0.20 -0.02 -0.04 0.02 -0.19 -0.04 5 8 -0.03 0.02 -0.03 0.06 0.01 -0.03 -0.01 0.07 -0.03 6 6 -0.25 -0.07 0.01 0.00 0.00 -0.16 0.17 0.10 0.04 7 8 -0.12 -0.20 -0.02 -0.01 -0.01 0.07 0.14 0.17 0.00 8 6 -0.25 0.07 0.01 0.00 0.00 0.16 -0.17 0.10 -0.04 9 8 -0.12 0.20 -0.02 0.01 -0.01 -0.07 -0.14 0.17 0.00 10 6 0.10 0.07 -0.02 0.20 -0.02 0.04 -0.02 -0.19 0.04 11 8 -0.03 -0.02 -0.03 -0.06 0.01 0.03 0.01 0.07 0.03 12 17 -0.07 -0.08 -0.11 0.07 0.10 0.24 0.00 -0.04 -0.05 13 17 -0.26 0.06 0.08 -0.06 0.02 0.05 0.24 -0.09 -0.08 14 17 -0.02 -0.10 0.06 0.02 -0.17 0.14 0.03 -0.15 0.08 15 17 -0.02 0.10 0.06 -0.02 -0.17 -0.14 -0.03 -0.15 -0.08 16 17 -0.07 0.08 -0.11 -0.07 0.10 -0.24 0.00 -0.04 0.05 17 17 -0.26 -0.06 0.08 0.06 0.02 -0.05 -0.24 -0.09 0.08 34 35 36 A A A Frequencies -- 466.3860 477.0973 483.0922 Red. masses -- 24.5740 15.2116 27.7459 Frc consts -- 3.1493 2.0400 3.8151 IR Inten -- 177.9574 87.7212 250.4415 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.00 -0.08 -0.08 0.00 -0.02 0.00 0.03 0.00 2 15 0.02 -0.06 0.46 0.17 0.13 0.05 -0.31 0.42 -0.02 3 15 0.02 0.06 0.46 0.17 -0.13 0.05 0.31 0.42 0.02 4 6 0.05 0.36 0.11 -0.31 0.03 0.00 0.01 0.06 0.08 5 8 -0.03 -0.11 0.10 0.11 -0.01 0.02 -0.01 -0.02 0.11 6 6 -0.07 0.04 -0.14 0.46 -0.28 0.02 -0.15 -0.13 -0.01 7 8 0.00 -0.05 0.04 -0.07 0.20 0.00 -0.16 -0.19 -0.01 8 6 -0.07 -0.04 -0.14 0.46 0.28 0.02 0.15 -0.13 0.01 9 8 0.00 0.05 0.04 -0.07 -0.20 0.00 0.16 -0.19 0.01 10 6 0.05 -0.36 0.11 -0.31 -0.03 0.00 -0.01 0.06 -0.08 11 8 -0.03 0.11 0.10 0.11 0.01 0.02 0.01 -0.02 -0.11 12 17 -0.06 -0.10 -0.21 -0.02 0.00 -0.02 -0.07 -0.11 -0.15 13 17 0.06 -0.02 -0.05 -0.07 0.03 0.02 -0.12 0.00 0.03 14 17 -0.01 0.09 -0.09 -0.02 0.04 -0.03 -0.01 -0.19 0.11 15 17 -0.01 -0.09 -0.09 -0.02 -0.04 -0.03 0.01 -0.19 -0.11 16 17 -0.06 0.10 -0.21 -0.02 0.00 -0.02 0.07 -0.11 0.15 17 17 0.06 0.02 -0.05 -0.07 -0.03 0.02 0.12 0.00 -0.03 37 38 39 A A A Frequencies -- 512.0817 529.0242 567.0683 Red. masses -- 12.3709 12.3843 15.0388 Frc consts -- 1.9113 2.0421 2.8493 IR Inten -- 0.0437 0.0406 114.4118 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 0.01 0.00 -0.17 2 15 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 0.00 0.08 3 15 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.08 4 6 -0.33 -0.02 -0.02 -0.02 0.39 0.02 -0.02 -0.23 0.07 5 8 0.09 0.01 0.01 0.01 -0.13 0.00 0.00 0.05 0.09 6 6 -0.06 0.00 0.59 0.41 -0.36 0.05 -0.05 0.00 0.61 7 8 0.01 -0.01 -0.18 -0.12 0.12 -0.01 0.01 0.00 -0.18 8 6 0.06 0.00 -0.59 -0.41 -0.36 -0.05 -0.05 0.00 0.61 9 8 -0.01 -0.01 0.18 0.12 0.12 0.01 0.01 0.00 -0.18 10 6 0.33 -0.02 0.02 0.02 0.39 -0.02 -0.02 0.23 0.07 11 8 -0.09 0.01 -0.01 -0.01 -0.13 0.00 0.00 -0.05 0.09 12 17 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 14 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 15 17 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 16 17 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 17 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 586.3141 600.0374 1938.0647 Red. masses -- 14.5715 14.5777 13.4064 Frc consts -- 2.9513 3.0924 29.6686 IR Inten -- 109.2620 113.3931 1604.7148 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 -0.01 0.00 -0.16 0.00 0.00 0.00 0.00 2 15 0.04 0.05 0.00 0.03 0.03 0.00 0.00 0.00 0.00 3 15 0.04 -0.05 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 4 6 0.63 -0.01 0.04 -0.01 0.53 0.02 -0.03 -0.02 0.56 5 8 -0.19 0.00 -0.01 0.00 -0.15 -0.01 0.02 0.02 -0.41 6 6 0.19 -0.09 0.02 -0.26 0.31 -0.01 -0.06 -0.07 -0.01 7 8 0.00 0.09 0.00 0.13 -0.02 0.01 0.04 0.05 0.00 8 6 0.19 0.09 0.02 0.26 0.31 0.01 -0.06 0.07 -0.01 9 8 0.00 -0.09 0.00 -0.13 -0.02 -0.01 0.04 -0.05 0.00 10 6 0.63 0.01 0.04 0.01 0.53 -0.02 -0.03 0.02 0.56 11 8 -0.19 0.00 -0.01 0.00 -0.15 0.01 0.02 -0.02 -0.41 12 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1941.4877 1952.3370 2019.1104 Red. masses -- 13.3577 13.3433 13.2981 Frc consts -- 29.6655 29.9656 31.9418 IR Inten -- 813.4611 588.4489 544.5653 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 -0.01 0.00 0.09 0.02 0.02 -0.35 0.03 0.02 -0.46 5 8 0.00 0.00 -0.07 -0.01 -0.01 0.25 -0.02 -0.01 0.32 6 6 0.37 0.43 0.03 -0.30 -0.34 -0.03 0.23 0.26 0.02 7 8 -0.27 -0.30 -0.02 0.22 0.25 0.02 -0.16 -0.18 -0.01 8 6 0.37 -0.43 0.03 0.30 -0.34 0.03 -0.23 0.26 -0.02 9 8 -0.27 0.30 -0.02 -0.22 0.25 -0.02 0.16 -0.18 0.01 10 6 -0.01 0.00 0.09 -0.02 0.02 0.35 -0.03 0.02 0.46 11 8 0.00 0.00 -0.07 0.01 -0.01 -0.25 0.02 -0.01 -0.32 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 15 and mass 30.97376 Atom 3 has atomic number 15 and mass 30.97376 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 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 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 -- 7413.896469774.73523********** X 1.00000 0.00000 -0.00028 Y 0.00000 1.00000 0.00000 Z 0.00028 0.00000 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) 0.01168 0.00886 0.00758 Rotational constants (GHZ): 0.24343 0.18463 0.15786 Zero-point vibrational energy 114418.5 (Joules/Mol) 27.34669 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.88 29.18 66.01 72.52 89.97 (Kelvin) 101.57 114.41 122.65 124.39 133.93 141.49 160.14 167.19 174.83 201.00 230.71 239.53 283.26 284.52 293.07 297.22 387.07 388.28 549.66 553.33 587.50 588.03 593.72 607.70 610.82 638.00 647.14 658.00 671.02 686.44 695.06 736.77 761.15 815.88 843.57 863.32 2788.44 2793.36 2808.97 2905.05 Zero-point correction= 0.043580 (Hartree/Particle) Thermal correction to Energy= 0.067035 Thermal correction to Enthalpy= 0.067979 Thermal correction to Gibbs Free Energy= -0.014396 Sum of electronic and zero-point Energies= -623.649332 Sum of electronic and thermal Energies= -623.625877 Sum of electronic and thermal Enthalpies= -623.624933 Sum of electronic and thermal Free Energies= -623.707308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.065 73.773 173.372 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.070 Vibrational 40.287 67.812 93.898 Vibration 1 0.593 1.987 7.694 Vibration 2 0.593 1.986 6.607 Vibration 3 0.595 1.979 4.987 Vibration 4 0.595 1.977 4.801 Vibration 5 0.597 1.972 4.376 Vibration 6 0.598 1.968 4.137 Vibration 7 0.600 1.963 3.903 Vibration 8 0.601 1.959 3.766 Vibration 9 0.601 1.959 3.739 Vibration 10 0.602 1.954 3.594 Vibration 11 0.604 1.950 3.487 Vibration 12 0.607 1.940 3.246 Vibration 13 0.608 1.936 3.163 Vibration 14 0.609 1.931 3.076 Vibration 15 0.615 1.914 2.808 Vibration 16 0.622 1.891 2.546 Vibration 17 0.624 1.884 2.475 Vibration 18 0.636 1.844 2.162 Vibration 19 0.637 1.843 2.154 Vibration 20 0.639 1.835 2.099 Vibration 21 0.641 1.831 2.074 Vibration 22 0.673 1.730 1.602 Vibration 23 0.674 1.729 1.597 Vibration 24 0.752 1.508 1.031 Vibration 25 0.754 1.503 1.021 Vibration 26 0.773 1.452 0.933 Vibration 27 0.773 1.451 0.931 Vibration 28 0.776 1.443 0.917 Vibration 29 0.785 1.422 0.884 Vibration 30 0.787 1.417 0.877 Vibration 31 0.803 1.375 0.816 Vibration 32 0.809 1.361 0.796 Vibration 33 0.815 1.345 0.774 Vibration 34 0.824 1.325 0.748 Vibration 35 0.834 1.301 0.718 Vibration 36 0.839 1.288 0.702 Vibration 37 0.867 1.223 0.629 Vibration 38 0.884 1.186 0.589 Vibration 39 0.923 1.102 0.510 Vibration 40 0.943 1.061 0.474 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.418453D+07 6.621647 15.246906 Total V=0 0.464393D+27 26.666886 61.402774 Vib (Bot) 0.977484D-09 -9.009890 -20.746039 Vib (Bot) 1 0.176596D+02 1.246980 2.871277 Vib (Bot) 2 0.102148D+02 1.009228 2.323834 Vib (Bot) 3 0.450728D+01 0.653914 1.505693 Vib (Bot) 4 0.410103D+01 0.612893 1.411238 Vib (Bot) 5 0.330137D+01 0.518694 1.194337 Vib (Bot) 6 0.292138D+01 0.465588 1.072057 Vib (Bot) 7 0.259007D+01 0.413312 0.951685 Vib (Bot) 8 0.241394D+01 0.382727 0.881261 Vib (Bot) 9 0.237965D+01 0.376513 0.866953 Vib (Bot) 10 0.220764D+01 0.343928 0.791923 Vib (Bot) 11 0.208757D+01 0.319640 0.735999 Vib (Bot) 12 0.183962D+01 0.264727 0.609558 Vib (Bot) 13 0.176010D+01 0.245536 0.565368 Vib (Bot) 14 0.168118D+01 0.225614 0.519495 Vib (Bot) 15 0.145565D+01 0.163056 0.375451 Vib (Bot) 16 0.126064D+01 0.100591 0.231619 Vib (Bot) 17 0.121185D+01 0.083451 0.192152 Vib (Bot) 18 0.101401D+01 0.006044 0.013916 Vib (Bot) 19 0.100918D+01 0.003967 0.009135 Vib (Bot) 20 0.977491D+00 -0.009887 -0.022766 Vib (Bot) 21 0.962782D+00 -0.016472 -0.037928 Vib (Bot) 22 0.718725D+00 -0.143438 -0.330277 Vib (Bot) 23 0.716180D+00 -0.144978 -0.333823 Vib (Bot) 24 0.472594D+00 -0.325512 -0.749519 Vib (Bot) 25 0.468616D+00 -0.329182 -0.757971 Vib (Bot) 26 0.433816D+00 -0.362694 -0.835134 Vib (Bot) 27 0.433307D+00 -0.363205 -0.836310 Vib (Bot) 28 0.427888D+00 -0.368670 -0.848893 Vib (Bot) 29 0.414965D+00 -0.381989 -0.879561 Vib (Bot) 30 0.412159D+00 -0.384936 -0.886347 Vib (Bot) 31 0.388783D+00 -0.410293 -0.944735 Vib (Bot) 32 0.381334D+00 -0.418695 -0.964080 Vib (Bot) 33 0.372733D+00 -0.428603 -0.986894 Vib (Bot) 34 0.362761D+00 -0.440379 -1.014010 Vib (Bot) 35 0.351422D+00 -0.454171 -1.045768 Vib (Bot) 36 0.345281D+00 -0.461827 -1.063397 Vib (Bot) 37 0.317494D+00 -0.498265 -1.147298 Vib (Bot) 38 0.302584D+00 -0.519154 -1.195396 Vib (Bot) 39 0.272191D+00 -0.565126 -1.301252 Vib (Bot) 40 0.258253D+00 -0.587954 -1.353815 Vib (Bot) 41 0.248841D+00 -0.604078 -1.390940 Vib (V=0) 0.108480D+12 11.035349 25.409829 Vib (V=0) 1 0.181666D+02 1.259275 2.899587 Vib (V=0) 2 0.107270D+02 1.030478 2.372763 Vib (V=0) 3 0.503493D+01 0.701993 1.616399 Vib (V=0) 4 0.463140D+01 0.665712 1.532859 Vib (V=0) 5 0.383902D+01 0.584220 1.345216 Vib (V=0) 6 0.346386D+01 0.539560 1.242384 Vib (V=0) 7 0.313789D+01 0.496638 1.143551 Vib (V=0) 8 0.296518D+01 0.472051 1.086938 Vib (V=0) 9 0.293161D+01 0.467106 1.075552 Vib (V=0) 10 0.276355D+01 0.441468 1.016517 Vib (V=0) 11 0.264661D+01 0.422690 0.973280 Vib (V=0) 12 0.240636D+01 0.381360 0.878113 Vib (V=0) 13 0.232974D+01 0.367307 0.845755 Vib (V=0) 14 0.225396D+01 0.352946 0.812687 Vib (V=0) 15 0.203913D+01 0.309444 0.712521 Vib (V=0) 16 0.185618D+01 0.268619 0.618518 Vib (V=0) 17 0.181095D+01 0.257907 0.593852 Vib (V=0) 18 0.163059D+01 0.212344 0.488939 Vib (V=0) 19 0.162625D+01 0.211187 0.486276 Vib (V=0) 20 0.159795D+01 0.203562 0.468720 Vib (V=0) 21 0.158487D+01 0.199994 0.460504 Vib (V=0) 22 0.137554D+01 0.138472 0.318844 Vib (V=0) 23 0.137345D+01 0.137813 0.317326 Vib (V=0) 24 0.118800D+01 0.074817 0.172272 Vib (V=0) 25 0.118527D+01 0.073819 0.169975 Vib (V=0) 26 0.116196D+01 0.065193 0.150112 Vib (V=0) 27 0.116163D+01 0.065068 0.149824 Vib (V=0) 28 0.115809D+01 0.063744 0.146776 Vib (V=0) 29 0.114977D+01 0.060609 0.139559 Vib (V=0) 30 0.114798D+01 0.059933 0.138002 Vib (V=0) 31 0.113337D+01 0.054370 0.125192 Vib (V=0) 32 0.112882D+01 0.052625 0.121173 Vib (V=0) 33 0.112364D+01 0.050628 0.116575 Vib (V=0) 34 0.111773D+01 0.048339 0.111304 Vib (V=0) 35 0.111114D+01 0.045770 0.105390 Vib (V=0) 36 0.110763D+01 0.044396 0.102226 Vib (V=0) 37 0.109229D+01 0.038336 0.088272 Vib (V=0) 38 0.108443D+01 0.035201 0.081053 Vib (V=0) 39 0.106929D+01 0.029094 0.066992 Vib (V=0) 40 0.106276D+01 0.026434 0.060866 Vib (V=0) 41 0.105850D+01 0.024691 0.056853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.103036D+08 7.012990 16.148007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000002603 0.000125631 -0.000001801 2 15 -0.000065772 0.000081011 -0.000010772 3 15 0.000066270 0.000079906 0.000012286 4 6 -0.000001814 0.000016162 -0.000145540 5 8 -0.000001338 -0.000010116 0.000139585 6 6 0.000054396 -0.000088428 0.000012305 7 8 -0.000033499 0.000018374 -0.000011408 8 6 -0.000058425 -0.000091180 -0.000011500 9 8 0.000035770 0.000019497 0.000010943 10 6 0.000009450 0.000019173 0.000147462 11 8 -0.000001903 -0.000011787 -0.000141123 12 17 -0.000039120 -0.000020908 0.000016253 13 17 0.000008362 -0.000045626 -0.000021673 14 17 -0.000031943 -0.000012159 -0.000008523 15 17 0.000030971 -0.000012248 0.000007514 16 17 0.000039469 -0.000021161 -0.000016499 17 17 -0.000008272 -0.000046141 0.000022492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147462 RMS 0.000055909 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 --- 0.00016 0.00050 0.00168 0.00253 0.00283 Eigenvalues --- 0.00392 0.00437 0.00510 0.00568 0.00642 Eigenvalues --- 0.00667 0.01567 0.01727 0.01908 0.02184 Eigenvalues --- 0.03160 0.03396 0.04655 0.04922 0.04960 Eigenvalues --- 0.05285 0.07514 0.07516 0.08953 0.09150 Eigenvalues --- 0.09366 0.09492 0.11191 0.11632 0.11902 Eigenvalues --- 0.12372 0.13174 0.22606 0.23952 0.24409 Eigenvalues --- 0.24774 0.24935 0.27657 0.44698 0.47031 Eigenvalues --- 0.48220 1.94280 1.94485 1.96445 2.09484 Angle between quadratic step and forces= 76.22 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000008 -0.000005 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 0.00000 0.00000 0.00003 0.00003 0.00002 Y1 1.90537 0.00013 0.00000 0.00044 0.00045 1.90583 Z1 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 X2 3.42975 -0.00007 0.00000 -0.00028 -0.00028 3.42947 Y2 -1.27728 0.00008 0.00000 0.00038 0.00039 -1.27689 Z2 0.05507 -0.00001 0.00000 0.00025 0.00024 0.05531 X3 -3.42986 0.00007 0.00000 0.00038 0.00037 -3.42948 Y3 -1.27719 0.00008 0.00000 0.00034 0.00034 -1.27684 Z3 -0.05506 0.00001 0.00000 0.00008 0.00008 -0.05498 X4 0.22191 0.00000 0.00000 -0.00031 -0.00032 0.22160 Y4 1.94968 0.00002 0.00000 0.00043 0.00044 1.95013 Z4 -3.87629 -0.00015 0.00000 -0.00016 -0.00016 -3.87645 X5 0.34447 0.00000 0.00000 -0.00004 -0.00006 0.34442 Y5 2.03799 -0.00001 0.00000 0.00031 0.00032 2.03831 Z5 -6.09118 0.00014 0.00000 0.00001 0.00000 -6.09118 X6 2.62366 0.00005 0.00000 0.00055 0.00055 2.62420 Y6 4.67426 -0.00009 0.00000 -0.00023 -0.00022 4.67403 Z6 0.17698 0.00001 0.00000 -0.00100 -0.00101 0.17596 X7 4.09162 -0.00003 0.00000 0.00001 0.00001 4.09163 Y7 6.33917 0.00002 0.00000 0.00032 0.00032 6.33949 Z7 0.29893 -0.00001 0.00000 -0.00223 -0.00224 0.29669 X8 -2.62340 -0.00006 0.00000 -0.00070 -0.00070 -2.62410 Y8 4.67451 -0.00009 0.00000 -0.00046 -0.00046 4.67406 Z8 -0.17713 -0.00001 0.00000 0.00049 0.00049 -0.17664 X9 -4.09128 0.00004 0.00000 -0.00022 -0.00022 -4.09150 Y9 6.33950 0.00002 0.00000 0.00002 0.00002 6.33953 Z9 -0.29909 0.00001 0.00000 0.00144 0.00144 -0.29764 X10 -0.22202 0.00001 0.00000 0.00046 0.00047 -0.22155 Y10 1.94986 0.00002 0.00000 0.00092 0.00092 1.95078 Z10 3.87618 0.00015 0.00000 0.00006 0.00006 3.87624 X11 -0.34454 0.00000 0.00000 0.00016 0.00017 -0.34437 Y11 2.03836 -0.00001 0.00000 0.00097 0.00098 2.03934 Z11 6.09107 -0.00014 0.00000 -0.00011 -0.00012 6.09095 X12 -4.48338 -0.00004 0.00000 -0.00042 -0.00043 -4.48381 Y12 -2.97264 -0.00002 0.00000 -0.00063 -0.00062 -2.97326 Z12 -3.51652 0.00002 0.00000 0.00061 0.00062 -3.51591 X13 -7.00374 0.00001 0.00000 -0.00024 -0.00024 -7.00397 Y13 -0.01690 -0.00005 0.00000 -0.00115 -0.00114 -0.01804 Z13 1.23291 -0.00002 0.00000 -0.00053 -0.00052 1.23239 X14 -2.99149 -0.00003 0.00000 -0.00007 -0.00007 -2.99156 Y14 -4.51748 -0.00001 0.00000 0.00010 0.00011 -4.51737 Z14 2.25518 -0.00001 0.00000 -0.00006 -0.00006 2.25512 X15 2.99055 0.00003 0.00000 0.00089 0.00088 2.99143 Y15 -4.51914 -0.00001 0.00000 0.00124 0.00125 -4.51789 Z15 -2.25277 0.00001 0.00000 -0.00132 -0.00133 -2.25410 X16 4.48514 0.00004 0.00000 -0.00126 -0.00125 4.48389 Y16 -2.97037 -0.00002 0.00000 -0.00225 -0.00224 -2.97261 Z16 3.51712 -0.00002 0.00000 -0.00056 -0.00057 3.51655 X17 7.00286 -0.00001 0.00000 0.00108 0.00108 7.00394 Y17 -0.01753 -0.00005 0.00000 -0.00088 -0.00087 -0.01840 Z17 -1.23558 0.00002 0.00000 0.00316 0.00314 -1.23244 Item Value Threshold Converged? 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 33 minutes 50.8 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 7 14:43:21 2011.