Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47512/Gau-25002.inp -scrdir=/home/scan-user-1/run/47512/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 25003. 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 28-Oct-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.212189.cx1b/rwf ------------------------------------------------------------------ # freq rb3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 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=3,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1/1,2,3; 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 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 1.04189 -0.00002 C -1.38372 2.50022 0.07349 O -2.15982 3.38196 0.12317 C 1.38373 2.50023 -0.07358 O 2.16011 3.38171 -0.12327 C -0.09284 1.07218 -2.05547 O -0.14394 1.13185 -3.22595 C 0.09288 1.07224 2.05543 O 0.14384 1.13209 3.22591 P 1.83925 -0.66899 -0.0276 P -1.83927 -0.66895 0.02763 Cl 3.83017 0.01878 0.73411 Cl 1.60195 -2.50502 1.23343 Cl 2.48742 -1.59558 -1.95679 Cl -1.60199 -2.50503 -1.23335 Cl -2.48745 -1.59549 1.95684 Cl -3.8302 0.0188 -0.73411 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 1.041890 -0.000015 2 6 0 -1.383724 2.500224 0.073491 3 8 0 -2.159819 3.381961 0.123172 4 6 0 1.383732 2.500226 -0.073583 5 8 0 2.160114 3.381710 -0.123272 6 6 0 -0.092838 1.072181 -2.055468 7 8 0 -0.143944 1.131850 -3.225948 8 6 0 0.092882 1.072241 2.055434 9 8 0 0.143836 1.132090 3.225911 10 15 0 1.839245 -0.668989 -0.027605 11 15 0 -1.839273 -0.668953 0.027627 12 17 0 3.830173 0.018777 0.734111 13 17 0 1.601954 -2.505024 1.233432 14 17 0 2.487422 -1.595584 -1.956795 15 17 0 -1.601989 -2.505029 -1.233351 16 17 0 -2.487455 -1.595487 1.956844 17 17 0 -3.830197 0.018796 -0.734114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011677 0.000000 3 O 3.186839 1.175692 0.000000 4 C 2.011681 2.771361 3.656901 0.000000 5 O 3.186852 3.657119 4.326957 1.175692 0.000000 6 C 2.057771 2.870219 3.788662 2.854372 3.760731 7 O 3.230396 3.780979 4.510361 3.760805 4.471818 8 C 2.057770 2.854400 3.760732 2.870217 3.788647 9 O 3.230391 3.760716 4.471660 3.780978 4.510342 10 P 2.512106 4.521246 5.694334 3.202113 4.064513 11 P 2.512108 3.202079 4.064699 4.521249 5.694359 12 Cl 4.031860 5.811946 6.896684 3.577014 3.851430 13 Cl 4.082675 5.942411 7.073910 5.177686 6.066780 14 Cl 4.119770 5.990282 7.120328 4.641150 5.314357 15 Cl 4.082662 5.177648 6.066958 5.942404 7.073852 16 Cl 4.119770 4.641130 5.314572 5.990290 7.120341 17 Cl 4.031881 3.577002 3.851750 5.811958 6.896821 6 7 8 9 10 6 C 0.000000 7 O 1.173114 0.000000 8 C 4.115094 5.287025 0.000000 9 O 5.287019 6.458274 1.173114 0.000000 10 P 3.298006 4.171985 3.228113 4.087012 0.000000 11 P 3.228136 4.086904 3.298026 4.171990 3.678933 12 Cl 4.927618 5.719668 4.101588 4.586678 2.239871 13 Cl 5.146414 6.013409 3.968603 4.395984 2.239989 14 Cl 3.712742 3.996716 5.380436 6.308173 2.236177 15 Cl 3.968607 4.395819 5.146412 6.013449 4.082519 16 Cl 5.380454 6.308069 3.712766 3.996736 4.849409 17 Cl 4.101639 4.586566 4.927664 5.719630 5.754544 11 12 13 14 15 11 P 0.000000 12 Cl 5.754537 0.000000 13 Cl 4.082544 3.403506 0.000000 14 Cl 4.849419 3.413226 3.433466 0.000000 15 Cl 2.239988 6.304672 4.043547 4.251323 0.000000 16 Cl 2.236176 6.634255 4.251335 6.329769 3.433462 17 Cl 2.239872 7.799804 6.304694 6.634266 3.403504 16 17 16 Cl 0.000000 17 Cl 3.413227 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 1.041890 -0.000015 2 6 0 -1.383724 2.500224 0.073491 3 8 0 -2.159819 3.381961 0.123172 4 6 0 1.383732 2.500226 -0.073583 5 8 0 2.160114 3.381710 -0.123272 6 6 0 -0.092838 1.072181 -2.055468 7 8 0 -0.143944 1.131850 -3.225948 8 6 0 0.092882 1.072241 2.055434 9 8 0 0.143836 1.132090 3.225911 10 15 0 1.839245 -0.668989 -0.027605 11 15 0 -1.839273 -0.668953 0.027627 12 17 0 3.830173 0.018777 0.734111 13 17 0 1.601954 -2.505024 1.233432 14 17 0 2.487422 -1.595584 -1.956795 15 17 0 -1.601989 -2.505029 -1.233351 16 17 0 -2.487455 -1.595487 1.956844 17 17 0 -3.830197 0.018796 -0.734114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315910 0.1748292 0.1495557 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5889500024 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= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) 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=85558238. 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.577069062 A.U. after 18 cycles Convg = 0.3158D-09 -V/T = 2.2190 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 158 NOA= 61 NOB= 61 NVA= 97 NVB= 97 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. 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=83780313. 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= 1.10D-14 1.85D-09 XBig12= 5.33D+02 1.06D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.10D-14 1.85D-09 XBig12= 1.24D+02 3.04D+00. 51 vectors produced by pass 2 Test12= 1.10D-14 1.85D-09 XBig12= 1.96D+00 2.20D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 1.81D-02 2.55D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 7.95D-05 2.05D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 1.40D-07 6.15D-05. 30 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 2.70D-10 3.65D-06. 5 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 4.08D-13 1.49D-07. 3 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 5.51D-16 6.00D-09. Inverted reduced A of dimension 344 with in-core refinement. Isotropic polarizability for W= 0.000000 231.56 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28270 -19.28270 -19.27748 -19.27747 -10.37013 Alpha occ. eigenvalues -- -10.37013 -10.36916 -10.36916 -2.52824 -1.55594 Alpha occ. eigenvalues -- -1.55554 -1.55323 -1.20003 -1.19933 -1.19424 Alpha occ. eigenvalues -- -1.19365 -0.90609 -0.90423 -0.85187 -0.85162 Alpha occ. eigenvalues -- -0.85124 -0.85031 -0.67657 -0.66749 -0.62027 Alpha occ. eigenvalues -- -0.60258 -0.59876 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50985 -0.50941 -0.50317 -0.50113 -0.49653 Alpha occ. eigenvalues -- -0.49413 -0.49193 -0.48892 -0.48684 -0.47133 Alpha occ. eigenvalues -- -0.47044 -0.46492 -0.46215 -0.44286 -0.43836 Alpha occ. eigenvalues -- -0.43805 -0.37994 -0.37941 -0.37616 -0.37530 Alpha occ. eigenvalues -- -0.36163 -0.36008 -0.35822 -0.35711 -0.35562 Alpha occ. eigenvalues -- -0.35407 -0.35318 -0.35108 -0.29475 -0.29378 Alpha occ. eigenvalues -- -0.29328 Alpha virt. eigenvalues -- -0.17453 -0.17293 -0.13719 -0.13180 -0.12985 Alpha virt. eigenvalues -- -0.12586 -0.09877 -0.09820 -0.06684 -0.06489 Alpha virt. eigenvalues -- -0.05928 -0.04779 -0.03324 -0.03177 -0.00788 Alpha virt. eigenvalues -- 0.00263 0.01557 0.01886 0.02850 0.05624 Alpha virt. eigenvalues -- 0.17516 0.20345 0.21446 0.21960 0.24204 Alpha virt. eigenvalues -- 0.24404 0.27054 0.28819 0.29069 0.30740 Alpha virt. eigenvalues -- 0.32223 0.32898 0.35727 0.36751 0.39024 Alpha virt. eigenvalues -- 0.42557 0.42710 0.45908 0.47491 0.47597 Alpha virt. eigenvalues -- 0.47948 0.49177 0.51390 0.52580 0.52704 Alpha virt. eigenvalues -- 0.56683 0.57109 0.57421 0.62478 0.62887 Alpha virt. eigenvalues -- 0.63722 0.63840 0.64837 0.65359 0.65614 Alpha virt. eigenvalues -- 0.66644 0.67144 0.67700 0.68713 0.69230 Alpha virt. eigenvalues -- 0.70531 0.71541 0.71657 0.72248 0.72542 Alpha virt. eigenvalues -- 0.73408 0.75689 0.76862 0.77001 0.78502 Alpha virt. eigenvalues -- 0.79527 0.79867 0.79917 0.82091 0.82647 Alpha virt. eigenvalues -- 0.83184 0.86258 0.89171 0.89977 0.91632 Alpha virt. eigenvalues -- 0.93955 1.19150 1.19847 1.23385 1.63279 Alpha virt. eigenvalues -- 1.74872 1.76747 1.77349 5.93716 6.26055 Alpha virt. eigenvalues -- 6.32528 6.39868 6.85377 7.78883 12.49556 Alpha virt. eigenvalues -- 15.32073 17.57186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.166360 -0.017542 0.007017 -0.017537 0.007020 -0.033382 2 C -0.017542 5.433078 0.585565 -0.018694 -0.000443 -0.009888 3 O 0.007017 0.585565 7.494602 -0.000443 0.000067 -0.000036 4 C -0.017537 -0.018694 -0.000443 5.433073 0.585565 -0.010913 5 O 0.007020 -0.000443 0.000067 0.585565 7.494598 -0.000421 6 C -0.033382 -0.009888 -0.000036 -0.010913 -0.000421 5.385355 7 O 0.009000 0.000003 0.000035 -0.000196 0.000048 0.593965 8 C -0.033382 -0.010917 -0.000420 -0.009885 -0.000036 -0.009495 9 O 0.008999 -0.000196 0.000048 0.000003 0.000035 0.000014 10 P -0.015663 -0.007436 0.000025 0.001737 -0.001248 0.009733 11 P -0.015671 0.001737 -0.001247 -0.007436 0.000025 0.007049 12 Cl -0.042605 0.000173 0.000000 -0.000304 0.000051 -0.000225 13 Cl -0.044220 0.000126 0.000000 0.000084 0.000000 -0.000043 14 Cl -0.041270 0.000115 0.000000 0.000246 0.000003 -0.000993 15 Cl -0.044220 0.000084 0.000000 0.000126 0.000000 -0.000837 16 Cl -0.041269 0.000246 0.000003 0.000115 0.000000 -0.000044 17 Cl -0.042606 -0.000301 0.000050 0.000173 0.000000 -0.001121 7 8 9 10 11 12 1 Mo 0.009000 -0.033382 0.008999 -0.015663 -0.015671 -0.042605 2 C 0.000003 -0.010917 -0.000196 -0.007436 0.001737 0.000173 3 O 0.000035 -0.000420 0.000048 0.000025 -0.001247 0.000000 4 C -0.000196 -0.009885 0.000003 0.001737 -0.007436 -0.000304 5 O 0.000048 -0.000036 0.000035 -0.001248 0.000025 0.000051 6 C 0.593965 -0.009495 0.000014 0.009733 0.007049 -0.000225 7 O 7.481948 0.000014 0.000000 -0.001111 -0.001115 0.000001 8 C 0.000014 5.385358 0.593966 0.007048 0.009733 -0.001120 9 O 0.000000 0.593966 7.481948 -0.001115 -0.001111 0.000070 10 P -0.001111 0.007048 -0.001115 4.220085 0.001923 0.156332 11 P -0.001115 0.009733 -0.001111 0.001923 4.220094 0.000062 12 Cl 0.000001 -0.001120 0.000070 0.156332 0.000062 7.078055 13 Cl 0.000000 -0.000836 0.000092 0.155100 -0.001870 -0.034090 14 Cl 0.000160 -0.000044 0.000000 0.159382 -0.000289 -0.033989 15 Cl 0.000092 -0.000043 0.000000 -0.001870 0.155097 0.000000 16 Cl 0.000000 -0.000994 0.000160 -0.000289 0.159380 0.000000 17 Cl 0.000070 -0.000225 0.000001 0.000062 0.156336 0.000000 13 14 15 16 17 1 Mo -0.044220 -0.041270 -0.044220 -0.041269 -0.042606 2 C 0.000126 0.000115 0.000084 0.000246 -0.000301 3 O 0.000000 0.000000 0.000000 0.000003 0.000050 4 C 0.000084 0.000246 0.000126 0.000115 0.000173 5 O 0.000000 0.000003 0.000000 0.000000 0.000000 6 C -0.000043 -0.000993 -0.000837 -0.000044 -0.001121 7 O 0.000000 0.000160 0.000092 0.000000 0.000070 8 C -0.000836 -0.000044 -0.000043 -0.000994 -0.000225 9 O 0.000092 0.000000 0.000000 0.000160 0.000001 10 P 0.155100 0.159382 -0.001870 -0.000289 0.000062 11 P -0.001870 -0.000289 0.155097 0.159380 0.156336 12 Cl -0.034090 -0.033989 0.000000 0.000000 0.000000 13 Cl 7.080183 -0.032095 -0.000089 0.000033 0.000000 14 Cl -0.032095 7.064133 0.000033 0.000000 0.000000 15 Cl -0.000089 0.000033 7.080191 -0.032095 -0.034090 16 Cl 0.000033 0.000000 -0.032095 7.064138 -0.033989 17 Cl 0.000000 0.000000 -0.034090 -0.033989 7.078045 Mulliken atomic charges: 1 1 Mo 0.190972 2 C 0.044289 3 O -0.085266 4 C 0.044287 5 O -0.085264 6 C 0.071279 7 O -0.082913 8 C 0.071277 9 O -0.082913 10 P 0.317304 11 P 0.317304 12 Cl -0.122411 13 Cl -0.122374 14 Cl -0.115392 15 Cl -0.122378 16 Cl -0.115394 17 Cl -0.122408 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.190972 2 C 0.044289 3 O -0.085266 4 C 0.044287 5 O -0.085264 6 C 0.071279 7 O -0.082913 8 C 0.071277 9 O -0.082913 10 P 0.317304 11 P 0.317304 12 Cl -0.122411 13 Cl -0.122374 14 Cl -0.115392 15 Cl -0.122378 16 Cl -0.115394 17 Cl -0.122408 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.475492 2 C 1.241051 3 O -0.834443 4 C 1.241026 5 O -0.834422 6 C 1.140992 7 O -0.735796 8 C 1.140997 9 O -0.735806 10 P 1.761803 11 P 1.761805 12 Cl -0.451774 13 Cl -0.435116 14 Cl -0.448964 15 Cl -0.435122 16 Cl -0.448974 17 Cl -0.451766 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.475492 2 C 1.241051 3 O -0.834443 4 C 1.241026 5 O -0.834422 6 C 1.140992 7 O -0.735796 8 C 1.140997 9 O -0.735806 10 P 1.761803 11 P 1.761805 12 Cl -0.451774 13 Cl -0.435116 14 Cl -0.448964 15 Cl -0.435122 16 Cl -0.448974 17 Cl -0.451766 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4657.6656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.3071 Z= -0.0001 Tot= 1.3071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0973 YY= -173.3845 ZZ= -173.1443 XY= -0.0002 XZ= -0.5280 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5552 YY= 1.1575 ZZ= 1.3977 XY= -0.0002 XZ= -0.5280 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0050 YYY= 4.4361 ZZZ= -0.0003 XYY= 0.0018 XXY= -0.5591 XXZ= -0.0001 XZZ= 0.0022 YZZ= 4.8965 YYZ= -0.0013 XYZ= 0.1684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.9555 YYYY= -3091.1805 ZZZZ= -2111.6567 XXXY= -0.0126 XXXZ= 0.9210 YYYX= 0.0117 YYYZ= -0.0014 ZZZX= -8.8556 ZZZY= -0.0079 XXYY= -1340.9940 XXZZ= -1087.2486 YYZZ= -815.4900 XXYZ= 0.0023 YYXZ= 1.7007 ZZXY= 0.0014 N-N= 9.965889500024D+02 E-N=-3.396087627765D+03 KE= 5.115406089980D+02 Exact polarizability: 250.242 0.000 231.737 0.857 0.001 212.706 Approx polarizability: 461.344 0.002 471.930 3.391 0.005 493.255 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3241 LenP2D= 16591. 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 --- -1.7271 0.0002 0.0003 0.0003 1.1241 1.9648 Low frequencies --- 10.2722 18.1651 42.2688 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 -- 10.2355 18.1650 42.2688 Red. masses -- 29.7514 32.3546 19.1075 Frc consts -- 0.0018 0.0063 0.0201 IR Inten -- 0.0268 0.0102 0.0023 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 -0.02 0.00 2 6 0.02 0.03 -0.15 0.00 0.03 -0.08 0.02 -0.02 0.23 3 8 0.04 0.05 -0.21 -0.01 0.03 -0.12 0.03 -0.02 0.41 4 6 0.02 -0.03 -0.15 0.00 0.03 0.08 -0.02 -0.02 -0.23 5 8 0.04 -0.05 -0.21 0.01 0.03 0.12 -0.03 -0.02 -0.41 6 6 -0.01 -0.12 -0.06 0.11 0.03 0.00 -0.21 -0.05 0.01 7 8 -0.01 -0.19 -0.07 0.17 0.04 -0.01 -0.34 -0.08 0.01 8 6 -0.01 0.12 -0.06 -0.11 0.03 0.00 0.21 -0.05 -0.01 9 8 -0.01 0.19 -0.07 -0.17 0.04 0.01 0.34 -0.08 -0.01 10 15 -0.01 -0.01 0.04 -0.02 0.00 0.07 0.02 0.00 0.02 11 15 -0.01 0.01 0.04 0.02 0.00 -0.07 -0.02 0.00 -0.02 12 17 -0.13 -0.05 0.39 0.09 0.04 -0.25 -0.04 0.12 0.08 13 17 -0.14 -0.15 -0.18 0.03 0.20 0.36 0.00 0.09 0.14 14 17 0.27 0.20 0.04 -0.25 -0.32 0.15 0.15 -0.11 0.12 15 17 -0.14 0.15 -0.18 -0.03 0.20 -0.36 0.00 0.09 -0.14 16 17 0.27 -0.20 0.04 0.25 -0.32 -0.15 -0.15 -0.11 -0.12 17 17 -0.13 0.05 0.39 -0.09 0.04 0.25 0.04 0.12 -0.08 4 5 6 A A A Frequencies -- 45.0315 56.0769 66.6204 Red. masses -- 28.6062 22.6091 17.6880 Frc consts -- 0.0342 0.0419 0.0463 IR Inten -- 0.1023 0.8289 0.2383 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.11 0.00 -0.01 0.00 0.12 -0.03 0.00 -0.04 2 6 0.04 -0.07 -0.09 0.07 0.08 -0.06 0.16 0.18 0.01 3 8 0.09 -0.03 -0.16 0.13 0.15 -0.20 0.33 0.33 0.04 4 6 -0.04 -0.07 0.09 0.07 -0.08 -0.06 0.16 -0.18 0.01 5 8 -0.09 -0.03 0.16 0.13 -0.15 -0.20 0.33 -0.33 0.04 6 6 0.10 -0.17 -0.01 -0.07 -0.21 0.12 -0.15 0.11 -0.04 7 8 0.16 -0.25 -0.01 -0.15 -0.37 0.12 -0.30 0.20 -0.03 8 6 -0.10 -0.17 0.01 -0.07 0.21 0.12 -0.15 -0.11 -0.04 9 8 -0.16 -0.25 0.01 -0.15 0.37 0.12 -0.30 -0.20 -0.03 10 15 0.12 0.01 0.00 -0.02 -0.02 0.08 -0.04 -0.02 -0.02 11 15 -0.12 0.01 0.00 -0.02 0.02 0.08 -0.04 0.02 -0.02 12 17 0.07 0.28 -0.09 0.05 -0.02 -0.09 -0.11 0.16 0.01 13 17 0.41 -0.01 0.03 0.20 -0.14 -0.06 0.09 0.01 0.05 14 17 0.19 0.08 -0.01 -0.20 0.19 -0.08 0.08 -0.03 0.02 15 17 -0.41 -0.01 -0.03 0.20 0.14 -0.06 0.09 -0.01 0.05 16 17 -0.19 0.08 0.01 -0.20 -0.19 -0.08 0.08 0.03 0.02 17 17 -0.07 0.28 0.09 0.05 0.02 -0.09 -0.11 -0.16 0.01 7 8 9 A A A Frequencies -- 78.3322 80.8567 86.3869 Red. masses -- 17.2010 19.4909 16.0693 Frc consts -- 0.0622 0.0751 0.0707 IR Inten -- 0.2484 0.4567 0.0202 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.04 0.00 -0.06 0.00 0.01 0.00 0.01 0.00 2 6 -0.05 -0.10 0.05 0.01 0.07 -0.01 0.00 0.01 0.18 3 8 -0.13 -0.18 0.13 0.05 0.11 -0.05 0.00 -0.01 0.47 4 6 0.05 -0.10 -0.05 0.01 -0.07 -0.01 0.00 0.01 -0.18 5 8 0.13 -0.18 -0.13 0.05 -0.11 -0.05 0.00 -0.01 -0.47 6 6 0.03 0.21 0.00 0.20 0.02 0.00 0.18 -0.05 -0.01 7 8 0.07 0.57 0.02 0.58 0.06 -0.01 0.42 -0.14 -0.02 8 6 -0.03 0.21 0.00 0.20 -0.02 0.00 -0.18 -0.05 0.01 9 8 -0.07 0.57 -0.02 0.58 -0.06 -0.01 -0.42 -0.14 0.02 10 15 0.02 -0.06 0.03 -0.11 -0.04 0.01 -0.01 0.02 0.03 11 15 -0.02 -0.06 -0.03 -0.11 0.04 0.01 0.01 0.02 -0.03 12 17 0.00 0.03 0.01 -0.19 0.17 0.01 0.02 -0.02 0.00 13 17 0.16 -0.09 0.01 0.09 -0.07 0.00 0.00 -0.01 -0.01 14 17 0.04 -0.03 0.02 -0.08 0.02 0.00 -0.08 0.08 -0.02 15 17 -0.16 -0.09 -0.01 0.09 0.07 0.00 0.00 0.00 0.01 16 17 -0.04 -0.03 -0.02 -0.08 -0.02 0.00 0.08 0.08 0.02 17 17 0.00 0.03 -0.01 -0.19 -0.17 0.01 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 92.6511 97.5893 97.8990 Red. masses -- 17.1404 27.3723 17.4253 Frc consts -- 0.0867 0.1536 0.0984 IR Inten -- 0.4076 0.0702 0.2577 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 0.01 0.01 0.16 0.07 0.09 0.04 0.18 0.14 0.02 3 8 0.03 0.01 0.47 0.24 0.23 0.10 0.46 0.40 0.04 4 6 0.01 -0.01 0.16 0.07 -0.09 0.04 -0.18 0.14 -0.02 5 8 0.03 -0.01 0.47 0.24 -0.23 0.10 -0.46 0.40 -0.04 6 6 -0.01 -0.16 -0.05 0.06 -0.05 0.00 0.02 0.04 0.00 7 8 0.01 -0.43 -0.06 0.16 -0.13 -0.01 0.06 0.13 0.00 8 6 0.00 0.16 -0.05 0.06 0.05 0.00 -0.02 0.04 0.00 9 8 0.01 0.43 -0.06 0.16 0.13 -0.01 -0.06 0.13 0.00 10 15 -0.02 -0.04 -0.06 0.01 0.19 -0.02 -0.03 -0.07 -0.01 11 15 -0.02 0.04 -0.06 0.01 -0.19 -0.02 0.03 -0.07 0.01 12 17 -0.07 0.07 -0.05 0.08 0.02 -0.05 -0.08 0.03 0.01 13 17 0.01 -0.04 -0.07 -0.29 0.31 0.08 0.04 -0.12 -0.06 14 17 0.08 -0.11 0.00 -0.03 0.27 -0.07 -0.01 -0.13 0.02 15 17 0.01 0.04 -0.07 -0.29 -0.31 0.08 -0.04 -0.12 0.06 16 17 0.08 0.11 0.00 -0.03 -0.27 -0.07 0.01 -0.13 -0.02 17 17 -0.07 -0.07 -0.05 0.08 -0.02 -0.05 0.08 0.03 -0.01 13 14 15 A A A Frequencies -- 99.2125 104.8525 121.4724 Red. masses -- 31.5431 30.4730 29.3407 Frc consts -- 0.1829 0.1974 0.2551 IR Inten -- 0.0062 0.0081 0.5456 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.21 2 6 0.01 -0.01 0.02 -0.07 -0.04 -0.01 0.00 0.02 0.04 3 8 0.04 0.01 0.02 -0.20 -0.16 -0.04 0.01 0.04 -0.28 4 6 -0.01 -0.01 -0.02 0.07 -0.04 0.01 0.00 -0.02 0.04 5 8 -0.04 0.01 -0.02 0.20 -0.16 0.04 0.01 -0.04 -0.28 6 6 0.08 0.04 0.00 0.05 -0.01 0.00 0.00 -0.02 0.25 7 8 0.24 0.11 -0.01 0.16 -0.07 -0.01 0.01 -0.04 0.25 8 6 -0.08 0.04 0.00 -0.05 -0.01 0.00 0.00 0.02 0.25 9 8 -0.24 0.11 0.01 -0.16 -0.07 0.01 0.01 0.04 0.25 10 15 0.12 0.02 -0.18 -0.16 -0.03 -0.13 0.00 0.01 -0.05 11 15 -0.12 0.02 0.18 0.16 -0.03 0.13 0.00 -0.01 -0.05 12 17 0.18 -0.08 -0.23 -0.34 0.37 -0.06 0.01 0.18 -0.25 13 17 -0.23 0.14 -0.09 -0.16 -0.04 -0.16 -0.24 -0.04 -0.18 14 17 0.43 -0.14 -0.02 -0.02 -0.19 -0.01 0.23 -0.15 0.09 15 17 0.23 0.14 0.09 0.16 -0.04 0.16 -0.24 0.04 -0.18 16 17 -0.43 -0.14 0.02 0.02 -0.19 0.01 0.23 0.15 0.09 17 17 -0.18 -0.08 0.23 0.34 0.37 0.06 0.01 -0.18 -0.25 16 17 18 A A A Frequencies -- 139.0924 143.5465 165.4897 Red. masses -- 33.0793 34.6985 33.3729 Frc consts -- 0.3771 0.4213 0.5385 IR Inten -- 0.7333 1.2961 0.0006 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.29 0.00 0.26 0.00 0.00 0.00 -0.01 0.00 2 6 -0.10 0.20 0.01 0.17 -0.09 0.00 0.00 -0.01 -0.03 3 8 -0.27 0.05 0.03 0.07 -0.18 -0.01 0.01 -0.01 0.05 4 6 0.10 0.20 -0.01 0.17 0.09 0.00 0.00 -0.01 0.03 5 8 0.27 0.05 -0.03 0.07 0.18 -0.01 -0.01 -0.01 -0.05 6 6 0.00 0.10 0.00 0.10 0.00 0.01 0.01 0.00 0.00 7 8 -0.01 -0.19 -0.02 -0.15 0.00 0.02 -0.13 -0.01 0.00 8 6 0.00 0.10 0.00 0.10 0.00 0.01 -0.01 0.00 0.00 9 8 0.01 -0.19 0.02 -0.15 0.00 0.02 0.13 -0.01 0.00 10 15 0.08 0.08 0.01 0.10 0.11 -0.01 -0.02 0.00 0.31 11 15 -0.08 0.08 -0.01 0.10 -0.11 -0.01 0.02 0.00 -0.31 12 17 0.12 -0.08 0.09 -0.05 0.32 0.22 0.17 0.16 -0.27 13 17 0.22 -0.12 -0.25 -0.11 0.04 -0.19 -0.20 -0.29 -0.08 14 17 0.01 -0.30 0.17 -0.34 -0.13 -0.03 -0.01 0.16 0.31 15 17 -0.22 -0.12 0.25 -0.11 -0.04 -0.19 0.20 -0.29 0.08 16 17 -0.01 -0.30 -0.17 -0.34 0.13 -0.03 0.01 0.16 -0.31 17 17 -0.12 -0.08 -0.09 -0.05 -0.32 0.22 -0.17 0.16 0.27 19 20 21 A A A Frequencies -- 169.8588 175.7170 177.4287 Red. masses -- 30.9296 30.1964 32.8819 Frc consts -- 0.5258 0.5493 0.6099 IR Inten -- 0.0717 0.7028 0.0031 Atom AN X Y Z X Y Z X Y Z 1 42 0.22 0.00 0.01 -0.02 0.00 0.13 0.00 -0.18 0.00 2 6 0.20 -0.06 0.01 -0.02 0.00 0.11 0.03 -0.18 -0.01 3 8 -0.06 -0.29 -0.01 -0.01 0.03 -0.17 0.14 -0.09 0.00 4 6 0.20 0.06 0.01 -0.02 0.00 0.11 -0.03 -0.18 0.01 5 8 -0.06 0.29 -0.01 -0.01 -0.03 -0.17 -0.14 -0.09 0.00 6 6 0.11 0.00 0.03 -0.01 0.02 0.19 0.00 -0.09 0.00 7 8 -0.14 -0.02 0.04 0.01 -0.13 0.18 0.00 0.11 0.01 8 6 0.11 0.00 0.03 -0.01 -0.02 0.19 0.00 -0.09 0.00 9 8 -0.14 0.02 0.04 0.01 0.13 0.18 0.00 0.11 -0.01 10 15 -0.11 -0.23 -0.02 0.00 0.01 -0.29 0.24 0.17 0.01 11 15 -0.11 0.23 -0.02 0.00 -0.01 -0.29 -0.24 0.17 -0.01 12 17 -0.22 0.06 -0.13 -0.16 -0.13 0.20 0.25 0.18 0.22 13 17 -0.10 -0.07 0.29 0.14 0.27 0.03 -0.12 0.14 -0.24 14 17 0.10 0.19 -0.18 0.05 -0.17 -0.27 -0.23 -0.13 0.01 15 17 -0.10 0.07 0.29 0.14 -0.27 0.03 0.12 0.14 0.24 16 17 0.10 -0.19 -0.18 0.05 0.17 -0.27 0.23 -0.13 -0.01 17 17 -0.22 -0.06 -0.13 -0.16 0.13 0.20 -0.25 0.18 -0.22 22 23 24 A A A Frequencies -- 234.9120 235.5159 378.0073 Red. masses -- 34.3072 34.1298 13.5598 Frc consts -- 1.1154 1.1154 1.1416 IR Inten -- 12.8039 28.8470 11.5951 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.16 0.00 0.17 0.00 -0.01 0.00 0.00 0.06 2 6 0.00 0.11 0.00 0.12 -0.02 -0.01 0.02 0.00 0.31 3 8 -0.09 0.04 0.01 0.02 -0.12 0.00 -0.01 0.00 -0.15 4 6 0.00 0.11 0.00 0.12 0.02 -0.01 0.02 0.00 0.31 5 8 0.09 0.04 -0.01 0.02 0.12 0.00 -0.01 0.00 -0.14 6 6 0.00 0.08 0.00 0.09 0.00 0.00 -0.01 0.51 -0.18 7 8 0.00 -0.05 -0.01 -0.05 0.00 0.01 -0.01 -0.20 -0.22 8 6 0.00 0.08 0.00 0.09 0.00 0.00 -0.01 -0.51 -0.18 9 8 0.00 -0.05 0.01 -0.05 0.00 0.01 -0.01 0.20 -0.22 10 15 0.24 -0.22 0.01 -0.27 0.22 -0.01 -0.01 0.00 -0.05 11 15 -0.24 -0.22 -0.01 -0.27 -0.22 -0.01 -0.01 0.00 -0.05 12 17 0.18 0.22 0.11 -0.24 -0.21 -0.13 0.02 0.01 0.01 13 17 -0.16 -0.24 0.23 0.16 0.18 -0.18 0.00 -0.03 0.02 14 17 0.00 -0.06 -0.34 0.01 0.07 0.33 -0.02 0.02 0.05 15 17 0.16 -0.24 -0.23 0.16 -0.18 -0.18 0.00 0.03 0.02 16 17 0.00 -0.06 0.34 0.01 -0.07 0.33 -0.02 -0.02 0.05 17 17 -0.18 0.22 -0.11 -0.24 0.21 -0.13 0.02 -0.01 0.01 25 26 27 A A A Frequencies -- 378.8958 395.8147 396.2088 Red. masses -- 13.8977 30.7946 21.4609 Frc consts -- 1.1755 2.8426 1.9849 IR Inten -- 0.0068 17.7668 4.9370 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.07 0.00 0.02 0.01 0.00 0.19 2 6 -0.01 0.00 -0.28 -0.18 -0.02 0.02 0.00 0.01 0.12 3 8 0.01 -0.01 0.13 -0.02 0.12 0.00 -0.01 0.01 -0.04 4 6 0.01 0.00 0.28 -0.18 0.02 0.02 0.00 -0.01 0.11 5 8 -0.01 -0.01 -0.13 -0.02 -0.12 0.00 -0.01 -0.01 -0.04 6 6 0.56 0.00 -0.05 0.04 -0.04 -0.04 -0.01 -0.28 -0.36 7 8 -0.23 0.00 -0.02 -0.01 0.02 -0.03 -0.02 0.12 -0.34 8 6 -0.56 0.00 0.05 0.04 0.04 -0.04 -0.01 0.28 -0.36 9 8 0.23 0.00 0.02 -0.01 -0.02 -0.03 -0.02 -0.12 -0.34 10 15 0.00 0.01 0.12 0.10 0.52 0.00 0.04 -0.04 0.27 11 15 0.00 0.01 -0.12 0.10 -0.52 0.00 0.04 0.04 0.27 12 17 -0.04 -0.01 -0.01 -0.15 -0.06 -0.05 -0.09 -0.02 -0.04 13 17 0.00 0.05 -0.03 -0.02 -0.28 0.18 0.01 0.11 -0.08 14 17 0.03 -0.05 -0.09 0.05 -0.08 -0.13 0.04 -0.06 -0.13 15 17 0.00 0.05 0.03 -0.02 0.28 0.18 0.01 -0.11 -0.08 16 17 -0.03 -0.05 0.09 0.05 0.08 -0.13 0.04 0.06 -0.13 17 17 0.04 -0.01 0.01 -0.15 0.06 -0.05 -0.09 0.02 -0.04 28 29 30 A A A Frequencies -- 404.9342 407.8735 410.3563 Red. masses -- 14.6126 22.3512 26.6873 Frc consts -- 1.4117 2.1908 2.6477 IR Inten -- 1.9158 273.0520 8.1854 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.03 0.00 -0.08 0.00 -0.02 0.00 0.09 0.00 2 6 -0.10 0.07 -0.04 -0.10 -0.41 -0.01 0.22 -0.11 -0.02 3 8 -0.07 0.09 0.03 0.28 -0.10 -0.01 0.13 -0.20 0.00 4 6 0.10 0.07 0.04 -0.10 0.41 -0.01 -0.22 -0.11 0.02 5 8 0.07 0.09 -0.03 0.28 0.10 -0.01 -0.13 -0.20 0.00 6 6 0.10 -0.05 0.45 -0.06 0.05 0.04 -0.01 0.05 0.15 7 8 -0.01 0.00 0.49 0.02 -0.02 0.03 0.01 -0.02 0.16 8 6 -0.10 -0.05 -0.45 -0.06 -0.05 0.04 0.01 0.05 -0.15 9 8 0.01 0.00 -0.49 0.02 0.02 0.03 -0.01 -0.02 -0.16 10 15 -0.03 -0.06 -0.07 0.37 -0.08 -0.01 0.45 0.13 0.01 11 15 0.03 -0.06 0.07 0.37 0.08 0.00 -0.45 0.13 -0.01 12 17 0.04 0.02 0.02 -0.23 -0.06 -0.08 -0.29 -0.09 -0.10 13 17 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.06 0.03 14 17 -0.01 0.02 0.03 -0.05 0.06 0.10 -0.04 0.03 0.06 15 17 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.06 -0.03 16 17 0.01 0.02 -0.03 -0.05 -0.06 0.10 0.04 0.03 -0.06 17 17 -0.04 0.02 -0.02 -0.23 0.06 -0.08 0.29 -0.09 0.10 31 32 33 A A A Frequencies -- 418.9953 424.7371 431.6240 Red. masses -- 25.7985 17.6697 25.1919 Frc consts -- 2.6685 1.8781 2.7652 IR Inten -- 1.6242 76.7869 241.6967 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.08 0.00 -0.04 0.00 -0.13 0.00 2 6 0.00 0.00 0.20 -0.08 0.45 -0.01 -0.26 0.14 0.03 3 8 -0.01 0.01 -0.09 -0.35 0.24 0.02 -0.18 0.23 0.00 4 6 0.00 0.00 -0.20 -0.08 -0.45 -0.01 0.26 0.14 -0.03 5 8 0.01 0.01 0.09 -0.35 -0.24 0.02 0.18 0.23 0.00 6 6 -0.27 0.01 0.14 0.09 0.08 0.04 -0.02 -0.19 -0.01 7 8 0.10 -0.01 0.13 -0.03 -0.03 0.05 0.01 0.07 0.01 8 6 0.27 0.01 -0.14 0.09 -0.08 0.04 0.02 -0.19 0.01 9 8 -0.10 -0.01 -0.13 -0.03 0.03 0.05 -0.01 0.07 -0.01 10 15 -0.02 -0.05 0.48 0.24 -0.08 0.02 0.01 0.43 0.04 11 15 0.02 -0.05 -0.48 0.24 0.08 0.02 -0.01 0.43 -0.04 12 17 -0.07 -0.02 -0.05 -0.11 -0.03 -0.04 -0.05 -0.04 -0.02 13 17 0.01 0.15 -0.12 -0.01 0.05 -0.03 -0.02 -0.20 0.12 14 17 0.07 -0.09 -0.21 -0.03 0.03 0.06 0.05 -0.08 -0.12 15 17 -0.01 0.15 0.12 -0.01 -0.05 -0.03 0.02 -0.20 -0.12 16 17 -0.07 -0.09 0.21 -0.03 -0.03 0.06 -0.05 -0.08 0.12 17 17 0.07 -0.02 0.05 -0.11 0.03 -0.04 0.05 -0.04 0.02 34 35 36 A A A Frequencies -- 436.7901 458.7472 465.4482 Red. masses -- 22.5232 19.9518 14.0085 Frc consts -- 2.5318 2.4739 1.7881 IR Inten -- 152.9377 45.6368 38.0086 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.13 0.00 -0.09 0.00 -0.09 0.00 0.01 2 6 0.04 -0.03 -0.08 -0.31 0.20 0.02 0.51 0.26 -0.02 3 8 0.04 -0.05 0.01 -0.25 0.31 0.01 -0.05 -0.25 0.00 4 6 0.04 0.03 -0.08 0.31 0.20 -0.02 0.51 -0.26 -0.02 5 8 0.04 0.05 0.01 0.25 0.31 -0.01 -0.05 0.24 0.00 6 6 -0.03 0.42 0.20 0.00 -0.15 -0.12 -0.28 -0.02 0.00 7 8 0.02 -0.14 0.18 -0.01 0.06 -0.13 0.10 0.01 -0.01 8 6 -0.03 -0.42 0.20 0.00 -0.15 0.12 -0.28 0.02 0.00 9 8 0.02 0.14 0.18 0.01 0.06 0.13 0.10 -0.01 -0.01 10 15 -0.04 0.04 0.39 0.24 -0.22 0.00 0.09 0.08 -0.02 11 15 -0.04 -0.04 0.39 -0.24 -0.22 0.00 0.09 -0.08 -0.02 12 17 -0.04 -0.02 -0.03 -0.10 -0.01 -0.03 -0.03 -0.02 -0.01 13 17 0.01 0.08 -0.07 -0.01 0.10 -0.06 -0.01 -0.02 0.01 14 17 0.06 -0.08 -0.18 -0.05 0.06 0.09 -0.01 0.00 0.01 15 17 0.01 -0.08 -0.07 0.01 0.10 0.06 -0.01 0.02 0.01 16 17 0.06 0.08 -0.18 0.05 0.06 -0.09 -0.01 0.00 0.01 17 17 -0.04 0.02 -0.03 0.10 -0.01 0.03 -0.03 0.02 -0.01 37 38 39 A A A Frequencies -- 514.2327 529.8107 563.7483 Red. masses -- 12.3706 12.3845 14.5669 Frc consts -- 1.9273 2.0482 2.7276 IR Inten -- 0.0169 0.3011 82.0176 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.16 2 6 0.07 0.02 0.59 -0.40 -0.35 0.07 0.04 0.00 0.61 3 8 -0.02 -0.01 -0.19 0.11 0.11 -0.02 -0.01 0.00 -0.18 4 6 -0.07 0.02 -0.59 0.40 -0.35 -0.07 0.04 0.00 0.61 5 8 0.02 -0.01 0.19 -0.11 0.11 0.02 -0.01 0.00 -0.18 6 6 0.32 -0.04 -0.02 0.04 0.41 0.02 0.03 -0.25 0.07 7 8 -0.09 0.01 0.01 -0.01 -0.13 -0.01 0.00 0.06 0.09 8 6 -0.32 -0.04 0.02 -0.04 0.41 -0.02 0.03 0.25 0.07 9 8 0.09 0.01 -0.01 0.01 -0.13 0.01 0.00 -0.06 0.09 10 15 0.00 0.00 -0.02 0.02 0.01 -0.01 0.00 0.00 0.05 11 15 0.00 0.00 0.02 -0.02 0.01 0.01 0.00 0.00 0.05 12 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 13 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 17 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 17 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 17 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 580.0667 597.6310 1945.1918 Red. masses -- 14.4272 14.5877 13.3561 Frc consts -- 2.8602 3.0697 29.7752 IR Inten -- 92.8329 105.2142 763.7546 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 6 0.17 0.06 -0.04 -0.27 -0.33 0.01 -0.38 0.43 0.02 3 8 0.01 -0.09 0.01 0.14 0.02 -0.01 0.27 -0.31 -0.02 4 6 0.17 -0.06 -0.04 0.27 -0.33 -0.01 -0.38 -0.43 0.02 5 8 0.01 0.09 0.01 -0.14 0.02 0.01 0.27 0.31 -0.02 6 6 0.64 0.02 -0.03 -0.01 -0.51 -0.02 0.00 0.00 -0.08 7 8 -0.19 0.00 0.00 0.00 0.15 0.01 0.00 0.00 0.06 8 6 0.64 -0.02 -0.03 0.01 -0.51 0.02 0.00 0.00 -0.08 9 8 -0.19 0.00 0.00 0.00 0.15 -0.01 0.00 0.00 0.06 10 15 0.03 0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 11 15 0.03 -0.04 0.00 0.02 -0.02 0.00 0.00 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 43 44 45 A A A Frequencies -- 1948.6294 1958.2695 2023.2505 Red. masses -- 13.4084 13.3437 13.2994 Frc consts -- 29.9975 30.1490 32.0760 IR Inten -- 1497.9177 633.5679 596.8396 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 -0.06 0.06 0.00 -0.31 0.36 0.02 -0.22 0.25 0.01 3 8 0.04 -0.05 0.00 0.22 -0.25 -0.01 0.15 -0.17 -0.01 4 6 -0.06 -0.06 0.00 0.31 0.36 -0.02 0.22 0.25 -0.01 5 8 0.04 0.05 0.00 -0.22 -0.25 0.01 -0.15 -0.17 0.01 6 6 0.02 -0.03 0.56 0.01 -0.02 0.32 -0.02 0.02 -0.48 7 8 -0.02 0.02 -0.41 -0.01 0.01 -0.23 0.01 -0.02 0.33 8 6 0.02 0.03 0.56 -0.01 -0.02 -0.32 0.02 0.02 0.48 9 8 -0.02 -0.02 -0.41 0.01 0.01 0.23 -0.01 -0.02 -0.33 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 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 -- 7792.79502******************** X 1.00000 0.00000 0.00021 Y 0.00000 1.00000 0.00000 Z -0.00021 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) 0.01111 0.00839 0.00718 Rotational constants (GHZ): 0.23159 0.17483 0.14956 Zero-point vibrational energy 111303.4 (Joules/Mol) 26.60215 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.73 26.14 60.82 64.79 80.68 (Kelvin) 95.85 112.70 116.33 124.29 133.30 140.41 140.85 142.74 150.86 174.77 200.12 206.53 238.10 244.39 252.82 255.28 337.99 338.85 543.87 545.15 569.49 570.06 582.61 586.84 590.41 602.84 611.10 621.01 628.44 660.03 669.68 739.87 762.28 811.11 834.59 859.86 2798.69 2803.64 2817.51 2911.00 Zero-point correction= 0.042393 (Hartree/Particle) Thermal correction to Energy= 0.066584 Thermal correction to Enthalpy= 0.067529 Thermal correction to Gibbs Free Energy= -0.017471 Sum of electronic and zero-point Energies= -623.534676 Sum of electronic and thermal Energies= -623.510485 Sum of electronic and thermal Enthalpies= -623.509541 Sum of electronic and thermal Free Energies= -623.594540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.782 74.643 178.896 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.228 Vibrational 40.005 68.682 99.264 Vibration 1 0.593 1.987 7.965 Vibration 2 0.593 1.986 6.825 Vibration 3 0.595 1.980 5.150 Vibration 4 0.595 1.979 5.024 Vibration 5 0.596 1.975 4.591 Vibration 6 0.598 1.970 4.251 Vibration 7 0.600 1.964 3.932 Vibration 8 0.600 1.962 3.870 Vibration 9 0.601 1.959 3.740 Vibration 10 0.602 1.954 3.603 Vibration 11 0.603 1.951 3.502 Vibration 12 0.603 1.951 3.496 Vibration 13 0.604 1.950 3.470 Vibration 14 0.605 1.945 3.362 Vibration 15 0.609 1.931 3.077 Vibration 16 0.615 1.914 2.816 Vibration 17 0.616 1.910 2.756 Vibration 18 0.624 1.885 2.486 Vibration 19 0.625 1.880 2.437 Vibration 20 0.628 1.872 2.373 Vibration 21 0.628 1.870 2.355 Vibration 22 0.655 1.787 1.841 Vibration 23 0.655 1.786 1.837 Vibration 24 0.748 1.517 1.047 Vibration 25 0.749 1.515 1.044 Vibration 26 0.763 1.479 0.978 Vibration 27 0.763 1.478 0.977 Vibration 28 0.770 1.459 0.945 Vibration 29 0.772 1.453 0.934 Vibration 30 0.775 1.448 0.925 Vibration 31 0.782 1.429 0.895 Vibration 32 0.787 1.416 0.876 Vibration 33 0.793 1.401 0.853 Vibration 34 0.797 1.390 0.837 Vibration 35 0.817 1.342 0.770 Vibration 36 0.823 1.327 0.750 Vibration 37 0.869 1.218 0.623 Vibration 38 0.885 1.184 0.588 Vibration 39 0.920 1.110 0.516 Vibration 40 0.937 1.074 0.485 Vibration 41 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.108626D+09 8.035933 18.503420 Total V=0 0.343101D+28 27.535422 63.402652 Vib (Bot) 0.234416D-07 -7.630013 -17.568754 Vib (Bot) 1 0.202437D+02 1.306290 3.007844 Vib (Bot) 2 0.114043D+02 1.057067 2.433987 Vib (Bot) 3 0.489406D+01 0.689669 1.588022 Vib (Bot) 4 0.459273D+01 0.662071 1.524475 Vib (Bot) 5 0.368412D+01 0.566334 1.304031 Vib (Bot) 6 0.309718D+01 0.490966 1.130491 Vib (Bot) 7 0.262978D+01 0.419919 0.966899 Vib (Bot) 8 0.254668D+01 0.405974 0.934790 Vib (Bot) 9 0.238152D+01 0.376854 0.867738 Vib (Bot) 10 0.221809D+01 0.345980 0.796649 Vib (Bot) 11 0.210394D+01 0.323034 0.743813 Vib (Bot) 12 0.209716D+01 0.321632 0.740586 Vib (Bot) 13 0.206888D+01 0.315736 0.727008 Vib (Bot) 14 0.195542D+01 0.291240 0.670605 Vib (Bot) 15 0.168176D+01 0.225764 0.519841 Vib (Bot) 16 0.146223D+01 0.165016 0.379964 Vib (Bot) 17 0.141514D+01 0.150801 0.347231 Vib (Bot) 18 0.121953D+01 0.086191 0.198462 Vib (Bot) 19 0.118649D+01 0.074263 0.170997 Vib (Bot) 20 0.114471D+01 0.058694 0.135148 Vib (Bot) 21 0.113301D+01 0.054232 0.124874 Vib (Bot) 22 0.836617D+00 -0.077473 -0.178389 Vib (Bot) 23 0.834246D+00 -0.078706 -0.181226 Vib (Bot) 24 0.478978D+00 -0.319685 -0.736101 Vib (Bot) 25 0.477559D+00 -0.320973 -0.739068 Vib (Bot) 26 0.451678D+00 -0.345171 -0.794786 Vib (Bot) 27 0.451100D+00 -0.345728 -0.796067 Vib (Bot) 28 0.438566D+00 -0.357965 -0.824245 Vib (Bot) 29 0.434456D+00 -0.362054 -0.833660 Vib (Bot) 30 0.431028D+00 -0.365495 -0.841582 Vib (Bot) 31 0.419394D+00 -0.377378 -0.868944 Vib (Bot) 32 0.411906D+00 -0.385202 -0.886960 Vib (Bot) 33 0.403170D+00 -0.394512 -0.908397 Vib (Bot) 34 0.396785D+00 -0.401444 -0.924360 Vib (Bot) 35 0.371150D+00 -0.430450 -0.991148 Vib (Bot) 36 0.363777D+00 -0.439164 -1.011213 Vib (Bot) 37 0.315549D+00 -0.500933 -1.153440 Vib (Bot) 38 0.301914D+00 -0.520117 -1.197614 Vib (Bot) 39 0.274687D+00 -0.561161 -1.292121 Vib (Bot) 40 0.262680D+00 -0.580573 -1.336818 Vib (Bot) 41 0.250461D+00 -0.601259 -1.384451 Vib (V=0) 0.740415D+12 11.869475 27.330477 Vib (V=0) 1 0.207499D+02 1.317016 3.032540 Vib (V=0) 2 0.119152D+02 1.076102 2.477816 Vib (V=0) 3 0.541954D+01 0.733962 1.690010 Vib (V=0) 4 0.511987D+01 0.709259 1.633129 Vib (V=0) 5 0.421789D+01 0.625096 1.439336 Vib (V=0) 6 0.363728D+01 0.560776 1.291235 Vib (V=0) 7 0.317689D+01 0.502002 1.155902 Vib (V=0) 8 0.309530D+01 0.490703 1.129884 Vib (V=0) 9 0.293344D+01 0.467377 1.076175 Vib (V=0) 10 0.277375D+01 0.443067 1.020201 Vib (V=0) 11 0.266254D+01 0.425296 0.979280 Vib (V=0) 12 0.265594D+01 0.424219 0.976800 Vib (V=0) 13 0.262844D+01 0.419699 0.966392 Vib (V=0) 14 0.251833D+01 0.401113 0.923597 Vib (V=0) 15 0.225451D+01 0.353053 0.812934 Vib (V=0) 16 0.204535D+01 0.310769 0.715571 Vib (V=0) 17 0.200088D+01 0.301220 0.693586 Vib (V=0) 18 0.181805D+01 0.259605 0.597762 Vib (V=0) 19 0.178754D+01 0.252255 0.580839 Vib (V=0) 20 0.174914D+01 0.242825 0.559125 Vib (V=0) 21 0.173843D+01 0.240157 0.552981 Vib (V=0) 22 0.147464D+01 0.168687 0.388416 Vib (V=0) 23 0.147261D+01 0.168087 0.387035 Vib (V=0) 24 0.119240D+01 0.076422 0.175969 Vib (V=0) 25 0.119142D+01 0.076065 0.175146 Vib (V=0) 26 0.117380D+01 0.069596 0.160250 Vib (V=0) 27 0.117342D+01 0.069452 0.159920 Vib (V=0) 28 0.116509D+01 0.066358 0.152795 Vib (V=0) 29 0.116238D+01 0.065350 0.150473 Vib (V=0) 30 0.116014D+01 0.064510 0.148541 Vib (V=0) 31 0.115260D+01 0.061680 0.142023 Vib (V=0) 32 0.114782D+01 0.059873 0.137862 Vib (V=0) 33 0.114230D+01 0.057779 0.133042 Vib (V=0) 34 0.113831D+01 0.056260 0.129544 Vib (V=0) 35 0.112270D+01 0.050263 0.115735 Vib (V=0) 36 0.111833D+01 0.048571 0.111838 Vib (V=0) 37 0.109125D+01 0.037923 0.087320 Vib (V=0) 38 0.108408D+01 0.035062 0.080734 Vib (V=0) 39 0.107049D+01 0.029581 0.068112 Vib (V=0) 40 0.106480D+01 0.027269 0.062788 Vib (V=0) 41 0.105922D+01 0.024988 0.057536 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.111532D+08 7.047399 16.227237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000000974 -0.000030936 -0.000004327 2 6 -0.000007380 0.000024257 0.000024799 3 8 0.000006221 -0.000025222 -0.000006696 4 6 0.000027704 0.000005142 -0.000019990 5 8 -0.000019170 -0.000016002 0.000005017 6 6 -0.000028663 -0.000042356 0.000002887 7 8 -0.000005867 0.000011257 0.000010098 8 6 0.000010961 -0.000032804 -0.000002211 9 8 0.000014049 0.000006122 -0.000009793 10 15 0.000028341 0.000011192 0.000025332 11 15 -0.000025394 0.000008714 -0.000025698 12 17 0.000003773 0.000009449 0.000007946 13 17 0.000000006 0.000065193 0.000001674 14 17 0.000003614 -0.000034202 0.000008843 15 17 -0.000000494 0.000064137 -0.000002416 16 17 -0.000004325 -0.000034212 -0.000008170 17 17 -0.000002404 0.000010273 -0.000007294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065193 RMS 0.000021415 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 --- 0.00012 0.00041 0.00143 0.00221 0.00265 Eigenvalues --- 0.00328 0.00426 0.00472 0.00540 0.00593 Eigenvalues --- 0.00659 0.01150 0.01246 0.01401 0.01679 Eigenvalues --- 0.02419 0.02647 0.03362 0.03469 0.03611 Eigenvalues --- 0.03871 0.06965 0.07020 0.07245 0.07248 Eigenvalues --- 0.08832 0.09334 0.11037 0.11698 0.11834 Eigenvalues --- 0.12443 0.13184 0.19612 0.20727 0.21034 Eigenvalues --- 0.21236 0.21518 0.23764 0.43422 0.45703 Eigenvalues --- 0.46763 1.95163 1.96472 1.97648 2.10340 Angle between quadratic step and forces= 65.08 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000010 -0.000001 0.000000 0.000021 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 0.00002 0.00002 0.00003 Y1 1.96889 -0.00003 0.00000 0.00066 0.00065 1.96954 Z1 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 X2 -2.61486 -0.00001 0.00000 0.00032 0.00032 -2.61454 Y2 4.72474 0.00002 0.00000 0.00088 0.00087 4.72561 Z2 0.13888 0.00002 0.00000 0.00147 0.00152 0.14040 X3 -4.08147 0.00001 0.00000 0.00047 0.00047 -4.08100 Y3 6.39098 -0.00003 0.00000 0.00089 0.00088 6.39186 Z3 0.23276 -0.00001 0.00000 0.00282 0.00291 0.23567 X4 2.61487 0.00003 0.00000 -0.00018 -0.00018 2.61469 Y4 4.72474 0.00001 0.00000 0.00079 0.00078 4.72552 Z4 -0.13905 -0.00002 0.00000 -0.00149 -0.00154 -0.14059 X5 4.08202 -0.00002 0.00000 -0.00082 -0.00082 4.08120 Y5 6.39050 -0.00002 0.00000 0.00122 0.00122 6.39172 Z5 -0.23295 0.00001 0.00000 -0.00290 -0.00299 -0.23594 X6 -0.17544 -0.00003 0.00000 0.00041 0.00032 -0.17512 Y6 2.02613 -0.00004 0.00000 -0.00075 -0.00076 2.02536 Z6 -3.88427 0.00000 0.00000 0.00001 0.00001 -3.88426 X7 -0.27201 -0.00001 0.00000 0.00043 0.00030 -0.27172 Y7 2.13889 0.00001 0.00000 -0.00165 -0.00166 2.13723 Z7 -6.09616 0.00001 0.00000 -0.00004 -0.00003 -6.09619 X8 0.17552 0.00001 0.00000 -0.00042 -0.00034 0.17518 Y8 2.02624 -0.00003 0.00000 -0.00071 -0.00072 2.02552 Z8 3.88421 0.00000 0.00000 -0.00002 -0.00002 3.88418 X9 0.27181 0.00001 0.00000 -0.00015 -0.00002 0.27179 Y9 2.13934 0.00001 0.00000 -0.00185 -0.00186 2.13748 Z9 6.09609 -0.00001 0.00000 0.00003 0.00002 6.09611 X10 3.47567 0.00003 0.00000 0.00022 0.00022 3.47589 Y10 -1.26421 0.00001 0.00000 0.00105 0.00104 -1.26316 Z10 -0.05217 0.00003 0.00000 0.00663 0.00655 -0.04561 X11 -3.47572 -0.00003 0.00000 -0.00021 -0.00020 -3.47592 Y11 -1.26414 0.00001 0.00000 0.00110 0.00108 -1.26305 Z11 0.05221 -0.00003 0.00000 -0.00660 -0.00653 0.04568 X12 7.23798 0.00000 0.00000 0.00707 0.00710 7.24507 Y12 0.03548 0.00001 0.00000 0.00930 0.00930 0.04478 Z12 1.38727 0.00001 0.00000 -0.01867 -0.01883 1.36844 X13 3.02725 0.00000 0.00000 0.00383 0.00389 3.03114 Y13 -4.73381 0.00007 0.00000 0.02321 0.02320 -4.71061 Z13 2.33085 0.00000 0.00000 0.03895 0.03888 2.36973 X14 4.70055 0.00000 0.00000 -0.01490 -0.01498 4.68557 Y14 -3.01522 -0.00003 0.00000 -0.03338 -0.03339 -3.04860 Z14 -3.69781 0.00001 0.00000 0.01804 0.01794 -3.67987 X15 -3.02732 0.00000 0.00000 -0.00392 -0.00397 -3.03129 Y15 -4.73382 0.00006 0.00000 0.02323 0.02321 -4.71060 Z15 -2.33070 0.00000 0.00000 -0.03890 -0.03884 -2.36953 X16 -4.70061 0.00000 0.00000 0.01487 0.01495 -4.68566 Y16 -3.01503 -0.00003 0.00000 -0.03327 -0.03328 -3.04831 Z16 3.69790 -0.00001 0.00000 -0.01800 -0.01790 3.68000 X17 -7.23802 0.00000 0.00000 -0.00702 -0.00705 -7.24507 Y17 0.03552 0.00001 0.00000 0.00945 0.00943 0.04495 Z17 -1.38727 -0.00001 0.00000 0.01870 0.01885 -1.36842 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 28 16:07:47 2011.