Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47594/Gau-1168.inp -scrdir=/home/scan-user-1/run/47594/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 1169. 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.214741.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/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=-5/1,2,3; 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 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 1.04216 -0.00001 C 1.38331 2.50067 -0.0775 O 2.15911 3.3825 -0.12968 C 0.09741 1.07173 2.05522 O 0.15125 1.13086 3.2256 C -1.38341 2.50057 0.07752 O -2.15932 3.3823 0.12972 C -0.09738 1.07173 -2.05524 O -0.15121 1.13097 -3.22561 P -1.83936 -0.66851 0.02866 P 1.83942 -0.66845 -0.02868 Cl -3.83579 0.02376 -0.71434 Cl -2.47449 -1.61328 1.95339 Cl -1.60761 -2.49276 -1.25005 Cl 1.60807 -2.49195 1.25119 Cl 3.83626 0.02405 0.71299 Cl 2.4736 -1.61437 -1.95316 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 1.042158 -0.000007 2 6 0 1.383310 2.500672 -0.077496 3 8 0 2.159113 3.382496 -0.129677 4 6 0 0.097405 1.071725 2.055222 5 8 0 0.151252 1.130860 3.225602 6 6 0 -1.383412 2.500566 0.077523 7 8 0 -2.159321 3.382296 0.129720 8 6 0 -0.097375 1.071733 -2.055236 9 8 0 -0.151212 1.130967 -3.225613 10 15 0 -1.839360 -0.668508 0.028661 11 15 0 1.839423 -0.668451 -0.028680 12 17 0 -3.835793 0.023755 -0.714344 13 17 0 -2.474487 -1.613281 1.953391 14 17 0 -1.607611 -2.492764 -1.250053 15 17 0 1.608068 -2.491949 1.251191 16 17 0 3.836263 0.024052 0.712993 17 17 0 2.473599 -1.614365 -1.953164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011667 0.000000 3 O 3.186808 1.175673 0.000000 4 C 2.057748 2.871224 3.789998 0.000000 5 O 3.230371 3.782170 4.512125 1.173109 0.000000 6 C 2.011667 2.771061 3.656531 2.854067 3.760544 7 O 3.186810 3.656560 4.326218 3.760201 4.471263 8 C 2.057747 2.854076 3.760205 4.115070 5.287018 9 O 3.230370 3.760517 4.471220 5.287016 6.458302 10 P 2.512063 4.521125 5.694163 3.299457 4.173810 11 P 2.512064 3.202150 4.064797 3.225754 4.083845 12 Cl 4.032463 5.812033 6.896512 4.923290 5.713614 13 Cl 4.121920 5.994306 7.125111 3.719443 4.005413 14 Cl 4.079548 5.937584 7.068390 5.151457 6.021274 15 Cl 4.079372 5.171285 6.059666 3.953270 4.375541 16 Cl 4.032591 3.574283 3.847346 4.108316 4.595382 17 Cl 4.121967 4.651923 5.328473 5.378525 6.304695 6 7 8 9 10 6 C 0.000000 7 O 1.175673 0.000000 8 C 2.871257 3.790034 0.000000 9 O 3.782172 4.512122 1.173111 0.000000 10 P 3.202078 4.064677 3.225768 4.083902 0.000000 11 P 4.521130 5.694172 3.299448 4.173837 3.679230 12 Cl 3.574328 3.847441 4.107556 4.594402 2.239873 13 Cl 4.651136 5.327372 5.378573 6.304807 2.236195 14 Cl 5.171660 6.060073 3.954083 4.376684 2.239805 15 Cl 5.937310 7.068074 5.151779 6.021824 4.087087 16 Cl 5.812224 6.896741 4.922828 5.712953 5.758528 17 Cl 5.994404 7.125235 3.719603 4.005697 4.839823 11 12 13 14 15 11 P 0.000000 12 Cl 5.758243 0.000000 13 Cl 4.840571 3.413188 0.000000 14 Cl 4.086797 3.403623 3.433223 0.000000 15 Cl 2.239808 6.310920 4.234666 4.073919 0.000000 16 Cl 2.239868 7.803700 6.636642 6.310600 3.403641 17 Cl 2.236196 6.635250 6.304342 4.233465 3.433248 16 17 16 Cl 0.000000 17 Cl 3.413159 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 1.042158 -0.000007 2 6 0 1.383310 2.500672 -0.077496 3 8 0 2.159113 3.382496 -0.129677 4 6 0 0.097405 1.071725 2.055222 5 8 0 0.151252 1.130860 3.225602 6 6 0 -1.383412 2.500566 0.077523 7 8 0 -2.159321 3.382296 0.129720 8 6 0 -0.097375 1.071733 -2.055236 9 8 0 -0.151212 1.130967 -3.225613 10 15 0 -1.839360 -0.668508 0.028661 11 15 0 1.839423 -0.668451 -0.028680 12 17 0 -3.835793 0.023755 -0.714344 13 17 0 -2.474487 -1.613281 1.953391 14 17 0 -1.607611 -2.492764 -1.250053 15 17 0 1.608068 -2.491949 1.251191 16 17 0 3.836263 0.024053 0.712993 17 17 0 2.473599 -1.614365 -1.953164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316218 0.1748455 0.1495748 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 996.6147001171 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= 12227. 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) = -623.577071958 A.U. after 18 cycles Convg = 0.2036D-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= 12227. 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 3.00D+00. 51 vectors produced by pass 2 Test12= 1.10D-14 1.85D-09 XBig12= 1.96D+00 2.23D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 1.80D-02 2.54D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 7.90D-05 2.10D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 1.39D-07 6.19D-05. 30 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 2.69D-10 3.69D-06. 6 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 4.09D-13 1.51D-07. 3 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 5.74D-16 6.19D-09. Inverted reduced A of dimension 345 with in-core refinement. Isotropic polarizability for W= 0.000000 231.54 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 -19.27747 -19.27747 -10.37013 Alpha occ. eigenvalues -- -10.37013 -10.36915 -10.36915 -2.52823 -1.55592 Alpha occ. eigenvalues -- -1.55553 -1.55323 -1.20004 -1.19934 -1.19425 Alpha occ. eigenvalues -- -1.19365 -0.90609 -0.90424 -0.85186 -0.85163 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60259 -0.59875 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50941 -0.50317 -0.50112 -0.49654 Alpha occ. eigenvalues -- -0.49414 -0.49193 -0.48892 -0.48684 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37983 -0.37950 -0.37612 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36010 -0.35820 -0.35707 -0.35562 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35126 -0.29474 -0.29375 Alpha occ. eigenvalues -- -0.29329 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13172 -0.12985 Alpha virt. eigenvalues -- -0.12587 -0.09879 -0.09818 -0.06681 -0.06491 Alpha virt. eigenvalues -- -0.05928 -0.04774 -0.03321 -0.03177 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01556 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17513 0.20348 0.21440 0.21962 0.24193 Alpha virt. eigenvalues -- 0.24424 0.27065 0.28818 0.29064 0.30728 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35757 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42701 0.45912 0.47470 0.47539 Alpha virt. eigenvalues -- 0.47954 0.49207 0.51454 0.52552 0.52707 Alpha virt. eigenvalues -- 0.56707 0.57113 0.57417 0.62460 0.62881 Alpha virt. eigenvalues -- 0.63731 0.63920 0.64764 0.65390 0.65604 Alpha virt. eigenvalues -- 0.66646 0.67118 0.67697 0.68676 0.69284 Alpha virt. eigenvalues -- 0.70516 0.71565 0.71662 0.72332 0.72472 Alpha virt. eigenvalues -- 0.73334 0.75738 0.76855 0.77032 0.78512 Alpha virt. eigenvalues -- 0.79533 0.79791 0.79951 0.82039 0.82680 Alpha virt. eigenvalues -- 0.83240 0.86248 0.89190 0.89951 0.91645 Alpha virt. eigenvalues -- 0.93951 1.19156 1.19829 1.23418 1.63285 Alpha virt. eigenvalues -- 1.74867 1.76749 1.77347 5.93368 6.26396 Alpha virt. eigenvalues -- 6.32631 6.39271 6.84736 7.80021 12.49293 Alpha virt. eigenvalues -- 15.33207 17.56854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167343 -0.017992 0.007012 -0.033390 0.009024 -0.017963 2 C -0.017992 5.433698 0.585599 -0.010020 0.000008 -0.018614 3 O 0.007012 0.585599 7.494519 -0.000032 0.000035 -0.000444 4 C -0.033390 -0.010020 -0.000032 5.385388 0.593916 -0.010899 5 O 0.009024 0.000008 0.000035 0.593916 7.481991 -0.000203 6 C -0.017963 -0.018614 -0.000444 -0.010899 -0.000203 5.433661 7 O 0.007013 -0.000444 0.000067 -0.000423 0.000048 0.585596 8 C -0.033375 -0.010901 -0.000423 -0.009486 0.000014 -0.010015 9 O 0.009024 -0.000203 0.000048 0.000014 0.000000 0.000008 10 P -0.015755 -0.007430 0.000025 0.009827 -0.001105 0.001708 11 P -0.015776 0.001715 -0.001250 0.007021 -0.001124 -0.007431 12 Cl -0.042572 0.000173 0.000000 -0.000227 0.000001 -0.000305 13 Cl -0.041243 0.000114 0.000000 -0.000951 0.000161 0.000246 14 Cl -0.044324 0.000127 0.000000 -0.000044 0.000000 0.000087 15 Cl -0.044327 0.000087 0.000000 -0.000865 0.000095 0.000128 16 Cl -0.042564 -0.000304 0.000047 -0.001106 0.000069 0.000172 17 Cl -0.041240 0.000246 0.000003 -0.000043 0.000000 0.000114 7 8 9 10 11 12 1 Mo 0.007013 -0.033375 0.009024 -0.015755 -0.015776 -0.042572 2 C -0.000444 -0.010901 -0.000203 -0.007430 0.001715 0.000173 3 O 0.000067 -0.000423 0.000048 0.000025 -0.001250 0.000000 4 C -0.000423 -0.009486 0.000014 0.009827 0.007021 -0.000227 5 O 0.000048 0.000014 0.000000 -0.001105 -0.001124 0.000001 6 C 0.585596 -0.010015 0.000008 0.001708 -0.007431 -0.000305 7 O 7.494523 -0.000032 0.000035 -0.001250 0.000025 0.000047 8 C -0.000032 5.385370 0.593914 0.007020 0.009827 -0.001107 9 O 0.000035 0.593914 7.481999 -0.001124 -0.001105 0.000069 10 P -0.001250 0.007020 -0.001124 4.220370 0.001821 0.156386 11 P 0.000025 0.009827 -0.001105 0.001821 4.220388 0.000061 12 Cl 0.000047 -0.001107 0.000069 0.156386 0.000061 7.077908 13 Cl 0.000003 -0.000043 0.000000 0.159406 -0.000308 -0.034006 14 Cl 0.000000 -0.000863 0.000094 0.154999 -0.001861 -0.034086 15 Cl 0.000000 -0.000044 0.000000 -0.001859 0.154992 0.000000 16 Cl 0.000000 -0.000228 0.000001 0.000061 0.156393 0.000000 17 Cl 0.000000 -0.000949 0.000161 -0.000310 0.159403 0.000000 13 14 15 16 17 1 Mo -0.041243 -0.044324 -0.044327 -0.042564 -0.041240 2 C 0.000114 0.000127 0.000087 -0.000304 0.000246 3 O 0.000000 0.000000 0.000000 0.000047 0.000003 4 C -0.000951 -0.000044 -0.000865 -0.001106 -0.000043 5 O 0.000161 0.000000 0.000095 0.000069 0.000000 6 C 0.000246 0.000087 0.000128 0.000172 0.000114 7 O 0.000003 0.000000 0.000000 0.000000 0.000000 8 C -0.000043 -0.000863 -0.000044 -0.000228 -0.000949 9 O 0.000000 0.000094 0.000000 0.000001 0.000161 10 P 0.159406 0.154999 -0.001859 0.000061 -0.000310 11 P -0.000308 -0.001861 0.154992 0.156393 0.159403 12 Cl -0.034006 -0.034086 0.000000 0.000000 0.000000 13 Cl 7.063973 -0.032105 0.000036 0.000000 0.000000 14 Cl -0.032105 7.080458 -0.000046 0.000000 0.000036 15 Cl 0.000036 -0.000046 7.080471 -0.034085 -0.032102 16 Cl 0.000000 0.000000 -0.034085 7.077882 -0.034010 17 Cl 0.000000 0.000036 -0.032102 -0.034010 7.063970 Mulliken atomic charges: 1 1 Mo 0.191106 2 C 0.044141 3 O -0.085207 4 C 0.071320 5 O -0.082929 6 C 0.044152 7 O -0.085209 8 C 0.071321 9 O -0.082935 10 P 0.317212 11 P 0.317209 12 Cl -0.122341 13 Cl -0.115282 14 Cl -0.122472 15 Cl -0.122480 16 Cl -0.122329 17 Cl -0.115279 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191106 2 C 0.044141 3 O -0.085207 4 C 0.071320 5 O -0.082929 6 C 0.044152 7 O -0.085209 8 C 0.071321 9 O -0.082935 10 P 0.317212 11 P 0.317209 12 Cl -0.122341 13 Cl -0.115282 14 Cl -0.122472 15 Cl -0.122480 16 Cl -0.122329 17 Cl -0.115279 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.475271 2 C 1.240881 3 O -0.834322 4 C 1.141149 5 O -0.735882 6 C 1.240875 7 O -0.834321 8 C 1.141170 9 O -0.735904 10 P 1.761574 11 P 1.761576 12 Cl -0.451726 13 Cl -0.448942 14 Cl -0.435092 15 Cl -0.435099 16 Cl -0.451731 17 Cl -0.448936 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.475271 2 C 1.240881 3 O -0.834322 4 C 1.141149 5 O -0.735882 6 C 1.240875 7 O -0.834321 8 C 1.141170 9 O -0.735904 10 P 1.761574 11 P 1.761576 12 Cl -0.451726 13 Cl -0.448942 14 Cl -0.435092 15 Cl -0.435099 16 Cl -0.451731 17 Cl -0.448936 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4657.2964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 1.3101 Z= 0.0000 Tot= 1.3101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0812 YY= -173.3862 ZZ= -173.1411 XY= 0.0002 XZ= -0.5386 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5450 YY= 1.1500 ZZ= 1.3950 XY= 0.0002 XZ= -0.5386 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= 4.3802 ZZZ= -0.0009 XYY= -0.0010 XXY= -0.5730 XXZ= 0.0011 XZZ= 0.0011 YZZ= 4.9576 YYZ= 0.0008 XYZ= 0.2285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.3288 YYYY= -3090.8847 ZZZZ= -2111.4460 XXXY= 0.0064 XXXZ= 1.1866 YYYX= -0.0099 YYYZ= 0.0047 ZZZX= -9.2973 ZZZY= 0.0044 XXYY= -1340.8100 XXZZ= -1087.1697 YYZZ= -815.2717 XXYZ= -0.0006 YYXZ= 1.9465 ZZXY= 0.0019 N-N= 9.966147001171D+02 E-N=-3.396139772658D+03 KE= 5.115410062593D+02 Exact polarizability: 250.258 0.001 231.727 0.846 0.000 212.636 Approx polarizability: 461.389 0.001 471.922 3.392 0.000 493.247 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 --- -1.7612 -0.0006 -0.0004 -0.0004 1.0293 1.4995 Low frequencies --- 10.7579 17.6188 42.0503 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 -- 10.7411 17.6188 42.0503 Red. masses -- 29.7734 32.3082 19.3439 Frc consts -- 0.0020 0.0059 0.0202 IR Inten -- 0.0264 0.0074 0.0048 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 0.03 0.00 2 6 -0.02 0.03 0.15 0.00 -0.02 -0.08 0.02 0.02 0.22 3 8 -0.04 0.05 0.21 0.00 -0.02 -0.13 0.04 0.02 0.41 4 6 0.00 -0.12 0.06 0.11 -0.03 -0.01 -0.21 0.06 0.01 5 8 0.01 -0.19 0.07 0.17 -0.03 -0.01 -0.34 0.09 0.01 6 6 -0.02 -0.03 0.15 0.00 -0.02 0.08 -0.02 0.02 -0.22 7 8 -0.04 -0.05 0.21 0.00 -0.02 0.12 -0.04 0.02 -0.41 8 6 0.00 0.12 0.06 -0.11 -0.03 0.00 0.21 0.06 -0.01 9 8 0.01 0.19 0.07 -0.17 -0.03 0.01 0.34 0.09 -0.01 10 15 0.01 -0.01 -0.04 -0.02 0.00 0.07 0.03 0.00 0.02 11 15 0.01 0.01 -0.04 0.02 0.00 -0.07 -0.03 0.00 -0.02 12 17 0.13 -0.05 -0.40 0.09 -0.04 -0.25 -0.04 -0.13 0.08 13 17 -0.27 0.20 -0.03 -0.24 0.32 0.15 0.16 0.11 0.12 14 17 0.15 -0.15 0.18 0.05 -0.20 0.36 0.02 -0.09 0.14 15 17 0.15 0.15 0.18 -0.05 -0.20 -0.36 -0.02 -0.09 -0.14 16 17 0.13 0.05 -0.39 -0.09 -0.04 0.25 0.04 -0.13 -0.08 17 17 -0.27 -0.19 -0.03 0.25 0.32 -0.15 -0.16 0.11 -0.12 4 5 6 A A A Frequencies -- 44.4319 56.2271 66.6689 Red. masses -- 28.2366 22.6549 17.5916 Frc consts -- 0.0328 0.0422 0.0461 IR Inten -- 0.1031 0.8285 0.2246 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 -0.10 -0.07 0.08 0.06 0.16 -0.18 0.01 3 8 0.08 0.03 -0.18 -0.13 0.15 0.20 0.33 -0.32 0.04 4 6 0.11 0.17 -0.01 0.07 -0.21 -0.12 -0.15 -0.11 -0.03 5 8 0.17 0.24 -0.01 0.15 -0.37 -0.12 -0.31 -0.20 -0.02 6 6 -0.04 0.07 0.10 -0.07 -0.08 0.06 0.16 0.18 0.01 7 8 -0.08 0.03 0.18 -0.13 -0.15 0.20 0.33 0.32 0.04 8 6 -0.11 0.17 0.01 0.07 0.21 -0.12 -0.15 0.11 -0.03 9 8 -0.17 0.24 0.01 0.15 0.37 -0.12 -0.31 0.20 -0.02 10 15 0.12 -0.01 0.00 0.02 -0.01 -0.08 -0.04 0.02 -0.02 11 15 -0.12 -0.01 0.00 0.02 0.01 -0.08 -0.04 -0.02 -0.02 12 17 0.07 -0.27 -0.08 -0.05 -0.02 0.09 -0.11 -0.15 0.01 13 17 0.19 -0.09 -0.02 0.20 0.19 0.08 0.08 0.03 0.02 14 17 0.41 0.02 0.01 -0.19 -0.14 0.06 0.09 -0.01 0.05 15 17 -0.41 0.02 -0.01 -0.19 0.14 0.06 0.09 0.01 0.05 16 17 -0.07 -0.27 0.08 -0.05 0.02 0.09 -0.11 0.15 0.01 17 17 -0.19 -0.09 0.02 0.20 -0.19 0.08 0.08 -0.03 0.02 7 8 9 A A A Frequencies -- 78.3303 80.8644 86.2177 Red. masses -- 17.1880 19.5463 16.0794 Frc consts -- 0.0621 0.0753 0.0704 IR Inten -- 0.2443 0.4675 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 0.06 -0.12 -0.05 0.00 0.01 0.47 4 6 -0.03 0.21 0.00 0.20 -0.02 0.00 0.18 0.05 -0.01 5 8 -0.07 0.57 -0.02 0.57 -0.06 -0.01 0.42 0.14 -0.02 6 6 -0.05 -0.10 0.05 0.01 0.07 -0.01 0.00 -0.01 -0.18 7 8 -0.13 -0.18 0.13 0.06 0.12 -0.05 0.00 0.01 -0.47 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 0.57 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 0.04 11 15 0.02 -0.06 0.03 -0.11 -0.04 0.01 0.01 -0.02 -0.04 12 17 0.00 0.02 -0.01 -0.19 -0.17 0.01 0.02 0.02 0.00 13 17 -0.04 -0.03 -0.02 -0.08 -0.01 0.00 -0.09 -0.08 -0.02 14 17 -0.16 -0.09 -0.01 0.09 0.07 0.00 0.00 0.01 -0.01 15 17 0.15 -0.09 0.01 0.09 -0.07 0.00 0.00 0.01 0.01 16 17 0.00 0.02 0.01 -0.19 0.17 0.01 -0.02 0.02 0.00 17 17 0.04 -0.03 0.02 -0.08 0.01 0.00 0.09 -0.08 0.02 10 11 12 A A A Frequencies -- 92.6361 97.6378 97.9395 Red. masses -- 17.0886 27.5383 17.4422 Frc consts -- 0.0864 0.1547 0.0986 IR Inten -- 0.4118 0.0653 0.2572 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 -0.39 0.04 4 6 -0.01 0.16 -0.05 -0.06 -0.05 0.01 0.02 -0.04 0.00 5 8 0.01 0.43 -0.06 -0.16 -0.12 0.01 0.06 -0.14 0.00 6 6 0.01 0.01 0.16 -0.07 -0.09 -0.04 -0.18 -0.14 -0.02 7 8 0.03 0.01 0.47 -0.24 -0.23 -0.10 -0.46 -0.39 -0.04 8 6 -0.01 -0.16 -0.05 -0.05 0.05 0.01 -0.02 -0.04 0.00 9 8 0.01 -0.43 -0.06 -0.16 0.12 0.01 -0.06 -0.14 0.00 10 15 -0.02 0.03 -0.06 -0.01 0.19 0.02 -0.03 0.07 -0.01 11 15 -0.02 -0.03 -0.06 -0.01 -0.19 0.02 0.03 0.07 0.01 12 17 -0.06 -0.07 -0.05 -0.08 0.02 0.05 -0.08 -0.03 0.01 13 17 0.08 0.10 0.00 0.04 0.28 0.07 0.00 0.13 0.02 14 17 0.01 0.03 -0.06 0.29 0.31 -0.09 0.03 0.12 -0.06 15 17 0.01 -0.03 -0.06 0.28 -0.31 -0.09 -0.03 0.12 0.06 16 17 -0.06 0.07 -0.05 -0.08 -0.02 0.05 0.08 -0.03 -0.01 17 17 0.08 -0.10 0.00 0.04 -0.28 0.07 0.00 0.13 -0.02 13 14 15 A A A Frequencies -- 99.0360 104.8219 121.4526 Red. masses -- 31.4101 30.4182 29.3512 Frc consts -- 0.1815 0.1969 0.2551 IR Inten -- 0.0060 0.0089 0.5494 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 0.21 2 6 0.01 0.01 0.02 0.07 -0.05 0.01 0.00 -0.02 0.04 3 8 0.02 0.00 0.02 0.21 -0.16 0.04 0.00 -0.04 -0.28 4 6 0.08 -0.04 0.00 -0.05 -0.01 0.00 0.00 0.02 0.25 5 8 0.25 -0.11 -0.01 -0.15 -0.07 0.01 0.01 0.05 0.25 6 6 -0.01 0.01 -0.03 -0.07 -0.05 -0.01 0.00 0.02 0.04 7 8 -0.02 0.00 -0.02 -0.21 -0.16 -0.04 0.00 0.04 -0.28 8 6 -0.08 -0.04 0.00 0.05 -0.01 0.00 0.00 -0.02 0.25 9 8 -0.25 -0.11 0.01 0.15 -0.07 -0.01 0.01 -0.05 0.25 10 15 0.11 -0.02 -0.18 0.17 -0.03 0.12 0.00 -0.01 -0.05 11 15 -0.11 -0.02 0.18 -0.17 -0.03 -0.12 0.00 0.01 -0.05 12 17 0.17 0.07 -0.24 0.35 0.38 0.06 0.01 -0.18 -0.25 13 17 0.43 0.15 -0.02 0.03 -0.18 0.00 0.23 0.14 0.09 14 17 -0.23 -0.14 -0.10 0.15 -0.05 0.16 -0.24 0.04 -0.18 15 17 0.23 -0.14 0.09 -0.15 -0.05 -0.16 -0.24 -0.04 -0.18 16 17 -0.17 0.07 0.24 -0.35 0.38 -0.06 0.01 0.18 -0.25 17 17 -0.43 0.14 0.02 -0.03 -0.18 0.00 0.23 -0.14 0.09 16 17 18 A A A Frequencies -- 139.1521 143.5438 165.4428 Red. masses -- 33.0946 34.7023 33.3622 Frc consts -- 0.3776 0.4213 0.5380 IR Inten -- 0.7361 1.3071 0.0004 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 -0.04 3 8 0.27 0.05 -0.03 0.07 0.18 -0.01 0.01 0.01 0.05 4 6 0.00 0.10 0.00 0.10 0.00 0.01 0.01 0.00 0.00 5 8 0.01 -0.19 0.02 -0.15 0.00 0.02 -0.14 0.01 0.00 6 6 -0.10 0.20 0.01 0.17 -0.09 0.00 0.00 0.01 0.04 7 8 -0.27 0.05 0.03 0.07 -0.18 -0.01 -0.01 0.01 -0.05 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 0.14 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 0.21 0.17 -0.16 -0.28 13 17 -0.01 -0.30 -0.17 -0.34 0.13 -0.02 0.00 -0.16 0.31 14 17 -0.22 -0.13 0.26 -0.12 -0.03 -0.19 -0.20 0.29 -0.07 15 17 0.22 -0.13 -0.26 -0.12 0.03 -0.19 0.20 0.29 0.07 16 17 0.12 -0.08 0.09 -0.05 0.33 0.21 -0.17 -0.16 0.28 17 17 0.01 -0.30 0.17 -0.34 -0.13 -0.02 0.00 -0.16 -0.31 19 20 21 A A A Frequencies -- 169.8657 175.7412 177.4565 Red. masses -- 30.9315 30.1999 32.8762 Frc consts -- 0.5259 0.5495 0.6100 IR Inten -- 0.0664 0.7035 0.0018 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 0.11 0.00 0.03 -0.01 -0.02 0.19 0.00 0.09 0.00 5 8 -0.14 0.02 0.04 0.01 0.13 0.18 0.00 -0.11 0.01 6 6 0.20 -0.06 0.01 -0.02 0.00 0.11 -0.03 0.18 0.01 7 8 -0.06 -0.29 -0.01 -0.01 0.03 -0.17 -0.14 0.09 0.00 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 -0.23 -0.06 -0.13 -0.16 0.13 0.20 0.26 -0.19 0.22 13 17 0.10 -0.19 -0.18 0.05 0.17 -0.27 -0.23 0.13 0.01 14 17 -0.10 0.06 0.29 0.14 -0.27 0.02 -0.12 -0.13 -0.24 15 17 -0.10 -0.06 0.29 0.14 0.27 0.02 0.12 -0.13 0.24 16 17 -0.23 0.06 -0.13 -0.16 -0.13 0.20 -0.26 -0.19 -0.22 17 17 0.10 0.19 -0.18 0.05 -0.17 -0.27 0.23 0.13 -0.01 22 23 24 A A A Frequencies -- 234.9548 235.5146 378.0607 Red. masses -- 34.3045 34.1338 13.5563 Frc consts -- 1.1158 1.1155 1.1416 IR Inten -- 12.8146 28.8358 11.5314 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 0.08 0.00 -0.09 0.00 0.00 0.01 0.51 0.17 5 8 0.00 -0.05 0.01 0.05 0.00 -0.01 0.01 -0.20 0.22 6 6 0.00 0.11 0.00 -0.12 0.02 0.01 -0.02 0.00 -0.31 7 8 -0.09 0.04 0.01 -0.02 0.12 0.00 0.01 0.00 0.14 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 -0.23 0.01 0.27 -0.22 0.01 0.01 0.00 0.05 12 17 -0.18 0.22 -0.10 0.24 -0.21 0.13 -0.02 0.01 -0.01 13 17 0.00 -0.06 0.34 -0.02 0.07 -0.33 0.02 0.03 -0.05 14 17 0.16 -0.24 -0.23 -0.16 0.18 0.18 0.00 -0.03 -0.02 15 17 -0.16 -0.24 0.23 -0.16 -0.18 0.18 0.00 0.03 -0.02 16 17 0.18 0.22 0.10 0.24 0.21 0.13 -0.02 -0.01 -0.01 17 17 0.00 -0.06 -0.34 -0.02 -0.07 -0.33 0.02 -0.03 -0.05 25 26 27 A A A Frequencies -- 378.8610 396.0071 396.2731 Red. masses -- 13.8996 29.6211 22.0269 Frc consts -- 1.1755 2.7369 2.0379 IR Inten -- 0.0064 13.3122 8.8333 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.07 0.00 -0.06 0.00 0.00 0.19 2 6 -0.01 0.00 -0.28 0.17 -0.01 -0.05 0.03 -0.02 0.11 3 8 0.01 0.01 0.13 0.03 0.12 0.01 -0.01 0.01 -0.04 4 6 0.56 0.00 -0.05 -0.03 -0.11 0.12 -0.02 0.27 -0.35 5 8 -0.23 0.00 -0.02 0.02 0.05 0.12 -0.01 -0.11 -0.34 6 6 0.01 0.00 0.28 0.17 0.01 -0.05 0.03 0.02 0.11 7 8 -0.01 0.01 -0.13 0.03 -0.12 0.01 -0.01 -0.01 -0.04 8 6 -0.56 0.00 0.05 -0.03 0.11 0.12 -0.02 -0.27 -0.35 9 8 0.23 0.00 0.02 0.02 -0.05 0.12 -0.01 0.11 -0.34 10 15 0.00 -0.01 0.12 -0.11 0.49 -0.07 0.03 0.13 0.26 11 15 0.00 -0.01 -0.12 -0.11 -0.49 -0.07 0.03 -0.13 0.26 12 17 -0.04 0.01 -0.01 0.17 -0.07 0.06 -0.06 0.01 -0.03 13 17 0.03 0.05 -0.09 -0.06 -0.10 0.15 0.03 0.04 -0.10 14 17 0.00 -0.05 -0.04 0.02 -0.24 -0.15 0.01 -0.16 -0.12 15 17 0.00 -0.05 0.04 0.02 0.24 -0.15 0.01 0.16 -0.12 16 17 0.04 0.01 0.01 0.17 0.07 0.06 -0.06 -0.01 -0.03 17 17 -0.03 0.05 0.09 -0.06 0.10 0.15 0.03 -0.04 -0.10 28 29 30 A A A Frequencies -- 404.9550 407.8549 410.3284 Red. masses -- 14.6500 22.3775 26.5666 Frc consts -- 1.4155 2.1932 2.6354 IR Inten -- 1.9263 273.8003 8.4064 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 0.19 0.00 4 6 0.10 0.05 0.45 -0.06 -0.05 0.04 0.00 -0.05 0.16 5 8 -0.01 0.00 0.49 0.02 0.02 0.03 0.01 0.02 0.16 6 6 0.10 -0.07 0.04 -0.10 -0.41 -0.01 -0.22 0.11 0.02 7 8 0.07 -0.09 -0.03 0.28 -0.10 -0.01 -0.13 0.19 0.00 8 6 -0.10 0.05 -0.45 -0.06 0.05 0.04 0.00 -0.05 -0.16 9 8 0.01 0.00 -0.49 0.02 -0.02 0.03 -0.01 0.02 -0.16 10 15 -0.04 0.06 -0.07 0.37 0.08 0.00 0.45 -0.13 0.01 11 15 0.04 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 -0.01 -0.02 0.03 -0.05 -0.06 0.10 -0.04 -0.03 0.06 14 17 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.06 0.03 15 17 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.06 -0.03 16 17 -0.04 -0.02 -0.02 -0.23 -0.06 -0.08 0.29 0.09 0.10 17 17 0.01 -0.02 -0.03 -0.05 0.06 0.10 0.04 -0.03 -0.06 31 32 33 A A A Frequencies -- 418.9445 424.7104 431.7566 Red. masses -- 25.7972 17.6563 25.1723 Frc consts -- 2.6677 1.8764 2.7647 IR Inten -- 1.6912 76.7845 241.2949 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 -0.04 3 8 -0.01 -0.01 -0.09 0.35 0.24 -0.02 0.18 0.23 0.00 4 6 -0.27 -0.01 0.14 -0.09 0.08 -0.04 0.02 -0.19 0.01 5 8 0.10 0.01 0.13 0.03 -0.03 -0.05 -0.01 0.07 -0.01 6 6 0.00 0.00 -0.20 0.08 -0.45 0.01 -0.26 0.14 0.04 7 8 0.01 -0.01 0.09 0.35 -0.24 -0.02 -0.18 0.23 0.00 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 -0.04 0.11 -0.03 0.04 0.05 -0.04 0.02 13 17 0.07 0.09 -0.21 0.03 0.03 -0.06 -0.04 -0.08 0.12 14 17 0.01 -0.15 -0.12 0.01 0.05 0.03 0.02 -0.20 -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 0.02 0.04 0.11 0.03 0.04 -0.05 -0.04 -0.02 17 17 -0.07 0.09 0.21 0.03 -0.03 -0.06 0.04 -0.08 -0.12 34 35 36 A A A Frequencies -- 436.8017 458.7814 465.4051 Red. masses -- 22.5509 19.9610 14.0114 Frc consts -- 2.5350 2.4754 1.7881 IR Inten -- 152.7049 45.8288 37.9601 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 0.03 0.05 0.01 -0.25 -0.31 0.01 -0.05 0.24 0.00 4 6 -0.03 -0.42 0.20 0.00 0.15 -0.12 -0.28 0.02 0.00 5 8 0.02 0.14 0.18 -0.01 -0.06 -0.13 0.10 -0.01 -0.01 6 6 0.04 -0.03 -0.08 0.31 -0.20 -0.02 0.51 0.26 -0.02 7 8 0.03 -0.05 0.01 0.25 -0.31 -0.01 -0.05 -0.24 0.00 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 0.06 0.09 -0.18 -0.04 -0.06 0.09 -0.01 0.00 0.01 14 17 0.01 -0.08 -0.08 -0.01 -0.10 -0.06 -0.01 0.02 0.01 15 17 0.01 0.08 -0.08 0.01 -0.10 0.06 -0.01 -0.02 0.01 16 17 -0.04 -0.02 -0.03 0.10 0.01 0.03 -0.03 -0.02 -0.01 17 17 0.06 -0.09 -0.18 0.04 -0.06 -0.09 -0.01 0.00 0.01 37 38 39 A A A Frequencies -- 514.1508 529.7999 563.7603 Red. masses -- 12.3710 12.3841 14.5706 Frc consts -- 1.9268 2.0480 2.7285 IR Inten -- 0.0188 0.2967 82.0328 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 0.08 -0.02 0.59 0.40 -0.35 -0.07 0.05 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 0.32 0.04 -0.02 -0.04 0.41 -0.02 0.03 0.25 0.07 5 8 -0.09 -0.01 0.01 0.01 -0.13 0.01 0.00 -0.06 0.09 6 6 -0.08 -0.02 -0.59 -0.40 -0.35 0.07 0.05 0.00 0.61 7 8 0.02 0.01 0.19 0.11 0.11 -0.02 -0.01 0.00 -0.18 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.01 0.00 0.00 -0.01 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 17 17 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 580.0628 597.6240 1945.3077 Red. masses -- 14.4268 14.5885 13.3562 Frc consts -- 2.8600 3.0699 29.7789 IR Inten -- 92.7461 105.3184 762.8664 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 0.37 0.43 -0.03 3 8 0.01 0.09 0.01 -0.14 0.02 0.01 -0.27 -0.31 0.02 4 6 0.64 -0.02 -0.03 0.01 -0.51 0.02 0.00 0.00 0.08 5 8 -0.19 0.00 0.01 0.00 0.15 -0.01 0.00 0.00 -0.06 6 6 0.17 0.06 -0.04 -0.27 -0.33 0.01 0.37 -0.43 -0.03 7 8 0.01 -0.09 0.01 0.14 0.02 -0.01 -0.27 0.31 0.02 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 0.01 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 -- 1948.6703 1958.3617 2023.3157 Red. masses -- 13.4083 13.3437 13.2994 Frc consts -- 29.9986 30.1518 32.0781 IR Inten -- 1498.3729 632.8057 597.7690 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 0.03 0.03 0.56 -0.02 -0.02 -0.32 -0.02 -0.02 -0.48 5 8 -0.02 -0.02 -0.41 0.01 0.01 0.23 0.02 0.02 0.33 6 6 -0.06 0.06 0.00 -0.31 0.36 0.02 0.22 -0.25 -0.01 7 8 0.04 -0.05 0.00 0.22 -0.25 -0.01 -0.15 0.17 0.01 8 6 0.03 -0.03 0.56 0.02 -0.02 0.32 0.02 -0.02 0.48 9 8 -0.02 0.02 -0.41 -0.01 0.01 -0.23 -0.02 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 -- 7791.75963******************** X 1.00000 0.00000 0.00022 Y 0.00000 1.00000 0.00000 Z -0.00022 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) 0.01112 0.00839 0.00718 Rotational constants (GHZ): 0.23162 0.17485 0.14957 Zero-point vibrational energy 111301.4 (Joules/Mol) 26.60167 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.45 25.35 60.50 63.93 80.90 (Kelvin) 95.92 112.70 116.35 124.05 133.28 140.48 140.91 142.49 150.82 174.74 200.21 206.53 238.03 244.40 252.85 255.32 338.05 338.85 543.94 545.10 569.77 570.15 582.64 586.81 590.37 602.77 611.06 621.20 628.46 660.08 669.61 739.75 762.26 811.12 834.58 859.85 2798.86 2803.70 2817.64 2911.10 Zero-point correction= 0.042392 (Hartree/Particle) Thermal correction to Energy= 0.066585 Thermal correction to Enthalpy= 0.067529 Thermal correction to Gibbs Free Energy= -0.017469 Sum of electronic and zero-point Energies= -623.534679 Sum of electronic and thermal Energies= -623.510487 Sum of electronic and thermal Enthalpies= -623.509543 Sum of electronic and thermal Free Energies= -623.594541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.783 74.643 178.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.227 Vibrational 40.005 68.681 99.264 Vibration 1 0.593 1.987 7.869 Vibration 2 0.593 1.986 6.886 Vibration 3 0.595 1.980 5.160 Vibration 4 0.595 1.980 5.051 Vibration 5 0.596 1.975 4.585 Vibration 6 0.598 1.970 4.249 Vibration 7 0.600 1.964 3.932 Vibration 8 0.600 1.962 3.870 Vibration 9 0.601 1.959 3.744 Vibration 10 0.602 1.954 3.604 Vibration 11 0.603 1.951 3.501 Vibration 12 0.603 1.951 3.495 Vibration 13 0.604 1.950 3.473 Vibration 14 0.605 1.945 3.363 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 2.487 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 0.977 Vibration 27 0.763 1.478 0.976 Vibration 28 0.770 1.459 0.945 Vibration 29 0.772 1.453 0.934 Vibration 30 0.774 1.448 0.925 Vibration 31 0.782 1.429 0.896 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 1.341 0.770 Vibration 36 0.823 1.327 0.751 Vibration 37 0.869 1.219 0.624 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 0.108478D+09 8.035343 18.502062 Total V=0 0.342358D+28 27.534480 63.400483 Vib (Bot) 0.234139D-07 -7.630526 -17.569936 Vib (Bot) 1 0.192906D+02 1.285345 2.959617 Vib (Bot) 2 0.117580D+02 1.070334 2.464534 Vib (Bot) 3 0.491957D+01 0.691927 1.593222 Vib (Bot) 4 0.465495D+01 0.667915 1.537932 Vib (Bot) 5 0.367421D+01 0.565164 1.301339 Vib (Bot) 6 0.309491D+01 0.490647 1.129757 Vib (Bot) 7 0.262984D+01 0.419930 0.966924 Vib (Bot) 8 0.254643D+01 0.405933 0.934694 Vib (Bot) 9 0.238626D+01 0.377717 0.869726 Vib (Bot) 10 0.221846D+01 0.346052 0.796813 Vib (Bot) 11 0.210288D+01 0.322814 0.743307 Vib (Bot) 12 0.209628D+01 0.321449 0.740164 Vib (Bot) 13 0.207264D+01 0.316524 0.728822 Vib (Bot) 14 0.195600D+01 0.291370 0.670903 Vib (Bot) 15 0.168204D+01 0.225837 0.520008 Vib (Bot) 16 0.146158D+01 0.164823 0.379519 Vib (Bot) 17 0.141517D+01 0.150809 0.347251 Vib (Bot) 18 0.121989D+01 0.086321 0.198760 Vib (Bot) 19 0.118644D+01 0.074244 0.170954 Vib (Bot) 20 0.114454D+01 0.058631 0.135002 Vib (Bot) 21 0.113282D+01 0.054160 0.124708 Vib (Bot) 22 0.836449D+00 -0.077561 -0.178590 Vib (Bot) 23 0.834251D+00 -0.078703 -0.181220 Vib (Bot) 24 0.478892D+00 -0.319762 -0.736279 Vib (Bot) 25 0.477614D+00 -0.320923 -0.738951 Vib (Bot) 26 0.451395D+00 -0.345443 -0.795412 Vib (Bot) 27 0.451005D+00 -0.345818 -0.796276 Vib (Bot) 28 0.438537D+00 -0.357994 -0.824312 Vib (Bot) 29 0.434482D+00 -0.362028 -0.833600 Vib (Bot) 30 0.431066D+00 -0.365456 -0.841493 Vib (Bot) 31 0.419461D+00 -0.377308 -0.868784 Vib (Bot) 32 0.411940D+00 -0.385166 -0.886877 Vib (Bot) 33 0.403004D+00 -0.394690 -0.908808 Vib (Bot) 34 0.396771D+00 -0.401460 -0.924395 Vib (Bot) 35 0.371112D+00 -0.430495 -0.991251 Vib (Bot) 36 0.363824D+00 -0.439108 -1.011085 Vib (Bot) 37 0.315623D+00 -0.500831 -1.153207 Vib (Bot) 38 0.301923D+00 -0.520104 -1.197583 Vib (Bot) 39 0.274678D+00 -0.561176 -1.292154 Vib (Bot) 40 0.262683D+00 -0.580568 -1.336808 Vib (Bot) 41 0.250466D+00 -0.601251 -1.384432 Vib (V=0) 0.738942D+12 11.868610 27.328485 Vib (V=0) 1 0.197971D+02 1.296601 2.985534 Vib (V=0) 2 0.122686D+02 1.088796 2.507046 Vib (V=0) 3 0.544492D+01 0.735991 1.694683 Vib (V=0) 4 0.518173D+01 0.714475 1.645139 Vib (V=0) 5 0.420808D+01 0.624084 1.437006 Vib (V=0) 6 0.363503D+01 0.560509 1.290619 Vib (V=0) 7 0.317695D+01 0.502011 1.155923 Vib (V=0) 8 0.309506D+01 0.490669 1.129807 Vib (V=0) 9 0.293808D+01 0.468063 1.077756 Vib (V=0) 10 0.277411D+01 0.443123 1.020329 Vib (V=0) 11 0.266150D+01 0.425127 0.978891 Vib (V=0) 12 0.265508D+01 0.424078 0.976476 Vib (V=0) 13 0.263210D+01 0.420302 0.967780 Vib (V=0) 14 0.251890D+01 0.401211 0.923821 Vib (V=0) 15 0.225478D+01 0.353105 0.813054 Vib (V=0) 16 0.204474D+01 0.310638 0.715270 Vib (V=0) 17 0.200090D+01 0.301226 0.693599 Vib (V=0) 18 0.181838D+01 0.259685 0.597947 Vib (V=0) 19 0.178749D+01 0.252244 0.580813 Vib (V=0) 20 0.174899D+01 0.242787 0.559037 Vib (V=0) 21 0.173826D+01 0.240114 0.552882 Vib (V=0) 22 0.147450D+01 0.168644 0.388318 Vib (V=0) 23 0.147261D+01 0.168089 0.387038 Vib (V=0) 24 0.119234D+01 0.076401 0.175920 Vib (V=0) 25 0.119146D+01 0.076079 0.175179 Vib (V=0) 26 0.117362D+01 0.069526 0.160089 Vib (V=0) 27 0.117335D+01 0.069429 0.159866 Vib (V=0) 28 0.116507D+01 0.066351 0.152779 Vib (V=0) 29 0.116240D+01 0.065356 0.150488 Vib (V=0) 30 0.116017D+01 0.064520 0.148562 Vib (V=0) 31 0.115265D+01 0.061696 0.142061 Vib (V=0) 32 0.114784D+01 0.059881 0.137881 Vib (V=0) 33 0.114219D+01 0.057740 0.132950 Vib (V=0) 34 0.113830D+01 0.056257 0.129536 Vib (V=0) 35 0.112268D+01 0.050254 0.115714 Vib (V=0) 36 0.111836D+01 0.048581 0.111863 Vib (V=0) 37 0.109128D+01 0.037938 0.087356 Vib (V=0) 38 0.108409D+01 0.035064 0.080738 Vib (V=0) 39 0.107048D+01 0.029579 0.068108 Vib (V=0) 40 0.106480D+01 0.027269 0.062790 Vib (V=0) 41 0.105923D+01 0.024988 0.057538 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.111512D+08 7.047323 16.227060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000003308 -0.000006739 0.000001672 2 6 0.000000382 0.000000985 -0.000000850 3 8 0.000002157 0.000000541 0.000001012 4 6 0.000004447 -0.000005815 -0.000008342 5 8 -0.000001627 0.000003718 0.000006549 6 6 -0.000002652 -0.000001692 -0.000002021 7 8 -0.000000904 0.000002175 -0.000000154 8 6 -0.000006683 0.000000201 0.000006757 9 8 0.000002533 0.000000254 -0.000005160 10 15 0.000006669 0.000002962 -0.000003317 11 15 -0.000007814 0.000001904 0.000003778 12 17 -0.000002278 -0.000000226 -0.000001136 13 17 -0.000002120 -0.000000380 -0.000000745 14 17 0.000000492 0.000001273 -0.000000311 15 17 0.000000147 0.000000672 0.000000213 16 17 0.000001745 0.000000224 0.000001476 17 17 0.000002200 -0.000000056 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008342 RMS 0.000003315 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 --- 0.00014 0.00038 0.00142 0.00216 0.00267 Eigenvalues --- 0.00328 0.00425 0.00468 0.00540 0.00593 Eigenvalues --- 0.00659 0.01153 0.01239 0.01402 0.01678 Eigenvalues --- 0.02421 0.02647 0.03363 0.03466 0.03612 Eigenvalues --- 0.03871 0.06966 0.07021 0.07245 0.07249 Eigenvalues --- 0.08835 0.09333 0.11032 0.11698 0.11832 Eigenvalues --- 0.12439 0.13183 0.19636 0.20724 0.21031 Eigenvalues --- 0.21234 0.21528 0.23772 0.43411 0.45714 Eigenvalues --- 0.46779 1.95187 1.96479 1.97667 2.10353 Angle between quadratic step and forces= 84.05 degrees. Linear search not attempted -- first point. 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SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 30 minutes 33.1 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 28 20:28:50 2011.