Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36465/Gau-16059.inp -scrdir=/home/scan-user-1/run/36465/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 16060. 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 1-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5074920.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extr abasis ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,10=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- cis freq again -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo P 1 B1 P 1 B2 2 A1 Cl 3 B3 1 A2 2 D1 0 Cl 3 B4 1 A3 2 D2 0 Cl 3 B5 1 A4 2 D3 0 Cl 2 B6 1 A5 3 D4 0 Cl 2 B7 1 A6 3 D5 0 Cl 2 B8 1 A7 3 D6 0 C 1 B9 3 A8 2 D7 0 C 1 B10 10 A9 3 D8 0 C 1 B11 11 A10 10 D9 0 C 1 B12 11 A11 12 D10 0 O 10 B13 1 A12 11 D11 0 O 11 B14 1 A13 12 D12 0 O 12 B15 1 A14 11 D13 0 O 13 B16 1 A15 11 D14 0 Variables: B1 2.4761 B2 2.4761 B3 2.11861 B4 2.11804 B5 2.11447 B6 2.11804 B7 2.11447 B8 2.11861 B9 2.05472 B10 2.02073 B11 2.02073 B12 2.05472 B13 1.17479 B14 1.17636 B15 1.17636 B16 1.17479 A1 94.28939 A2 117.61219 A3 115.87975 A4 119.47599 A5 115.8781 A6 119.47493 A7 117.6151 A8 88.71764 A9 89.92596 A10 87.04024 A11 89.12112 A12 178.37233 A13 177.88317 A14 177.88972 A15 178.38171 D1 -40.45782 D2 -158.04687 D3 81.94571 D4 -158.03349 D5 81.96123 D6 -40.44415 D7 92.08531 D8 -89.37506 D9 89.1255 D10 89.97302 D11 47.48598 D12 -16.13537 D13 -16.20294 D14 -40.01842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4761 calculate D2E/DX2 analytically ! ! B2 2.4761 calculate D2E/DX2 analytically ! ! B3 2.1186 calculate D2E/DX2 analytically ! ! B4 2.118 calculate D2E/DX2 analytically ! ! B5 2.1145 calculate D2E/DX2 analytically ! ! B6 2.118 calculate D2E/DX2 analytically ! ! B7 2.1145 calculate D2E/DX2 analytically ! ! B8 2.1186 calculate D2E/DX2 analytically ! ! B9 2.0547 calculate D2E/DX2 analytically ! ! B10 2.0207 calculate D2E/DX2 analytically ! ! B11 2.0207 calculate D2E/DX2 analytically ! ! B12 2.0547 calculate D2E/DX2 analytically ! ! B13 1.1748 calculate D2E/DX2 analytically ! ! B14 1.1764 calculate D2E/DX2 analytically ! ! B15 1.1764 calculate D2E/DX2 analytically ! ! B16 1.1748 calculate D2E/DX2 analytically ! ! A1 94.2894 calculate D2E/DX2 analytically ! ! A2 117.6122 calculate D2E/DX2 analytically ! ! A3 115.8798 calculate D2E/DX2 analytically ! ! A4 119.476 calculate D2E/DX2 analytically ! ! A5 115.8781 calculate D2E/DX2 analytically ! ! A6 119.4749 calculate D2E/DX2 analytically ! ! A7 117.6151 calculate D2E/DX2 analytically ! ! A8 88.7176 calculate D2E/DX2 analytically ! ! A9 89.926 calculate D2E/DX2 analytically ! ! A10 87.0402 calculate D2E/DX2 analytically ! ! A11 89.1211 calculate D2E/DX2 analytically ! ! A12 178.3723 calculate D2E/DX2 analytically ! ! A13 177.8832 calculate D2E/DX2 analytically ! ! A14 177.8897 calculate D2E/DX2 analytically ! ! A15 178.3817 calculate D2E/DX2 analytically ! ! D1 -40.4578 calculate D2E/DX2 analytically ! ! D2 -158.0469 calculate D2E/DX2 analytically ! ! D3 81.9457 calculate D2E/DX2 analytically ! ! D4 -158.0335 calculate D2E/DX2 analytically ! ! D5 81.9612 calculate D2E/DX2 analytically ! ! D6 -40.4441 calculate D2E/DX2 analytically ! ! D7 92.0853 calculate D2E/DX2 analytically ! ! D8 -89.3751 calculate D2E/DX2 analytically ! ! D9 89.1255 calculate D2E/DX2 analytically ! ! D10 89.973 calculate D2E/DX2 analytically ! ! D11 47.486 calculate D2E/DX2 analytically ! ! D12 -16.1354 calculate D2E/DX2 analytically ! ! D13 -16.2029 calculate D2E/DX2 analytically ! ! D14 -40.0184 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 15 0 0.000000 0.000000 2.476101 3 15 0 2.469162 0.000000 -0.185197 4 17 0 3.555191 1.218163 1.165772 5 17 0 3.258868 0.712414 -2.016840 6 17 0 3.525983 -1.822621 -0.005825 7 17 0 -1.767305 -0.712836 3.400535 8 17 0 0.257423 1.822710 3.516511 9 17 0 1.428666 -1.217790 3.458138 10 6 0 0.040264 2.052843 -0.077977 11 6 0 -0.129004 -0.071409 -2.015346 12 6 0 -2.019351 0.071410 0.022112 13 6 0 -0.074687 -2.052845 0.045918 14 8 0 0.037294 3.225800 -0.143480 15 8 0 -0.246102 -0.123457 -3.184702 16 8 0 -3.194193 0.123477 -0.007044 17 8 0 -0.140258 -3.225801 0.048142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.476101 0.000000 3 P 2.476098 3.630326 0.000000 4 Cl 3.934759 3.979983 2.118607 0.000000 5 Cl 3.898127 5.595915 2.118038 3.236141 0.000000 6 Cl 3.969198 4.681288 2.114472 3.258812 3.246835 7 Cl 3.898094 2.118037 5.595826 6.087025 7.526068 8 Cl 3.969180 2.114472 4.681528 4.094719 6.392136 9 Cl 3.934821 2.118607 3.979891 3.963699 6.086929 10 C 2.054718 3.277056 3.182013 3.820773 3.989404 11 C 2.020732 4.493866 3.178838 5.035454 3.477363 12 C 2.020734 3.178827 4.493865 5.805042 5.694541 13 C 2.054717 3.182066 3.277005 5.012941 4.797313 14 O 3.229205 4.155644 4.039989 4.256799 4.495011 15 O 3.196581 5.667494 4.047830 5.930969 3.787796 16 O 3.196586 4.047730 5.667502 6.937435 6.784402 17 O 3.229208 4.039857 4.155637 5.886786 5.597119 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.391698 0.000000 8 Cl 6.031482 3.246840 0.000000 9 Cl 4.094337 3.236129 3.258812 0.000000 10 C 5.212932 4.797534 3.608388 5.012864 0.000000 11 C 4.523698 5.694490 5.859902 5.805131 2.880016 12 C 5.859937 3.477400 4.523447 5.035587 2.859739 13 C 3.608394 3.989240 5.212988 3.821078 4.109165 14 O 6.138115 5.597274 3.925895 5.886685 1.174789 15 O 5.217379 6.784302 6.996239 6.937559 3.803948 16 O 6.996289 3.787746 5.216942 5.931046 3.766855 17 O 3.925959 4.494531 6.138013 4.256960 5.283235 11 12 13 14 15 11 C 0.000000 12 C 2.782991 0.000000 13 C 2.859693 2.880060 0.000000 14 O 3.795145 3.769268 5.283229 0.000000 15 O 1.176356 3.669609 3.766805 4.532865 0.000000 16 O 3.669691 1.176356 3.804010 4.481689 4.341626 17 O 3.769389 3.795164 1.174789 6.456888 4.481854 16 17 16 O 0.000000 17 O 4.532904 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 0.000006 1.008243 -0.000028 2 15 0 -1.814912 -0.675887 0.029172 3 15 0 1.814946 -0.675861 -0.029148 4 17 0 1.582861 -2.390833 1.192942 5 17 0 3.705990 -0.008953 0.652960 6 17 0 2.372899 -1.572628 -1.860947 7 17 0 -3.705835 -0.009105 -0.653391 8 17 0 -2.373160 -1.572192 1.861108 9 17 0 -1.582695 -2.391164 -1.192465 10 6 0 0.117522 1.031812 2.051191 11 6 0 1.388324 2.473556 -0.093786 12 6 0 -1.388347 2.473529 0.093664 13 6 0 -0.117421 1.031714 -2.051252 14 8 0 0.182357 1.078569 3.223257 15 8 0 2.164961 3.354738 -0.158340 16 8 0 -2.165111 3.354601 0.158196 17 8 0 -0.182487 1.078242 -3.223315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2434294 0.1846357 0.1578651 Standard basis: LANL2DZ (5D, 7F) There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1013.0909599299 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3331 LenP2D= 12629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.692912054 A.U. after 17 cycles Convg = 0.5572D-09 -V/T = 2.2181 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 168 NOA= 61 NOB= 61 NVA= 107 NVB= 107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3331 LenP2D= 12629. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=111511596. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.21D-14 1.85D-09 XBig12= 4.31D+02 8.67D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 1.01D+02 2.96D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.38D+00 1.67D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.96D-03 1.60D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.95D-05 1.19D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.31D-08 3.12D-05. 27 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 1.03D-10 1.76D-06. 5 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.66D-13 6.71D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 3.24D-16 2.48D-09. Inverted reduced A of dimension 341 with in-core refinement. Isotropic polarizability for W= 0.000000 208.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27287 -19.27287 -19.26850 -19.26850 -10.36087 Alpha occ. eigenvalues -- -10.36087 -10.35990 -10.35990 -2.51397 -1.54106 Alpha occ. eigenvalues -- -1.54101 -1.54023 -1.18995 -1.18923 -1.18532 Alpha occ. eigenvalues -- -1.18475 -0.93214 -0.93010 -0.86654 -0.86606 Alpha occ. eigenvalues -- -0.86584 -0.86469 -0.65839 -0.64881 -0.61117 Alpha occ. eigenvalues -- -0.59395 -0.59011 -0.58816 -0.51144 -0.50242 Alpha occ. eigenvalues -- -0.50179 -0.50095 -0.49498 -0.49361 -0.48999 Alpha occ. eigenvalues -- -0.48883 -0.48406 -0.48197 -0.48075 -0.47982 Alpha occ. eigenvalues -- -0.47696 -0.47666 -0.47476 -0.44362 -0.44238 Alpha occ. eigenvalues -- -0.43730 -0.39366 -0.39311 -0.38910 -0.38814 Alpha occ. eigenvalues -- -0.36810 -0.36548 -0.36221 -0.35828 -0.35497 Alpha occ. eigenvalues -- -0.35344 -0.35286 -0.35053 -0.28506 -0.28336 Alpha occ. eigenvalues -- -0.28335 Alpha virt. eigenvalues -- -0.13377 -0.13114 -0.10857 -0.09778 -0.09224 Alpha virt. eigenvalues -- -0.08998 -0.08389 -0.08233 -0.05250 -0.04942 Alpha virt. eigenvalues -- -0.04730 -0.03288 -0.02189 -0.02108 0.00068 Alpha virt. eigenvalues -- 0.01154 0.02032 0.02257 0.03128 0.06102 Alpha virt. eigenvalues -- 0.16794 0.20445 0.21062 0.22067 0.24761 Alpha virt. eigenvalues -- 0.25123 0.26949 0.27276 0.27650 0.29380 Alpha virt. eigenvalues -- 0.32207 0.32346 0.34698 0.35214 0.36658 Alpha virt. eigenvalues -- 0.39245 0.39588 0.42135 0.43651 0.45242 Alpha virt. eigenvalues -- 0.45511 0.47615 0.48023 0.50328 0.51429 Alpha virt. eigenvalues -- 0.55162 0.57058 0.57559 0.60012 0.60190 Alpha virt. eigenvalues -- 0.60611 0.62687 0.63542 0.63671 0.63840 Alpha virt. eigenvalues -- 0.64195 0.64243 0.65644 0.65687 0.65805 Alpha virt. eigenvalues -- 0.67077 0.67656 0.67900 0.69126 0.69697 Alpha virt. eigenvalues -- 0.69901 0.72082 0.72684 0.72826 0.73450 Alpha virt. eigenvalues -- 0.73565 0.74062 0.74520 0.74810 0.76282 Alpha virt. eigenvalues -- 0.76589 0.79376 0.80722 0.81305 0.81347 Alpha virt. eigenvalues -- 0.83354 0.83928 0.83972 0.86324 0.86403 Alpha virt. eigenvalues -- 0.87868 0.88096 0.92494 0.92962 0.94052 Alpha virt. eigenvalues -- 0.98702 1.22789 1.26479 1.30696 1.64322 Alpha virt. eigenvalues -- 1.76334 1.79074 1.79467 6.70895 7.06273 Alpha virt. eigenvalues -- 7.14949 7.25778 7.85986 8.41350 13.24354 Alpha virt. eigenvalues -- 16.37008 17.99375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.052147 0.040000 0.039987 -0.054024 -0.050724 -0.051117 2 P 0.040000 4.186724 0.001828 -0.002959 0.000103 -0.000584 3 P 0.039987 0.001828 4.186743 0.188762 0.192296 0.196134 4 Cl -0.054024 -0.002959 0.188762 7.032710 -0.046212 -0.043938 5 Cl -0.050724 0.000103 0.192296 -0.046212 7.022144 -0.045645 6 Cl -0.051117 -0.000584 0.196134 -0.043938 -0.045645 7.011257 7 Cl -0.050726 0.192293 0.000103 0.000000 0.000000 -0.000001 8 Cl -0.051118 0.196134 -0.000583 0.000123 -0.000001 0.000000 9 Cl -0.054021 0.188767 -0.002961 -0.000183 0.000000 0.000123 10 C -0.018577 0.010140 0.005563 -0.001879 -0.001447 0.000096 11 C -0.015643 -0.008606 -0.002552 0.000223 -0.002642 0.000085 12 C -0.015637 -0.002552 -0.008606 0.000177 0.000235 0.000157 13 C -0.018573 0.005565 0.010141 -0.000013 -0.000225 -0.002827 14 O 0.009133 -0.001119 -0.001178 0.000134 0.000093 0.000000 15 O 0.008098 0.000028 -0.001191 -0.000001 0.000083 0.000007 16 O 0.008098 -0.001192 0.000028 0.000000 0.000000 0.000000 17 O 0.009134 -0.001178 -0.001119 0.000000 0.000002 0.000228 7 8 9 10 11 12 1 Mo -0.050726 -0.051118 -0.054021 -0.018577 -0.015643 -0.015637 2 P 0.192293 0.196134 0.188767 0.010140 -0.008606 -0.002552 3 P 0.000103 -0.000583 -0.002961 0.005563 -0.002552 -0.008606 4 Cl 0.000000 0.000123 -0.000183 -0.001879 0.000223 0.000177 5 Cl 0.000000 -0.000001 0.000000 -0.001447 -0.002642 0.000235 6 Cl -0.000001 0.000000 0.000123 0.000096 0.000085 0.000157 7 Cl 7.022153 -0.045644 -0.046213 -0.000224 0.000235 -0.002643 8 Cl -0.045644 7.011261 -0.043939 -0.002829 0.000157 0.000085 9 Cl -0.046213 -0.043939 7.032706 -0.000013 0.000177 0.000223 10 C -0.000224 -0.002829 -0.000013 5.390309 -0.008796 -0.009336 11 C 0.000235 0.000157 0.000177 -0.008796 5.457572 -0.018638 12 C -0.002643 0.000085 0.000223 -0.009336 -0.018638 5.457566 13 C -0.001448 0.000096 -0.001878 -0.011123 -0.009335 -0.008794 14 O 0.000002 0.000228 0.000000 0.587404 -0.000022 -0.000293 15 O 0.000000 0.000000 0.000000 -0.000008 0.580892 -0.000437 16 O 0.000083 0.000007 -0.000001 -0.000444 -0.000437 0.580892 17 O 0.000093 0.000000 0.000134 0.000025 -0.000293 -0.000022 13 14 15 16 17 1 Mo -0.018573 0.009133 0.008098 0.008098 0.009134 2 P 0.005565 -0.001119 0.000028 -0.001192 -0.001178 3 P 0.010141 -0.001178 -0.001191 0.000028 -0.001119 4 Cl -0.000013 0.000134 -0.000001 0.000000 0.000000 5 Cl -0.000225 0.000093 0.000083 0.000000 0.000002 6 Cl -0.002827 0.000000 0.000007 0.000000 0.000228 7 Cl -0.001448 0.000002 0.000000 0.000083 0.000093 8 Cl 0.000096 0.000228 0.000000 0.000007 0.000000 9 Cl -0.001878 0.000000 0.000000 -0.000001 0.000134 10 C -0.011123 0.587404 -0.000008 -0.000444 0.000025 11 C -0.009335 -0.000022 0.580892 -0.000437 -0.000293 12 C -0.008794 -0.000293 -0.000437 0.580892 -0.000022 13 C 5.390301 0.000025 -0.000444 -0.000008 0.587401 14 O 0.000025 7.499449 0.000034 0.000049 0.000000 15 O -0.000444 0.000034 7.506071 0.000066 0.000049 16 O -0.000008 0.000049 0.000066 7.506072 0.000034 17 O 0.587401 0.000000 0.000049 0.000034 7.499454 Mulliken atomic charges: 1 1 Mo 0.213565 2 P 0.196607 3 P 0.196605 4 Cl -0.072922 5 Cl -0.068061 6 Cl -0.063974 7 Cl -0.068064 8 Cl -0.063977 9 Cl -0.072922 10 C 0.061138 11 C 0.027623 12 C 0.027622 13 C 0.061139 14 O -0.093940 15 O -0.093247 16 O -0.093249 17 O -0.093943 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.213565 2 P 0.196607 3 P 0.196605 4 Cl -0.072922 5 Cl -0.068061 6 Cl -0.063974 7 Cl -0.068064 8 Cl -0.063977 9 Cl -0.072922 10 C 0.061138 11 C 0.027623 12 C 0.027622 13 C 0.061139 14 O -0.093940 15 O -0.093247 16 O -0.093249 17 O -0.093943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.499246 2 P 2.019048 3 P 2.019055 4 Cl -0.518468 5 Cl -0.526378 6 Cl -0.525428 7 Cl -0.526373 8 Cl -0.525432 9 Cl -0.518465 10 C 1.176090 11 C 1.236878 12 C 1.236856 13 C 1.176090 14 O -0.767055 15 O -0.845063 16 O -0.845055 17 O -0.767053 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.499246 2 P 2.019048 3 P 2.019055 4 Cl -0.518468 5 Cl -0.526378 6 Cl -0.525428 7 Cl -0.526373 8 Cl -0.525432 9 Cl -0.518465 10 C 1.176090 11 C 1.236878 12 C 1.236856 13 C 1.176090 14 O -0.767055 15 O -0.845063 16 O -0.845055 17 O -0.767053 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4481.6069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0715 Z= -0.0001 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.3651 YY= -171.3132 ZZ= -171.7400 XY= 0.0004 XZ= -0.5141 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1076 YY= 0.1596 ZZ= -0.2672 XY= 0.0004 XZ= -0.5141 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= -9.5302 ZZZ= -0.0003 XYY= -0.0004 XXY= -7.7603 XXZ= 0.0005 XZZ= 0.0027 YZZ= 0.1229 YYZ= -0.0011 XYZ= 0.8432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4332.3839 YYYY= -2946.8964 ZZZZ= -2032.8560 XXXY= 0.0059 XXXZ= 3.2166 YYYX= -0.0068 YYYZ= 0.0042 ZZZX= -12.3765 ZZZY= -0.0107 XXYY= -1264.7183 XXZZ= -1016.4264 YYZZ= -775.1723 XXYZ= 0.0024 YYXZ= 3.5490 ZZXY= 0.0021 N-N= 1.013090959930D+03 E-N=-3.429984657440D+03 KE= 5.120406422609D+02 Exact polarizability: 218.230 0.000 208.558 1.266 0.002 198.015 Approx polarizability: 386.216 0.000 396.192 5.450 0.008 441.804 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16970. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -1.3421 0.0004 0.0004 0.0006 0.7389 1.9181 Low frequencies --- 11.7467 20.2796 45.8801 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.7283 20.2796 45.8800 Red. masses -- 29.9795 31.8719 18.5785 Frc consts -- 0.0024 0.0077 0.0230 IR Inten -- 0.0163 0.0042 0.0008 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 -0.01 0.00 2 15 -0.01 0.01 0.04 0.03 0.00 -0.06 -0.01 0.01 -0.04 3 15 -0.01 -0.01 0.04 -0.03 0.00 0.06 0.01 0.01 0.04 4 17 -0.15 -0.15 -0.18 0.03 0.19 0.35 -0.03 0.09 0.15 5 17 -0.13 -0.05 0.40 0.08 0.02 -0.25 -0.04 0.08 0.09 6 17 0.27 0.20 0.03 -0.26 -0.31 0.14 0.11 -0.11 0.13 7 17 -0.13 0.05 0.40 -0.08 0.02 0.25 0.04 0.08 -0.09 8 17 0.27 -0.20 0.03 0.26 -0.31 -0.14 -0.11 -0.11 -0.13 9 17 -0.15 0.15 -0.18 -0.03 0.19 -0.35 0.03 0.09 -0.15 10 6 -0.01 0.12 -0.06 -0.11 0.04 0.01 0.20 -0.03 -0.01 11 6 0.02 -0.03 -0.15 0.01 0.03 0.08 -0.01 -0.01 -0.24 12 6 0.02 0.03 -0.15 -0.01 0.03 -0.08 0.01 -0.01 0.24 13 6 -0.01 -0.12 -0.06 0.11 0.04 -0.01 -0.20 -0.03 0.01 14 8 -0.02 0.18 -0.06 -0.18 0.05 0.01 0.33 -0.06 -0.02 15 8 0.04 -0.05 -0.21 0.01 0.03 0.14 -0.03 -0.01 -0.45 16 8 0.04 0.05 -0.21 -0.01 0.03 -0.14 0.03 -0.01 0.45 17 8 -0.01 -0.18 -0.06 0.18 0.05 -0.01 -0.33 -0.06 0.02 4 5 6 A A A Frequencies -- 50.4064 62.5299 70.5917 Red. masses -- 27.9894 20.6100 17.4475 Frc consts -- 0.0419 0.0475 0.0512 IR Inten -- 0.0309 0.4957 0.1632 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.11 0.00 -0.01 0.00 0.11 -0.02 0.00 -0.07 2 15 -0.13 0.02 0.00 -0.01 0.00 0.05 -0.01 0.00 -0.03 3 15 0.13 0.02 0.00 -0.01 0.00 0.05 -0.01 0.00 -0.03 4 17 0.38 0.02 0.05 0.18 -0.10 -0.05 0.03 0.06 0.06 5 17 0.07 0.29 -0.08 0.04 0.00 -0.09 -0.06 0.12 0.03 6 17 0.21 0.05 0.01 -0.15 0.16 -0.07 0.12 -0.06 0.04 7 17 -0.07 0.29 0.08 0.04 0.00 -0.09 -0.06 -0.12 0.03 8 17 -0.21 0.05 -0.01 -0.15 -0.16 -0.07 0.12 0.06 0.04 9 17 -0.38 0.02 -0.05 0.18 0.10 -0.05 0.03 -0.06 0.06 10 6 -0.06 -0.20 0.01 -0.12 0.17 0.12 -0.17 -0.14 -0.06 11 6 -0.05 -0.06 0.05 0.10 -0.11 -0.04 0.13 -0.14 0.01 12 6 0.05 -0.06 -0.05 0.10 0.11 -0.04 0.13 0.14 0.01 13 6 0.06 -0.20 0.00 -0.12 -0.17 0.12 -0.17 0.14 -0.06 14 8 -0.10 -0.32 0.01 -0.28 0.31 0.13 -0.36 -0.28 -0.05 15 8 -0.11 0.00 0.10 0.19 -0.20 -0.18 0.28 -0.26 0.07 16 8 0.11 0.00 -0.10 0.19 0.20 -0.18 0.28 0.26 0.07 17 8 0.10 -0.32 -0.01 -0.28 -0.31 0.13 -0.36 0.28 -0.05 7 8 9 A A A Frequencies -- 79.5152 85.2430 86.4482 Red. masses -- 17.3925 19.3133 15.9350 Frc consts -- 0.0648 0.0827 0.0702 IR Inten -- 0.2794 0.7030 0.0378 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.06 0.00 0.07 0.00 -0.03 0.00 -0.02 0.00 2 15 -0.04 -0.05 -0.02 0.11 0.00 -0.02 -0.02 -0.02 0.01 3 15 0.04 -0.05 0.02 0.11 0.00 -0.02 0.02 -0.02 -0.01 4 17 0.16 -0.07 0.01 -0.07 0.02 -0.02 0.02 0.00 0.03 5 17 0.02 0.04 -0.01 0.16 -0.18 0.00 -0.01 0.02 0.02 6 17 0.07 -0.02 0.01 0.08 -0.07 0.00 0.07 -0.06 0.03 7 17 -0.02 0.04 0.01 0.16 0.18 0.00 0.01 0.02 -0.02 8 17 -0.07 -0.02 -0.01 0.08 0.07 0.00 -0.07 -0.06 -0.03 9 17 -0.16 -0.07 -0.01 -0.07 -0.02 -0.02 -0.02 0.00 -0.03 10 6 -0.05 0.19 0.00 -0.16 0.05 -0.02 0.19 0.05 -0.01 11 6 0.05 -0.12 -0.06 -0.04 0.12 0.04 0.01 -0.02 0.17 12 6 -0.05 -0.12 0.06 -0.04 -0.12 0.04 -0.01 -0.02 -0.17 13 6 0.05 0.19 0.00 -0.15 -0.06 -0.02 -0.19 0.05 0.01 14 8 -0.12 0.55 -0.01 -0.49 0.14 0.00 0.45 0.16 -0.03 15 8 0.14 -0.20 -0.15 -0.16 0.24 0.14 0.02 -0.01 0.43 16 8 -0.14 -0.20 0.15 -0.16 -0.24 0.14 -0.02 -0.01 -0.43 17 8 0.12 0.55 0.01 -0.49 -0.14 0.00 -0.45 0.16 0.03 10 11 12 A A A Frequencies -- 93.0767 98.3328 111.3076 Red. masses -- 16.6867 16.6104 32.0779 Frc consts -- 0.0852 0.0946 0.2342 IR Inten -- 0.5043 0.3743 0.0654 Atom AN X Y Z X Y Z X Y Z 1 42 0.03 0.00 0.05 0.00 0.04 0.00 0.04 0.00 0.01 2 15 0.03 0.00 0.06 0.01 0.07 -0.01 0.04 -0.24 -0.01 3 15 0.03 0.00 0.06 -0.01 0.07 0.01 0.04 0.24 -0.01 4 17 0.02 -0.02 0.03 -0.03 0.09 0.03 -0.33 0.37 0.08 5 17 0.07 -0.08 0.03 0.02 0.03 0.00 0.17 -0.06 -0.03 6 17 -0.05 0.03 0.02 -0.03 0.09 -0.01 -0.06 0.29 -0.05 7 17 0.07 0.08 0.03 -0.02 0.03 0.00 0.17 0.06 -0.03 8 17 -0.05 -0.03 0.02 0.03 0.09 0.01 -0.06 -0.29 -0.05 9 17 0.02 0.02 0.03 0.03 0.09 -0.03 -0.33 -0.37 0.08 10 6 -0.02 -0.15 0.07 0.01 -0.05 0.00 0.03 0.01 0.01 11 6 -0.03 0.05 -0.15 0.18 -0.13 0.01 0.03 -0.03 0.00 12 6 -0.03 -0.05 -0.15 -0.18 -0.13 -0.01 0.03 0.03 0.00 13 6 -0.02 0.15 0.07 -0.01 -0.05 0.00 0.03 -0.01 0.01 14 8 -0.09 -0.40 0.08 0.04 -0.19 0.00 0.06 0.02 0.01 15 8 -0.11 0.09 -0.47 0.48 -0.39 0.03 0.18 -0.16 -0.02 16 8 -0.11 -0.09 -0.47 -0.48 -0.39 -0.03 0.18 0.16 -0.02 17 8 -0.09 0.40 0.08 -0.04 -0.19 0.00 0.06 -0.02 0.01 13 14 15 A A A Frequencies -- 116.2103 121.5228 139.6984 Red. masses -- 33.2235 33.5352 29.2899 Frc consts -- 0.2644 0.2918 0.3368 IR Inten -- 0.0183 0.0484 0.5092 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 0.00 0.21 2 15 -0.12 0.03 0.20 -0.19 0.05 -0.13 0.00 0.00 -0.10 3 15 0.12 0.03 -0.20 0.19 0.05 0.13 0.00 0.00 -0.10 4 17 -0.26 0.18 -0.09 0.13 0.07 0.15 -0.23 0.01 -0.16 5 17 0.16 -0.07 -0.21 0.41 -0.39 0.05 -0.02 0.16 -0.23 6 17 0.44 -0.18 -0.03 0.01 0.22 0.01 0.27 -0.18 0.05 7 17 -0.16 -0.07 0.21 -0.41 -0.39 -0.05 -0.02 -0.16 -0.23 8 17 -0.44 -0.18 0.03 -0.01 0.22 -0.01 0.27 0.18 0.05 9 17 0.26 0.18 0.09 -0.13 0.07 -0.15 -0.23 -0.01 -0.16 10 6 -0.04 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.26 11 6 0.01 -0.01 -0.02 -0.02 0.01 0.00 0.00 -0.02 0.09 12 6 -0.01 -0.01 0.02 0.02 0.01 0.00 0.00 0.02 0.09 13 6 0.04 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.26 14 8 -0.16 0.04 0.01 0.12 0.00 -0.01 0.01 0.09 0.25 15 8 0.03 -0.02 0.04 -0.07 0.06 -0.06 0.00 -0.04 -0.23 16 8 -0.03 -0.02 -0.04 0.07 0.06 0.06 0.00 0.04 -0.23 17 8 0.16 0.04 -0.01 -0.12 0.00 0.01 0.01 -0.09 0.25 16 17 18 A A A Frequencies -- 160.3568 166.4950 196.8767 Red. masses -- 33.7777 34.2567 31.7688 Frc consts -- 0.5117 0.5595 0.7255 IR Inten -- 0.1255 0.2304 0.0973 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.32 0.00 0.32 0.00 0.00 0.16 0.00 0.01 2 15 -0.07 0.01 -0.01 0.02 -0.07 -0.01 -0.16 0.22 -0.02 3 15 0.07 0.01 0.01 0.02 0.07 -0.01 -0.16 -0.22 -0.02 4 17 0.23 -0.19 -0.21 -0.12 0.02 -0.14 -0.06 -0.04 0.33 5 17 0.08 -0.06 0.08 -0.13 0.32 0.15 -0.24 -0.02 -0.18 6 17 0.02 -0.30 0.14 -0.30 -0.08 -0.02 0.17 0.24 -0.16 7 17 -0.08 -0.06 -0.08 -0.13 -0.32 0.15 -0.24 0.02 -0.18 8 17 -0.02 -0.30 -0.14 -0.30 0.08 -0.02 0.17 -0.23 -0.16 9 17 -0.23 -0.19 0.21 -0.12 -0.02 -0.14 -0.06 0.04 0.33 10 6 0.00 0.14 0.00 0.14 0.00 0.02 0.09 0.00 0.02 11 6 0.08 0.24 -0.01 0.23 0.09 0.00 0.19 0.01 0.00 12 6 -0.08 0.24 0.01 0.23 -0.09 0.00 0.19 -0.01 0.00 13 6 0.00 0.14 0.00 0.14 0.00 0.02 0.09 0.00 0.02 14 8 0.01 -0.16 0.01 -0.16 0.01 0.03 -0.08 0.02 0.03 15 8 0.24 0.10 -0.03 0.06 0.25 -0.01 -0.05 0.22 -0.01 16 8 -0.24 0.10 0.03 0.06 -0.25 -0.01 -0.05 -0.22 -0.01 17 8 -0.01 -0.16 -0.01 -0.16 -0.01 0.03 -0.08 -0.02 0.03 19 20 21 A A A Frequencies -- 197.7524 203.6972 206.5789 Red. masses -- 33.6591 31.2511 33.0768 Frc consts -- 0.7755 0.7640 0.8317 IR Inten -- 0.0006 0.3174 0.0259 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.15 0.00 2 15 -0.02 0.00 0.28 -0.01 0.00 0.27 0.21 -0.19 0.01 3 15 0.02 0.00 -0.28 -0.01 0.00 0.27 -0.21 -0.19 -0.01 4 17 0.21 0.30 0.08 -0.17 -0.28 -0.05 0.10 -0.13 0.29 5 17 -0.16 -0.16 0.30 0.16 0.14 -0.25 -0.25 -0.17 -0.22 6 17 -0.02 -0.15 -0.32 -0.01 0.16 0.29 0.24 0.17 -0.07 7 17 0.16 -0.16 -0.30 0.16 -0.14 -0.25 0.25 -0.17 0.22 8 17 0.02 -0.15 0.32 -0.01 -0.16 0.29 -0.24 0.17 0.07 9 17 -0.21 0.29 -0.08 -0.17 0.28 -0.05 -0.10 -0.13 -0.29 10 6 0.04 0.00 -0.01 0.00 0.05 -0.15 0.00 0.09 0.00 11 6 0.00 0.00 -0.05 0.02 0.00 -0.12 0.02 0.17 -0.01 12 6 0.00 0.00 0.05 0.02 0.00 -0.12 -0.02 0.17 0.01 13 6 -0.04 0.00 0.01 0.00 -0.05 -0.15 0.00 0.09 0.00 14 8 -0.10 0.01 0.00 -0.01 -0.11 -0.15 0.00 -0.08 0.01 15 8 0.00 0.00 0.04 0.01 0.03 0.12 0.12 0.08 0.00 16 8 0.00 0.00 -0.04 0.01 -0.03 0.12 -0.12 0.08 0.00 17 8 0.10 0.01 0.00 -0.01 0.11 -0.15 0.00 -0.08 -0.01 22 23 24 A A A Frequencies -- 269.0398 269.8782 382.0245 Red. masses -- 34.2303 34.4347 13.5778 Frc consts -- 1.4598 1.4777 1.1675 IR Inten -- 30.4033 14.1989 11.8291 Atom AN X Y Z X Y Z X Y Z 1 42 0.13 0.00 0.00 0.00 0.12 0.00 0.01 0.00 0.07 2 15 -0.26 -0.22 -0.01 -0.24 -0.21 -0.01 0.00 0.00 -0.02 3 15 -0.26 0.22 -0.01 0.24 -0.21 0.01 0.00 0.00 -0.02 4 17 0.19 0.17 -0.20 -0.19 -0.22 0.24 0.00 -0.03 0.02 5 17 -0.22 -0.25 -0.13 0.18 0.25 0.11 0.02 0.01 0.00 6 17 0.05 0.05 0.34 -0.04 -0.04 -0.35 -0.01 0.02 0.04 7 17 -0.22 0.25 -0.13 -0.18 0.25 -0.11 0.02 -0.01 0.00 8 17 0.05 -0.05 0.34 0.04 -0.04 0.35 -0.01 -0.02 0.04 9 17 0.19 -0.17 -0.20 0.19 -0.22 -0.24 0.00 0.03 0.02 10 6 0.07 0.00 0.00 0.00 0.07 -0.01 -0.01 -0.49 -0.21 11 6 0.08 -0.01 0.00 -0.02 0.06 0.00 0.02 0.00 0.31 12 6 0.08 0.01 0.00 0.02 0.06 0.00 0.02 0.00 0.31 13 6 0.07 0.00 0.00 0.00 0.07 0.01 -0.01 0.49 -0.21 14 8 -0.04 0.00 0.01 0.00 -0.04 0.00 -0.01 0.19 -0.24 15 8 0.00 0.07 0.00 0.05 0.01 0.00 -0.01 0.00 -0.14 16 8 0.00 -0.07 0.00 -0.05 0.01 0.00 -0.01 0.00 -0.14 17 8 -0.04 0.00 0.01 0.00 -0.04 0.00 -0.01 -0.19 -0.24 25 26 27 A A A Frequencies -- 384.5817 408.3282 408.7021 Red. masses -- 13.2325 14.2576 18.1871 Frc consts -- 1.1531 1.4006 1.7899 IR Inten -- 0.0046 0.1405 8.5892 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.03 0.00 0.07 0.00 0.18 2 15 0.00 0.00 0.06 0.00 0.03 -0.02 -0.01 -0.03 0.15 3 15 0.00 0.00 -0.06 0.00 0.03 0.02 -0.01 0.03 0.15 4 17 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 0.04 -0.03 5 17 0.03 0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 6 17 -0.03 0.04 0.07 0.00 -0.01 -0.01 0.04 -0.06 -0.11 7 17 -0.03 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.01 -0.01 8 17 0.03 0.04 -0.07 0.00 0.00 0.01 0.04 0.06 -0.11 9 17 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 -0.04 -0.03 10 6 0.57 0.00 -0.06 0.07 0.06 0.46 0.03 0.36 -0.32 11 6 -0.01 0.00 -0.29 -0.10 -0.08 -0.01 -0.03 -0.21 0.08 12 6 0.01 0.00 0.29 0.10 -0.07 0.02 -0.04 0.21 0.08 13 6 -0.57 0.00 0.06 -0.07 0.06 -0.46 0.03 -0.36 -0.31 14 8 -0.23 0.00 -0.02 0.01 -0.01 0.50 -0.03 -0.14 -0.30 15 8 0.01 0.01 0.14 -0.08 -0.10 0.02 -0.17 -0.11 -0.01 16 8 -0.01 0.01 -0.14 0.08 -0.10 -0.02 -0.17 0.11 -0.01 17 8 0.23 0.00 0.01 -0.01 0.00 -0.50 -0.03 0.14 -0.29 28 29 30 A A A Frequencies -- 412.6365 422.3655 424.5244 Red. masses -- 16.4667 25.4067 18.5228 Frc consts -- 1.6519 2.6704 1.9668 IR Inten -- 59.3255 2.5195 52.0697 Atom AN X Y Z X Y Z X Y Z 1 42 -0.11 0.00 0.08 -0.04 0.00 0.00 0.00 0.15 0.00 2 15 0.06 0.09 0.07 -0.13 0.42 0.02 -0.21 0.00 -0.01 3 15 0.06 -0.09 0.07 -0.13 -0.42 0.02 0.21 0.00 0.01 4 17 0.00 0.08 -0.05 0.02 0.24 -0.15 -0.01 0.02 -0.01 5 17 -0.07 -0.02 -0.03 0.16 0.06 0.05 -0.15 -0.04 -0.05 6 17 0.00 0.01 0.01 -0.03 0.06 0.09 -0.03 0.03 0.05 7 17 -0.07 0.02 -0.03 0.16 -0.06 0.05 0.15 -0.04 0.05 8 17 0.00 -0.01 0.01 -0.03 -0.06 0.09 0.03 0.03 -0.05 9 17 0.00 -0.08 -0.05 0.02 -0.24 -0.15 0.01 0.02 0.01 10 6 -0.10 0.14 -0.12 -0.05 -0.02 0.01 0.01 0.14 -0.14 11 6 0.07 0.46 0.02 0.28 -0.27 -0.02 -0.36 -0.22 0.03 12 6 0.06 -0.46 0.02 0.28 0.27 -0.02 0.36 -0.22 -0.03 13 6 -0.10 -0.14 -0.12 -0.05 0.02 0.01 -0.01 0.14 0.14 14 8 0.02 -0.05 -0.12 0.02 0.01 0.00 -0.01 -0.05 -0.14 15 8 0.35 0.23 -0.03 -0.13 0.08 0.01 -0.25 -0.34 0.02 16 8 0.35 -0.23 -0.03 -0.13 -0.08 0.01 0.25 -0.34 -0.02 17 8 0.02 0.05 -0.12 0.02 -0.01 0.00 0.01 -0.05 0.14 31 32 33 A A A Frequencies -- 443.4269 449.7837 457.3207 Red. masses -- 27.2329 29.1891 27.5999 Frc consts -- 3.1549 3.4792 3.4009 IR Inten -- 335.2840 2.1116 86.4463 Atom AN X Y Z X Y Z X Y Z 1 42 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.08 0.00 2 15 0.45 0.20 0.04 -0.04 0.06 0.54 0.36 -0.35 0.06 3 15 0.45 -0.20 0.04 0.04 0.06 -0.54 -0.36 -0.35 -0.06 4 17 -0.02 0.10 -0.06 -0.02 -0.17 0.14 0.03 0.15 -0.08 5 17 -0.26 -0.06 -0.08 0.06 0.02 0.05 0.24 0.09 0.08 6 17 -0.07 0.08 0.11 -0.07 0.10 0.24 0.00 0.04 0.05 7 17 -0.26 0.06 -0.08 -0.06 0.02 -0.05 -0.24 0.09 -0.08 8 17 -0.07 -0.08 0.11 0.07 0.10 -0.24 0.00 0.04 -0.05 9 17 -0.02 -0.10 -0.06 0.02 -0.17 -0.14 -0.03 0.15 0.08 10 6 0.10 -0.07 0.02 -0.20 -0.02 0.04 -0.02 0.19 -0.04 11 6 -0.25 -0.07 -0.01 0.00 0.00 0.16 -0.17 -0.10 0.04 12 6 -0.25 0.07 -0.01 0.00 0.00 -0.16 0.17 -0.10 -0.04 13 6 0.10 0.07 0.02 0.20 -0.02 -0.04 0.02 0.19 0.04 14 8 -0.03 0.02 0.03 0.06 0.01 0.03 0.01 -0.07 -0.03 15 8 -0.12 -0.20 0.02 -0.01 -0.01 -0.07 -0.14 -0.17 0.00 16 8 -0.12 0.20 0.02 0.01 -0.01 0.07 0.14 -0.17 0.00 17 8 -0.03 -0.02 0.03 -0.06 0.01 -0.03 -0.01 -0.07 0.03 34 35 36 A A A Frequencies -- 466.3855 477.0887 483.1000 Red. masses -- 24.5709 15.2121 27.7495 Frc consts -- 3.1489 2.0400 3.8157 IR Inten -- 177.9040 87.7475 250.5529 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.08 -0.08 0.00 0.02 0.00 0.03 0.00 2 15 -0.02 -0.06 0.46 0.17 -0.13 -0.05 0.31 0.42 -0.02 3 15 -0.02 0.06 0.46 0.17 0.13 -0.05 -0.31 0.42 0.02 4 17 0.01 0.09 -0.09 -0.02 -0.04 0.03 0.01 -0.19 0.11 5 17 -0.06 -0.02 -0.05 -0.07 -0.03 -0.02 0.12 0.00 0.03 6 17 0.06 -0.10 -0.21 -0.02 0.00 0.02 0.07 -0.11 -0.15 7 17 -0.06 0.02 -0.05 -0.07 0.03 -0.02 -0.12 0.00 -0.03 8 17 0.06 0.10 -0.21 -0.02 0.00 0.02 -0.07 -0.11 0.15 9 17 0.01 -0.09 -0.09 -0.02 0.04 0.03 -0.01 -0.19 -0.11 10 6 -0.05 -0.36 0.11 -0.31 0.03 0.00 0.01 0.06 -0.08 11 6 0.07 -0.04 -0.14 0.46 -0.28 -0.02 -0.15 -0.13 0.01 12 6 0.07 0.04 -0.14 0.46 0.28 -0.02 0.15 -0.13 -0.01 13 6 -0.05 0.36 0.11 -0.31 -0.03 0.00 -0.01 0.06 0.08 14 8 0.03 0.11 0.10 0.11 -0.01 -0.02 -0.01 -0.02 -0.11 15 8 0.00 0.05 0.04 -0.07 0.20 0.00 -0.16 -0.19 0.01 16 8 0.00 -0.05 0.04 -0.07 -0.20 0.00 0.16 -0.19 -0.01 17 8 0.03 -0.11 0.10 0.11 0.01 -0.02 0.01 -0.02 0.11 37 38 39 A A A Frequencies -- 512.0640 529.0086 567.0515 Red. masses -- 12.3709 12.3843 15.0390 Frc consts -- 1.9112 2.0420 2.8491 IR Inten -- 0.0440 0.0397 114.4534 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.17 2 15 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 0.08 3 15 0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.00 0.08 4 17 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 5 17 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 6 17 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 17 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 8 17 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 17 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 10 6 0.33 0.02 -0.02 -0.02 0.39 -0.02 0.02 0.23 0.07 11 6 0.06 0.00 0.59 0.41 -0.36 -0.05 0.05 0.00 0.61 12 6 -0.06 0.00 -0.59 -0.41 -0.36 0.05 0.05 0.00 0.61 13 6 -0.33 0.02 0.02 0.02 0.39 0.02 0.02 -0.23 0.07 14 8 -0.09 -0.01 0.01 0.01 -0.13 0.00 0.00 -0.05 0.09 15 8 -0.01 0.01 -0.18 -0.12 0.12 0.01 -0.01 0.00 -0.18 16 8 0.01 0.01 0.18 0.12 0.12 -0.01 -0.01 0.00 -0.18 17 8 0.09 -0.01 -0.01 -0.01 -0.13 0.00 0.00 0.05 0.09 40 41 42 A A A Frequencies -- 586.3102 600.0287 1938.0832 Red. masses -- 14.5716 14.5779 13.4064 Frc consts -- 2.9513 3.0924 29.6693 IR Inten -- 109.2805 113.3902 1604.9585 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 0.01 0.00 -0.16 0.00 0.00 0.00 0.00 2 15 0.04 -0.05 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 3 15 0.04 0.05 0.00 0.03 0.03 0.00 0.00 0.00 0.00 4 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.63 -0.01 -0.04 -0.01 0.53 -0.02 0.03 0.02 0.56 11 6 0.19 -0.09 -0.02 -0.26 0.31 0.01 0.06 0.07 -0.01 12 6 0.19 0.09 -0.02 0.26 0.31 -0.01 0.06 -0.07 -0.01 13 6 0.63 0.01 -0.04 0.01 0.53 0.02 0.03 -0.02 0.56 14 8 -0.19 0.00 0.01 0.00 -0.15 0.01 -0.02 -0.02 -0.41 15 8 0.00 0.09 0.00 0.13 -0.02 -0.01 -0.04 -0.05 0.00 16 8 0.00 -0.09 0.00 -0.13 -0.02 0.01 -0.04 0.05 0.00 17 8 -0.19 0.00 0.01 0.00 -0.15 -0.01 -0.02 0.02 -0.41 43 44 45 A A A Frequencies -- 1941.5191 1952.3661 2019.1297 Red. masses -- 13.3577 13.3433 13.2981 Frc consts -- 29.6665 29.9666 31.9424 IR Inten -- 813.1311 588.3836 544.6628 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.09 -0.02 -0.02 -0.35 0.03 0.02 0.46 11 6 0.37 0.43 -0.03 0.30 0.34 -0.03 0.23 0.26 -0.02 12 6 0.37 -0.43 -0.03 -0.30 0.34 0.03 -0.23 0.26 0.02 13 6 -0.01 0.00 -0.09 0.02 -0.02 0.35 -0.03 0.02 -0.46 14 8 0.00 0.00 0.07 0.01 0.01 0.25 -0.02 -0.01 -0.32 15 8 -0.27 -0.30 0.02 -0.22 -0.25 0.02 -0.16 -0.18 0.01 16 8 -0.27 0.30 0.02 0.22 -0.25 -0.02 0.16 -0.18 -0.01 17 8 0.00 0.00 0.07 -0.01 0.01 -0.25 0.02 -0.01 0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 15 and mass 30.97376 Atom 3 has atomic number 15 and mass 30.97376 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7413.818899774.60558********** X 1.00000 0.00000 0.00028 Y 0.00000 1.00000 0.00000 Z -0.00028 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01168 0.00886 0.00758 Rotational constants (GHZ): 0.24343 0.18464 0.15787 Zero-point vibrational energy 114418.5 (Joules/Mol) 27.34667 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.87 29.18 66.01 72.52 89.97 (Kelvin) 101.57 114.40 122.65 124.38 133.92 141.48 160.15 167.20 174.84 200.99 230.72 239.55 283.26 284.52 293.07 297.22 387.09 388.29 549.65 553.33 587.49 588.03 593.69 607.69 610.80 637.99 647.14 657.98 671.02 686.42 695.07 736.74 761.12 815.86 843.57 863.31 2788.47 2793.41 2809.02 2905.07 Zero-point correction= 0.043580 (Hartree/Particle) Thermal correction to Energy= 0.067035 Thermal correction to Enthalpy= 0.067979 Thermal correction to Gibbs Free Energy= -0.014396 Sum of electronic and zero-point Energies= -623.649332 Sum of electronic and thermal Energies= -623.625877 Sum of electronic and thermal Enthalpies= -623.624933 Sum of electronic and thermal Free Energies= -623.707308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.065 73.774 173.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.070 Vibrational 40.287 67.812 93.899 Vibration 1 0.593 1.987 7.694 Vibration 2 0.593 1.986 6.607 Vibration 3 0.595 1.979 4.988 Vibration 4 0.595 1.977 4.801 Vibration 5 0.597 1.972 4.376 Vibration 6 0.598 1.968 4.137 Vibration 7 0.600 1.963 3.903 Vibration 8 0.601 1.959 3.766 Vibration 9 0.601 1.959 3.739 Vibration 10 0.602 1.954 3.594 Vibration 11 0.604 1.950 3.487 Vibration 12 0.607 1.940 3.246 Vibration 13 0.608 1.936 3.162 Vibration 14 0.609 1.931 3.076 Vibration 15 0.615 1.914 2.808 Vibration 16 0.622 1.891 2.546 Vibration 17 0.624 1.884 2.475 Vibration 18 0.636 1.844 2.162 Vibration 19 0.637 1.843 2.154 Vibration 20 0.639 1.835 2.099 Vibration 21 0.641 1.831 2.074 Vibration 22 0.673 1.730 1.602 Vibration 23 0.674 1.729 1.597 Vibration 24 0.751 1.509 1.031 Vibration 25 0.754 1.503 1.021 Vibration 26 0.773 1.452 0.933 Vibration 27 0.773 1.451 0.931 Vibration 28 0.776 1.443 0.917 Vibration 29 0.785 1.422 0.884 Vibration 30 0.787 1.417 0.877 Vibration 31 0.803 1.375 0.816 Vibration 32 0.809 1.361 0.796 Vibration 33 0.815 1.345 0.774 Vibration 34 0.824 1.325 0.748 Vibration 35 0.834 1.301 0.718 Vibration 36 0.839 1.288 0.702 Vibration 37 0.867 1.223 0.629 Vibration 38 0.884 1.186 0.589 Vibration 39 0.923 1.103 0.510 Vibration 40 0.943 1.061 0.474 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.418635D+07 6.621836 15.247341 Total V=0 0.464581D+27 26.667062 61.403179 Vib (Bot) 0.977930D-09 -9.009692 -20.745583 Vib (Bot) 1 0.176664D+02 1.247149 2.871666 Vib (Bot) 2 0.102143D+02 1.009210 2.323791 Vib (Bot) 3 0.450746D+01 0.653932 1.505734 Vib (Bot) 4 0.410096D+01 0.612886 1.411221 Vib (Bot) 5 0.330147D+01 0.518708 1.194368 Vib (Bot) 6 0.292140D+01 0.465590 1.072062 Vib (Bot) 7 0.259018D+01 0.413330 0.951729 Vib (Bot) 8 0.241393D+01 0.382725 0.881257 Vib (Bot) 9 0.237980D+01 0.376541 0.867018 Vib (Bot) 10 0.220778D+01 0.343956 0.791989 Vib (Bot) 11 0.208774D+01 0.319676 0.736082 Vib (Bot) 12 0.183954D+01 0.264709 0.609515 Vib (Bot) 13 0.176003D+01 0.245521 0.565333 Vib (Bot) 14 0.168104D+01 0.225579 0.519414 Vib (Bot) 15 0.145565D+01 0.163057 0.375454 Vib (Bot) 16 0.126059D+01 0.100572 0.231576 Vib (Bot) 17 0.121177D+01 0.083422 0.192085 Vib (Bot) 18 0.101399D+01 0.006035 0.013897 Vib (Bot) 19 0.100917D+01 0.003964 0.009128 Vib (Bot) 20 0.977487D+00 -0.009889 -0.022771 Vib (Bot) 21 0.962763D+00 -0.016481 -0.037948 Vib (Bot) 22 0.718689D+00 -0.143459 -0.330326 Vib (Bot) 23 0.716151D+00 -0.144995 -0.333864 Vib (Bot) 24 0.472612D+00 -0.325495 -0.749481 Vib (Bot) 25 0.468624D+00 -0.329175 -0.757954 Vib (Bot) 26 0.433826D+00 -0.362685 -0.835113 Vib (Bot) 27 0.433308D+00 -0.363203 -0.836307 Vib (Bot) 28 0.427913D+00 -0.368644 -0.848835 Vib (Bot) 29 0.414976D+00 -0.381977 -0.879535 Vib (Bot) 30 0.412180D+00 -0.384913 -0.886295 Vib (Bot) 31 0.388787D+00 -0.410288 -0.944723 Vib (Bot) 32 0.381333D+00 -0.418696 -0.964082 Vib (Bot) 33 0.372746D+00 -0.428587 -0.986858 Vib (Bot) 34 0.362762D+00 -0.440378 -1.014009 Vib (Bot) 35 0.351431D+00 -0.454160 -1.045743 Vib (Bot) 36 0.345273D+00 -0.461837 -1.063420 Vib (Bot) 37 0.317510D+00 -0.498243 -1.147247 Vib (Bot) 38 0.302597D+00 -0.519135 -1.195352 Vib (Bot) 39 0.272203D+00 -0.565106 -1.301206 Vib (Bot) 40 0.258256D+00 -0.587950 -1.353804 Vib (Bot) 41 0.248847D+00 -0.604068 -1.390917 Vib (V=0) 0.108526D+12 11.035533 25.410255 Vib (V=0) 1 0.181735D+02 1.259439 2.899965 Vib (V=0) 2 0.107266D+02 1.030460 2.372722 Vib (V=0) 3 0.503511D+01 0.702009 1.616435 Vib (V=0) 4 0.463133D+01 0.665706 1.532844 Vib (V=0) 5 0.383912D+01 0.584232 1.345243 Vib (V=0) 6 0.346388D+01 0.539562 1.242388 Vib (V=0) 7 0.313800D+01 0.496653 1.143586 Vib (V=0) 8 0.296517D+01 0.472050 1.086935 Vib (V=0) 9 0.293176D+01 0.467129 1.075604 Vib (V=0) 10 0.276369D+01 0.441490 1.016568 Vib (V=0) 11 0.264678D+01 0.422718 0.973343 Vib (V=0) 12 0.240628D+01 0.381346 0.878082 Vib (V=0) 13 0.232968D+01 0.367296 0.845730 Vib (V=0) 14 0.225383D+01 0.352920 0.812629 Vib (V=0) 15 0.203913D+01 0.309445 0.712523 Vib (V=0) 16 0.185612D+01 0.268607 0.618491 Vib (V=0) 17 0.181088D+01 0.257889 0.593811 Vib (V=0) 18 0.163057D+01 0.212339 0.488928 Vib (V=0) 19 0.162624D+01 0.211186 0.486273 Vib (V=0) 20 0.159794D+01 0.203561 0.468718 Vib (V=0) 21 0.158486D+01 0.199990 0.460494 Vib (V=0) 22 0.137551D+01 0.138463 0.318823 Vib (V=0) 23 0.137343D+01 0.137805 0.317308 Vib (V=0) 24 0.118801D+01 0.074821 0.172282 Vib (V=0) 25 0.118528D+01 0.073821 0.169979 Vib (V=0) 26 0.116197D+01 0.065195 0.150117 Vib (V=0) 27 0.116163D+01 0.065068 0.149825 Vib (V=0) 28 0.115811D+01 0.063750 0.146790 Vib (V=0) 29 0.114977D+01 0.060612 0.139565 Vib (V=0) 30 0.114799D+01 0.059938 0.138013 Vib (V=0) 31 0.113337D+01 0.054371 0.125194 Vib (V=0) 32 0.112882D+01 0.052625 0.121173 Vib (V=0) 33 0.112365D+01 0.050631 0.116582 Vib (V=0) 34 0.111773D+01 0.048339 0.111304 Vib (V=0) 35 0.111115D+01 0.045772 0.105395 Vib (V=0) 36 0.110763D+01 0.044394 0.102222 Vib (V=0) 37 0.109229D+01 0.038340 0.088280 Vib (V=0) 38 0.108444D+01 0.035204 0.081060 Vib (V=0) 39 0.106929D+01 0.029097 0.066998 Vib (V=0) 40 0.106276D+01 0.026434 0.060867 Vib (V=0) 41 0.105850D+01 0.024692 0.056855 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.103034D+08 7.012981 16.147987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000089341 -0.000003546 -0.000114917 2 15 -0.000020496 -0.000013419 -0.000095555 3 15 -0.000095415 0.000013608 -0.000009886 4 17 0.000030676 -0.000007096 -0.000014621 5 17 0.000028772 -0.000022730 0.000039322 6 17 0.000041143 0.000016026 -0.000014107 7 17 0.000040794 0.000022654 0.000026351 8 17 -0.000010300 -0.000016346 0.000042251 9 17 -0.000012175 0.000007773 0.000030367 10 6 -0.000017713 0.000141146 0.000008021 11 6 0.000086676 -0.000006782 0.000028852 12 6 0.000036768 0.000009977 0.000096305 13 6 -0.000008294 -0.000140396 0.000013831 14 8 0.000009263 -0.000136555 -0.000000077 15 8 -0.000029619 0.000009040 0.000005411 16 8 0.000003136 -0.000010112 -0.000035971 17 8 0.000006125 0.000136758 -0.000005576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141146 RMS 0.000054595 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Mo 2 P 1 0.000003( 1) 3 P 1 0.000005( 2) 2 -0.000004( 17) 4 Cl 3 0.000002( 3) 1 0.000138( 18) 2 -0.000009( 32) 0 5 Cl 3 -0.000031( 4) 1 0.000175( 19) 2 -0.000020( 33) 0 6 Cl 3 0.000006( 5) 1 0.000181( 20) 2 0.000030( 34) 0 7 Cl 2 -0.000030( 6) 1 0.000176( 21) 3 -0.000021( 35) 0 8 Cl 2 0.000005( 7) 1 0.000182( 22) 3 0.000028( 36) 0 9 Cl 2 0.000001( 8) 1 0.000134( 23) 3 -0.000007( 37) 0 10 C 1 0.000004( 9) 3 0.000024( 24) 2 -0.000020( 38) 0 11 C 1 -0.000038( 10) 10 -0.000007( 25) 3 -0.000009( 39) 0 12 C 1 -0.000039( 11) 11 0.000151( 26) 10 0.000009( 40) 0 13 C 1 0.000004( 12) 11 0.000019( 27) 12 -0.000012( 41) 0 14 O 10 -0.000136( 13) 1 0.000005( 28) 11 -0.000001( 42) 0 15 O 11 -0.000003( 14) 1 -0.000060( 29) 12 0.000001( 43) 0 16 O 12 -0.000003( 15) 1 -0.000072( 30) 11 0.000002( 44) 0 17 O 13 -0.000137( 16) 1 -0.000011( 31) 11 0.000000( 45) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000181629 RMS 0.000073432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00007 0.00007 0.00012 0.00013 0.00165 Eigenvalues --- 0.00625 0.05814 0.06528 0.07159 0.07972 Eigenvalues --- 0.08088 0.08270 0.08833 0.09193 0.09513 Eigenvalues --- 0.10110 0.10813 0.10889 0.11842 0.12643 Eigenvalues --- 0.12958 0.13139 0.13631 0.14367 0.15182 Eigenvalues --- 0.16453 0.16918 0.16976 0.18808 0.18947 Eigenvalues --- 0.21078 0.26487 0.41101 0.41445 0.44061 Eigenvalues --- 0.44856 0.57107 0.57695 0.61886 0.71454 Eigenvalues --- 0.82860 0.98399 0.98805 0.99568 1.02511 Angle between quadratic step and forces= 86.61 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67915 0.00000 0.00000 -0.00005 -0.00005 4.67910 B2 4.67915 0.00001 0.00000 -0.00005 -0.00005 4.67910 B3 4.00359 0.00000 0.00000 0.00009 0.00009 4.00368 B4 4.00251 -0.00003 0.00000 -0.00014 -0.00014 4.00237 B5 3.99577 0.00001 0.00000 0.00014 0.00014 3.99591 B6 4.00251 -0.00003 0.00000 -0.00014 -0.00014 4.00237 B7 3.99577 0.00001 0.00000 0.00014 0.00014 3.99591 B8 4.00359 0.00000 0.00000 0.00009 0.00009 4.00368 B9 3.88285 0.00000 0.00000 0.00007 0.00007 3.88293 B10 3.81863 -0.00004 0.00000 -0.00022 -0.00022 3.81841 B11 3.81863 -0.00004 0.00000 -0.00022 -0.00022 3.81841 B12 3.88285 0.00000 0.00000 0.00008 0.00008 3.88293 B13 2.22003 -0.00014 0.00000 -0.00015 -0.00015 2.21988 B14 2.22299 0.00000 0.00000 0.00000 0.00000 2.22299 B15 2.22299 0.00000 0.00000 0.00000 0.00000 2.22299 B16 2.22003 -0.00014 0.00000 -0.00015 -0.00015 2.21988 A1 1.64566 0.00000 0.00000 -0.00011 -0.00011 1.64555 A2 2.05272 0.00014 0.00000 0.00013 0.00013 2.05285 A3 2.02248 0.00017 0.00000 0.00043 0.00043 2.02291 A4 2.08525 0.00018 0.00000 0.00031 0.00031 2.08556 A5 2.02245 0.00018 0.00000 0.00045 0.00045 2.02291 A6 2.08523 0.00018 0.00000 0.00033 0.00033 2.08556 A7 2.05277 0.00013 0.00000 0.00008 0.00008 2.05285 A8 1.54841 0.00002 0.00000 0.00020 0.00020 1.54861 A9 1.56950 -0.00001 0.00000 -0.00018 -0.00018 1.56932 A10 1.51914 0.00015 0.00000 0.00048 0.00048 1.51962 A11 1.55546 0.00002 0.00000 0.00015 0.00015 1.55561 A12 3.11318 0.00000 0.00000 0.00003 0.00003 3.11322 A13 3.10465 -0.00006 0.00000 -0.00034 -0.00034 3.10431 A14 3.10476 -0.00007 0.00000 -0.00046 -0.00046 3.10431 A15 3.11335 -0.00001 0.00000 -0.00013 -0.00013 3.11322 D1 -0.70612 -0.00001 0.00000 -0.00005 -0.00005 -0.70617 D2 -2.75844 -0.00002 0.00000 -0.00014 -0.00014 -2.75857 D3 1.43022 0.00003 0.00000 -0.00012 -0.00012 1.43011 D4 -2.75820 -0.00002 0.00000 -0.00037 -0.00037 -2.75858 D5 1.43049 0.00003 0.00000 -0.00039 -0.00039 1.43010 D6 -0.70588 -0.00001 0.00000 -0.00029 -0.00029 -0.70617 D7 1.60719 -0.00002 0.00000 -0.00012 -0.00012 1.60707 D8 -1.55989 -0.00001 0.00000 0.00020 0.00020 -1.55969 D9 1.55553 0.00001 0.00000 0.00013 0.00013 1.55567 D10 1.57033 -0.00001 0.00000 -0.00023 -0.00023 1.57010 D11 0.82879 0.00000 0.00000 -0.00827 -0.00827 0.82052 D12 -0.28162 0.00000 0.00000 0.01126 0.01126 -0.27035 D13 -0.28279 0.00000 0.00000 0.01248 0.01248 -0.27032 D14 -0.69845 0.00000 0.00000 -0.00066 -0.00066 -0.69911 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 36 minutes 35.9 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 1 15:44:12 2011.