Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36481/Gau-28055.inp -scrdir=/home/scan-user-1/run/36481/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 28056. 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.5075173.cx1/rwf ------------------------------------------------------------------ # freq rb3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- cis_freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 C 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 1 B4 4 A3 3 D2 0 O 4 B5 1 A4 5 D3 0 O 5 B6 1 A5 4 D4 0 O 3 B7 1 A6 4 D5 0 O 2 B8 1 A7 4 D6 0 P 1 B9 4 A8 6 D7 0 P 1 B10 4 A9 6 D8 0 Cl 10 B11 1 A10 4 D9 0 Cl 10 B12 1 A11 4 D10 0 Cl 10 B13 1 A12 4 D11 0 Cl 11 B14 1 A13 4 D12 0 Cl 11 B15 1 A14 4 D13 0 Cl 11 B16 1 A15 4 D14 0 Variables: B1 2.05775 B2 2.05775 B3 2.01167 B4 2.01167 B5 1.17568 B6 1.17567 B7 1.17311 B8 1.17311 B9 2.51206 B10 2.51206 B11 2.2398 B12 2.2362 B13 2.23987 B14 2.23981 B15 2.23987 B16 2.2362 A1 178.35447 A2 89.74384 A3 87.06101 A4 177.83154 A5 177.83451 A6 177.92735 A7 177.93142 A8 89.41006 A9 176.09 A10 118.18922 A11 120.36397 A12 115.99919 A13 118.17731 A14 116.00756 A15 120.36701 D1 43.52674 D2 -89.79089 D3 -11.28201 D4 -11.27545 D5 -41.4029 D6 45.89101 D7 170.41104 D8 14.40398 D9 141.37292 D10 -95.51517 D11 24.20985 D12 115.66189 D13 -1.49987 D14 -121.23339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0577 calculate D2E/DX2 analytically ! ! B2 2.0577 calculate D2E/DX2 analytically ! ! B3 2.0117 calculate D2E/DX2 analytically ! ! B4 2.0117 calculate D2E/DX2 analytically ! ! B5 1.1757 calculate D2E/DX2 analytically ! ! B6 1.1757 calculate D2E/DX2 analytically ! ! B7 1.1731 calculate D2E/DX2 analytically ! ! B8 1.1731 calculate D2E/DX2 analytically ! ! B9 2.5121 calculate D2E/DX2 analytically ! ! B10 2.5121 calculate D2E/DX2 analytically ! ! B11 2.2398 calculate D2E/DX2 analytically ! ! B12 2.2362 calculate D2E/DX2 analytically ! ! B13 2.2399 calculate D2E/DX2 analytically ! ! B14 2.2398 calculate D2E/DX2 analytically ! ! B15 2.2399 calculate D2E/DX2 analytically ! ! B16 2.2362 calculate D2E/DX2 analytically ! ! A1 178.3545 calculate D2E/DX2 analytically ! ! A2 89.7438 calculate D2E/DX2 analytically ! ! A3 87.061 calculate D2E/DX2 analytically ! ! A4 177.8315 calculate D2E/DX2 analytically ! ! A5 177.8345 calculate D2E/DX2 analytically ! ! A6 177.9273 calculate D2E/DX2 analytically ! ! A7 177.9314 calculate D2E/DX2 analytically ! ! A8 89.4101 calculate D2E/DX2 analytically ! ! A9 176.09 calculate D2E/DX2 analytically ! ! A10 118.1892 calculate D2E/DX2 analytically ! ! A11 120.364 calculate D2E/DX2 analytically ! ! A12 115.9992 calculate D2E/DX2 analytically ! ! A13 118.1773 calculate D2E/DX2 analytically ! ! A14 116.0076 calculate D2E/DX2 analytically ! ! A15 120.367 calculate D2E/DX2 analytically ! ! D1 43.5267 calculate D2E/DX2 analytically ! ! D2 -89.7909 calculate D2E/DX2 analytically ! ! D3 -11.282 calculate D2E/DX2 analytically ! ! D4 -11.2755 calculate D2E/DX2 analytically ! ! D5 -41.4029 calculate D2E/DX2 analytically ! ! D6 45.891 calculate D2E/DX2 analytically ! ! D7 170.411 calculate D2E/DX2 analytically ! ! D8 14.404 calculate D2E/DX2 analytically ! ! D9 141.3729 calculate D2E/DX2 analytically ! ! D10 -95.5152 calculate D2E/DX2 analytically ! ! D11 24.2099 calculate D2E/DX2 analytically ! ! D12 115.6619 calculate D2E/DX2 analytically ! ! D13 -1.4999 calculate D2E/DX2 analytically ! ! D14 -121.2334 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 6 0 0.000000 0.000000 2.057745 3 6 0 0.059090 0.000000 -2.056897 4 6 0 1.458550 -1.385407 0.008994 5 6 0 1.458098 1.385524 0.032866 6 8 0 2.340521 -2.162794 0.006248 7 8 0 2.339525 2.163025 0.060904 8 8 0 0.135136 -0.001577 -3.227541 9 8 0 0.042308 0.001747 3.230094 10 15 0 -1.711146 -1.838824 0.033821 11 15 0 -1.709764 1.838554 -0.082951 12 17 0 -3.553546 -1.546971 1.273618 13 17 0 -2.628410 -2.564538 -1.872102 14 17 0 -1.030781 -3.797726 0.880485 15 17 0 -3.514617 1.546835 -1.376840 16 17 0 -1.005435 3.798275 -0.907822 17 17 0 -2.683177 2.562683 1.795528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057745 0.000000 3 C 2.057746 4.115067 0.000000 4 C 2.011666 2.871254 2.854075 0.000000 5 C 2.011667 2.854095 2.871238 2.771033 0.000000 6 O 3.186810 3.790034 3.760209 1.175675 3.656493 7 O 3.186811 3.760244 3.790006 3.656526 1.175674 8 O 3.230369 5.287014 1.173112 3.760527 3.782134 9 O 3.230372 1.173114 5.287019 3.782251 3.760527 10 P 2.512058 3.225765 3.299410 3.202058 4.521119 11 P 2.512061 3.299417 3.225769 4.521126 3.202186 12 Cl 4.079572 3.954196 5.151368 5.171700 5.937639 13 Cl 4.121912 5.378577 3.719363 4.651034 5.994284 14 Cl 4.032429 4.107453 4.923287 3.574290 5.811975 15 Cl 4.079328 5.151855 3.953045 5.937252 5.171188 16 Cl 4.032609 4.922640 4.108587 5.812257 3.574249 17 Cl 4.121978 3.719616 5.378527 5.994416 4.652186 6 7 8 9 10 6 O 0.000000 7 O 4.326165 0.000000 8 O 4.471239 4.512063 0.000000 9 O 4.512228 4.471252 6.458304 0.000000 10 P 4.064692 5.694160 4.173813 4.083928 0.000000 11 P 5.694168 4.064815 4.083893 4.173713 3.679231 12 Cl 6.060156 7.068454 6.021217 4.376813 2.239803 13 Cl 5.327276 7.125079 4.005393 6.304836 2.236197 14 Cl 3.847462 6.896465 5.713666 4.594364 2.239873 15 Cl 7.068021 6.059520 4.375314 6.021865 4.087194 16 Cl 6.896760 3.847237 4.595746 5.712596 5.758611 17 Cl 7.125251 5.328807 6.304724 4.005577 4.839598 11 12 13 14 15 11 P 0.000000 12 Cl 4.086758 0.000000 13 Cl 4.840680 3.433201 0.000000 14 Cl 5.758200 3.403644 3.413195 0.000000 15 Cl 2.239809 4.074073 4.234859 6.311044 0.000000 16 Cl 2.239866 6.310563 6.636963 7.803711 3.403668 17 Cl 2.236197 4.233105 6.304196 6.634946 3.433242 16 17 16 Cl 0.000000 17 Cl 3.413152 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000005 1.042154 -0.000033 2 6 0 -0.097323 1.071659 -2.055263 3 6 0 0.097327 1.071745 2.055198 4 6 0 -1.383428 2.500549 0.077414 5 6 0 1.383271 2.500707 -0.077506 6 8 0 -2.159303 3.382315 0.129564 7 8 0 2.159089 3.382522 -0.129659 8 8 0 0.151165 1.130998 3.225575 9 8 0 -0.151004 1.130773 -3.225656 10 15 0 -1.839355 -0.668508 0.028652 11 15 0 1.839429 -0.668445 -0.028646 12 17 0 -1.607541 -2.492914 -1.249832 13 17 0 -2.474643 -1.613077 1.953431 14 17 0 -3.835715 0.023736 -0.714570 15 17 0 1.608186 -2.491694 1.251602 16 17 0 3.836382 0.024173 0.712609 17 17 0 2.473333 -1.614754 -1.953028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316217 0.1748462 0.1495750 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 996.6151954353 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) = -623.577071957 A.U. after 18 cycles Convg = 0.2238D-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. 29 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 2.69D-10 3.69D-06. 8 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 4.14D-13 1.49D-07. 3 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 5.58D-16 6.11D-09. Inverted reduced A of dimension 346 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 -1.19933 -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 -- -0.50986 -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 -0.35127 -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 0.35758 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42701 0.45912 0.47470 0.47538 Alpha virt. eigenvalues -- 0.47954 0.49208 0.51455 0.52552 0.52707 Alpha virt. eigenvalues -- 0.56707 0.57113 0.57417 0.62460 0.62881 Alpha virt. eigenvalues -- 0.63730 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 0.72333 0.72472 Alpha virt. eigenvalues -- 0.73333 0.75738 0.76856 0.77032 0.78512 Alpha virt. eigenvalues -- 0.79533 0.79790 0.79951 0.82038 0.82680 Alpha virt. eigenvalues -- 0.83240 0.86248 0.89190 0.89951 0.91645 Alpha virt. eigenvalues -- 0.93951 1.19155 1.19829 1.23418 1.63285 Alpha virt. eigenvalues -- 1.74867 1.76749 1.77347 5.93366 6.26399 Alpha virt. eigenvalues -- 6.32633 6.39267 6.84735 7.80029 12.49285 Alpha virt. eigenvalues -- 15.33215 17.56859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167359 -0.033370 -0.033393 -0.017962 -0.018003 0.007013 2 C -0.033370 5.385366 -0.009486 -0.010014 -0.010903 -0.000032 3 C -0.033393 -0.009486 5.385393 -0.010901 -0.010021 -0.000422 4 C -0.017962 -0.010014 -0.010901 5.433660 -0.018614 0.585594 5 C -0.018003 -0.010903 -0.010021 -0.018614 5.433714 -0.000444 6 O 0.007013 -0.000032 -0.000422 0.585594 -0.000444 7.494527 7 O 0.007012 -0.000423 -0.000032 -0.000444 0.585600 0.000067 8 O 0.009023 0.000014 0.593916 -0.000203 0.000008 0.000048 9 O 0.009025 0.593911 0.000014 0.000008 -0.000203 0.000035 10 P -0.015757 0.007021 0.009826 0.001706 -0.007431 -0.001250 11 P -0.015781 0.009828 0.007023 -0.007431 0.001718 0.000025 12 Cl -0.044324 -0.000863 -0.000044 0.000087 0.000127 0.000000 13 Cl -0.041244 -0.000043 -0.000950 0.000246 0.000114 0.000003 14 Cl -0.042575 -0.001107 -0.000227 -0.000305 0.000173 0.000047 15 Cl -0.044328 -0.000044 -0.000866 0.000128 0.000087 0.000000 16 Cl -0.042562 -0.000228 -0.001106 0.000172 -0.000305 0.000000 17 Cl -0.041239 -0.000949 -0.000043 0.000114 0.000246 0.000000 7 8 9 10 11 12 1 Mo 0.007012 0.009023 0.009025 -0.015757 -0.015781 -0.044324 2 C -0.000423 0.000014 0.593911 0.007021 0.009828 -0.000863 3 C -0.000032 0.593916 0.000014 0.009826 0.007023 -0.000044 4 C -0.000444 -0.000203 0.000008 0.001706 -0.007431 0.000087 5 C 0.585600 0.000008 -0.000203 -0.007431 0.001718 0.000127 6 O 0.000067 0.000048 0.000035 -0.001250 0.000025 0.000000 7 O 7.494518 0.000035 0.000048 0.000025 -0.001250 0.000000 8 O 0.000035 7.481994 0.000000 -0.001105 -0.001124 0.000000 9 O 0.000048 0.000000 7.482005 -0.001124 -0.001106 0.000094 10 P 0.000025 -0.001105 -0.001124 4.220373 0.001820 0.154999 11 P -0.001250 -0.001124 -0.001106 0.001820 4.220390 -0.001861 12 Cl 0.000000 0.000000 0.000094 0.154999 -0.001861 7.080455 13 Cl 0.000000 0.000161 0.000000 0.159407 -0.000308 -0.032106 14 Cl 0.000000 0.000001 0.000069 0.156385 0.000061 -0.034084 15 Cl 0.000000 0.000095 0.000000 -0.001859 0.154991 -0.000046 16 Cl 0.000047 0.000068 0.000001 0.000061 0.156394 0.000000 17 Cl 0.000003 0.000000 0.000161 -0.000310 0.159405 0.000036 13 14 15 16 17 1 Mo -0.041244 -0.042575 -0.044328 -0.042562 -0.041239 2 C -0.000043 -0.001107 -0.000044 -0.000228 -0.000949 3 C -0.000950 -0.000227 -0.000866 -0.001106 -0.000043 4 C 0.000246 -0.000305 0.000128 0.000172 0.000114 5 C 0.000114 0.000173 0.000087 -0.000305 0.000246 6 O 0.000003 0.000047 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000047 0.000003 8 O 0.000161 0.000001 0.000095 0.000068 0.000000 9 O 0.000000 0.000069 0.000000 0.000001 0.000161 10 P 0.159407 0.156385 -0.001859 0.000061 -0.000310 11 P -0.000308 0.000061 0.154991 0.156394 0.159405 12 Cl -0.032106 -0.034084 -0.000046 0.000000 0.000036 13 Cl 7.063971 -0.034006 0.000036 0.000000 0.000000 14 Cl -0.034006 7.077910 0.000000 0.000000 0.000000 15 Cl 0.000036 0.000000 7.080473 -0.034083 -0.032102 16 Cl 0.000000 0.000000 -0.034083 7.077876 -0.034010 17 Cl 0.000000 0.000000 -0.032102 -0.034010 7.063967 Mulliken atomic charges: 1 1 Mo 0.191108 2 C 0.071323 3 C 0.071320 4 C 0.044157 5 C 0.044136 6 O -0.085211 7 O -0.085206 8 O -0.082930 9 O -0.082937 10 P 0.317213 11 P 0.317207 12 Cl -0.122469 13 Cl -0.115281 14 Cl -0.122342 15 Cl -0.122482 16 Cl -0.122326 17 Cl -0.115277 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191108 2 C 0.071323 3 C 0.071320 4 C 0.044157 5 C 0.044136 6 O -0.085211 7 O -0.085206 8 O -0.082930 9 O -0.082937 10 P 0.317213 11 P 0.317207 12 Cl -0.122469 13 Cl -0.115281 14 Cl -0.122342 15 Cl -0.122482 16 Cl -0.122326 17 Cl -0.115277 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.475270 2 C 1.141169 3 C 1.141147 4 C 1.240878 5 C 1.240868 6 O -0.834322 7 O -0.834315 8 O -0.735883 9 O -0.735899 10 P 1.761574 11 P 1.761573 12 Cl -0.435092 13 Cl -0.448941 14 Cl -0.451724 15 Cl -0.435103 16 Cl -0.451735 17 Cl -0.448926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.475270 2 C 1.141169 3 C 1.141147 4 C 1.240878 5 C 1.240868 6 O -0.834322 7 O -0.834315 8 O -0.735883 9 O -0.735899 10 P 1.761574 11 P 1.761573 12 Cl -0.435092 13 Cl -0.448941 14 Cl -0.451724 15 Cl -0.435103 16 Cl -0.451735 17 Cl -0.448926 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4657.2895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 1.3100 Z= -0.0001 Tot= 1.3100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0808 YY= -173.3864 ZZ= -173.1412 XY= 0.0000 XZ= -0.5382 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5447 YY= 1.1498 ZZ= 1.3949 XY= 0.0000 XZ= -0.5382 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0040 YYY= 4.3785 ZZZ= -0.0014 XYY= -0.0012 XXY= -0.5732 XXZ= 0.0012 XZZ= 0.0002 YZZ= 4.9578 YYZ= -0.0006 XYZ= 0.2284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.3084 YYYY= -3090.9001 ZZZZ= -2111.4424 XXXY= 0.0061 XXXZ= 1.1836 YYYX= -0.0101 YYYZ= 0.0079 ZZZX= -9.2893 ZZZY= -0.0054 XXYY= -1340.8081 XXZZ= -1087.1647 YYZZ= -815.2710 XXYZ= 0.0016 YYXZ= 1.9429 ZZXY= 0.0004 N-N= 9.966151954353D+02 E-N=-3.396140750316D+03 KE= 5.115409776169D+02 Exact polarizability: 250.257 0.002 231.729 0.845 0.001 212.635 Approx polarizability: 461.386 0.003 471.927 3.387 0.009 493.247 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 --- -1.7379 -0.0005 -0.0002 0.0004 1.0482 1.5142 Low frequencies --- 10.7616 17.6174 42.0526 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 -- 10.7448 17.6174 42.0526 Red. masses -- 29.7741 32.3080 19.3473 Frc consts -- 0.0020 0.0059 0.0202 IR Inten -- 0.0265 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 0.00 -0.12 -0.06 -0.11 -0.03 0.00 -0.21 -0.06 0.01 3 6 0.00 0.12 -0.06 0.11 -0.03 -0.01 0.21 -0.06 -0.01 4 6 0.02 0.03 -0.15 0.00 -0.02 0.08 0.02 -0.02 0.22 5 6 0.02 -0.03 -0.15 0.00 -0.02 -0.08 -0.02 -0.02 -0.22 6 8 0.04 0.05 -0.21 0.00 -0.02 0.12 0.04 -0.02 0.41 7 8 0.04 -0.05 -0.21 0.00 -0.02 -0.13 -0.04 -0.02 -0.41 8 8 -0.01 0.19 -0.07 0.17 -0.03 -0.01 0.34 -0.09 -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 -0.15 0.15 -0.18 0.05 -0.20 0.36 -0.02 0.09 -0.14 13 17 0.27 -0.20 0.03 -0.24 0.32 0.15 -0.16 -0.11 -0.12 14 17 -0.13 0.05 0.40 0.09 -0.04 -0.25 0.04 0.13 -0.08 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 -- 44.4307 56.2314 66.6748 Red. masses -- 28.2307 22.6547 17.5920 Frc consts -- 0.0328 0.0422 0.0461 IR Inten -- 0.1031 0.8284 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 -0.11 0.17 0.01 0.07 0.21 -0.12 -0.15 0.11 -0.03 3 6 0.11 0.17 -0.01 0.07 -0.21 -0.12 -0.15 -0.11 -0.03 4 6 -0.04 0.07 0.10 -0.07 -0.08 0.06 0.16 0.18 0.01 5 6 0.04 0.07 -0.10 -0.07 0.08 0.06 0.16 -0.18 0.01 6 8 -0.08 0.03 0.18 -0.13 -0.15 0.20 0.33 0.32 0.04 7 8 0.08 0.03 -0.18 -0.13 0.15 0.20 0.33 -0.32 0.04 8 8 0.17 0.24 -0.01 0.15 -0.37 -0.12 -0.31 -0.20 -0.02 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 0.41 0.02 0.01 -0.19 -0.14 0.06 0.09 -0.01 0.05 13 17 0.19 -0.09 -0.02 0.20 0.19 0.08 0.08 0.03 0.02 14 17 0.07 -0.27 -0.08 -0.05 -0.02 0.09 -0.11 -0.15 0.01 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 -- 78.3377 80.8710 86.2231 Red. masses -- 17.1876 19.5463 16.0796 Frc consts -- 0.0621 0.0753 0.0704 IR Inten -- 0.2442 0.4673 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 0.03 0.21 0.00 0.20 0.02 0.00 0.18 -0.05 -0.01 3 6 -0.03 0.21 0.00 0.20 -0.02 0.00 -0.18 -0.05 0.01 4 6 -0.05 -0.10 0.05 0.01 0.07 -0.01 0.00 0.01 0.18 5 6 0.05 -0.10 -0.05 0.01 -0.07 -0.01 0.00 0.01 -0.18 6 8 -0.13 -0.18 0.13 0.06 0.12 -0.05 0.00 -0.01 0.47 7 8 0.13 -0.18 -0.13 0.06 -0.12 -0.05 0.00 -0.01 -0.47 8 8 -0.07 0.57 -0.02 0.57 -0.06 -0.01 -0.42 -0.14 0.02 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 -0.16 -0.09 -0.01 0.09 0.07 0.00 0.00 -0.01 0.01 13 17 -0.04 -0.03 -0.02 -0.08 -0.01 0.00 0.09 0.08 0.02 14 17 0.00 0.02 -0.01 -0.19 -0.17 0.01 -0.02 -0.02 0.00 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 -- 92.6408 97.6401 97.9444 Red. masses -- 17.0892 27.5357 17.4445 Frc consts -- 0.0864 0.1547 0.0986 IR Inten -- 0.4117 0.0653 0.2571 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 -0.16 -0.05 -0.05 0.05 0.01 0.02 0.04 0.00 3 6 -0.01 0.16 -0.05 -0.06 -0.05 0.01 -0.02 0.04 0.00 4 6 0.01 0.01 0.16 -0.07 -0.09 -0.04 0.18 0.14 0.02 5 6 0.01 -0.01 0.16 -0.07 0.09 -0.04 -0.18 0.14 -0.02 6 8 0.03 0.01 0.47 -0.24 -0.23 -0.10 0.46 0.39 0.04 7 8 0.03 -0.01 0.46 -0.24 0.23 -0.10 -0.46 0.39 -0.04 8 8 0.01 0.43 -0.06 -0.16 -0.12 0.01 -0.06 0.14 0.00 9 8 0.01 -0.43 -0.06 -0.16 0.12 0.01 0.06 0.13 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 0.01 0.03 -0.06 0.29 0.31 -0.08 -0.03 -0.12 0.06 13 17 0.08 0.10 0.00 0.04 0.28 0.07 0.00 -0.13 -0.02 14 17 -0.06 -0.07 -0.05 -0.08 0.02 0.05 0.08 0.03 -0.01 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 -- 99.0359 104.8239 121.4527 Red. masses -- 31.4060 30.4141 29.3511 Frc consts -- 0.1815 0.1969 0.2551 IR Inten -- 0.0060 0.0089 0.5495 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 0.08 0.04 0.00 0.05 -0.01 0.00 0.00 -0.02 0.25 3 6 -0.08 0.04 0.00 -0.05 -0.01 0.00 0.00 0.02 0.25 4 6 0.01 -0.01 0.03 -0.07 -0.05 -0.01 0.00 0.02 0.04 5 6 -0.01 -0.01 -0.02 0.07 -0.05 0.01 0.00 -0.02 0.04 6 8 0.02 0.00 0.02 -0.21 -0.16 -0.05 0.00 0.04 -0.28 7 8 -0.02 0.00 -0.02 0.21 -0.16 0.04 0.00 -0.04 -0.28 8 8 -0.25 0.11 0.01 -0.15 -0.07 0.01 0.01 0.05 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 0.23 0.14 0.10 0.15 -0.05 0.16 -0.24 0.04 -0.18 13 17 -0.43 -0.15 0.02 0.03 -0.18 0.00 0.23 0.14 0.09 14 17 -0.17 -0.07 0.24 0.35 0.38 0.06 0.01 -0.18 -0.25 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 -- 139.1552 143.5457 165.4412 Red. masses -- 33.0940 34.7022 33.3620 Frc consts -- 0.3776 0.4213 0.5380 IR Inten -- 0.7362 1.3073 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 0.00 0.10 0.00 0.10 0.00 0.01 -0.01 0.00 0.00 3 6 0.00 0.10 0.00 0.10 0.00 0.01 0.01 0.00 0.00 4 6 -0.10 0.20 0.01 0.17 -0.09 0.00 0.00 0.01 0.04 5 6 0.10 0.20 -0.01 0.17 0.09 0.00 0.00 0.01 -0.04 6 8 -0.27 0.05 0.03 0.07 -0.18 -0.01 -0.01 0.01 -0.05 7 8 0.27 0.05 -0.03 0.07 0.18 -0.01 0.01 0.01 0.05 8 8 0.01 -0.19 0.02 -0.15 0.00 0.02 -0.14 0.01 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 -0.22 -0.13 0.26 -0.12 -0.03 -0.19 -0.20 0.29 -0.07 13 17 -0.01 -0.30 -0.17 -0.34 0.13 -0.02 0.00 -0.16 0.31 14 17 -0.12 -0.08 -0.09 -0.05 -0.32 0.21 0.17 -0.16 -0.28 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 -- 169.8683 175.7412 177.4573 Red. masses -- 30.9315 30.1996 32.8761 Frc consts -- 0.5259 0.5495 0.6100 IR Inten -- 0.0665 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 0.11 0.00 0.03 -0.01 0.02 0.19 0.00 0.09 0.00 3 6 0.11 0.00 0.03 -0.01 -0.02 0.19 0.00 0.09 0.00 4 6 0.20 -0.06 0.01 -0.02 0.00 0.11 -0.03 0.18 0.01 5 6 0.20 0.06 0.01 -0.02 0.00 0.11 0.03 0.18 -0.01 6 8 -0.06 -0.29 -0.01 -0.01 0.03 -0.17 -0.14 0.09 0.00 7 8 -0.06 0.29 -0.01 -0.01 -0.03 -0.17 0.14 0.09 0.00 8 8 -0.14 0.02 0.04 0.01 0.13 0.18 0.00 -0.11 0.01 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 -0.10 0.07 0.29 0.14 -0.27 0.02 -0.12 -0.13 -0.24 13 17 0.10 -0.19 -0.18 0.05 0.17 -0.27 -0.23 0.13 0.01 14 17 -0.23 -0.06 -0.13 -0.16 0.13 0.20 0.26 -0.19 0.22 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 -- 234.9556 235.5160 378.0697 Red. masses -- 34.3045 34.1339 13.5566 Frc consts -- 1.1158 1.1155 1.1417 IR Inten -- 12.8142 28.8339 11.5343 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 0.08 0.00 -0.09 0.00 0.00 -0.01 0.51 -0.17 3 6 0.00 0.08 0.00 -0.09 0.00 0.00 -0.01 -0.51 -0.17 4 6 0.00 0.11 0.00 -0.12 0.02 0.01 0.02 0.00 0.31 5 6 0.00 0.11 0.00 -0.12 -0.02 0.01 0.02 0.00 0.31 6 8 -0.09 0.04 0.01 -0.02 0.12 0.00 -0.01 0.00 -0.14 7 8 0.09 0.04 -0.01 -0.02 -0.12 0.00 -0.01 0.00 -0.14 8 8 0.00 -0.05 0.01 0.05 0.00 -0.01 -0.01 0.20 -0.22 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 0.16 -0.24 -0.23 -0.16 0.18 0.18 0.00 0.03 0.02 13 17 0.00 -0.06 0.34 -0.02 0.07 -0.33 -0.02 -0.03 0.05 14 17 -0.18 0.22 -0.10 0.24 -0.21 0.13 0.02 -0.01 0.01 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 -- 378.8682 396.0090 396.2742 Red. masses -- 13.9004 29.6060 22.0356 Frc consts -- 1.1756 2.7355 2.0388 IR Inten -- 0.0063 13.2762 8.8750 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 0.56 0.00 -0.05 -0.03 0.11 0.13 -0.02 -0.27 -0.35 3 6 -0.56 0.00 0.05 -0.03 -0.11 0.12 -0.02 0.27 -0.35 4 6 -0.01 0.00 -0.28 0.17 0.01 -0.05 0.03 0.02 0.11 5 6 0.01 0.00 0.28 0.17 -0.01 -0.05 0.03 -0.02 0.11 6 8 0.01 -0.01 0.13 0.03 -0.12 0.01 -0.01 -0.01 -0.04 7 8 -0.01 -0.01 -0.13 0.03 0.12 0.01 -0.01 0.01 -0.04 8 8 0.23 0.00 0.02 0.02 0.05 0.12 -0.01 -0.11 -0.34 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 0.48 -0.07 0.03 0.13 0.26 11 15 0.00 0.01 0.12 -0.11 -0.48 -0.07 0.03 -0.13 0.26 12 17 0.00 0.05 0.04 0.02 -0.24 -0.15 0.01 -0.16 -0.12 13 17 -0.03 -0.05 0.09 -0.06 -0.10 0.15 0.03 0.04 -0.10 14 17 0.04 -0.01 0.01 0.17 -0.07 0.06 -0.06 0.01 -0.03 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 -- 404.9584 407.8559 410.3294 Red. masses -- 14.6497 22.3781 26.5659 Frc consts -- 1.4155 2.1932 2.6354 IR Inten -- 1.9271 273.8040 8.4089 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 0.05 -0.45 -0.06 0.05 0.04 0.00 -0.05 -0.16 3 6 0.10 0.05 0.45 -0.06 -0.05 0.04 0.00 -0.05 0.16 4 6 0.10 -0.07 0.04 -0.10 -0.41 -0.01 -0.22 0.11 0.02 5 6 -0.10 -0.07 -0.04 -0.10 0.41 -0.01 0.22 0.11 -0.02 6 8 0.07 -0.09 -0.03 0.28 -0.10 -0.01 -0.13 0.19 0.00 7 8 -0.07 -0.09 0.03 0.28 0.10 -0.01 0.13 0.19 0.00 8 8 -0.01 0.00 0.49 0.02 0.02 0.03 0.01 0.02 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 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.06 0.03 13 17 -0.01 -0.02 0.03 -0.05 -0.06 0.10 -0.04 -0.03 0.06 14 17 0.04 -0.02 0.02 -0.23 0.06 -0.08 -0.29 0.09 -0.10 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 -- 418.9439 424.7103 431.7588 Red. masses -- 25.7963 17.6562 25.1728 Frc consts -- 2.6676 1.8764 2.7648 IR Inten -- 1.6888 76.7781 241.3048 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 0.27 -0.01 -0.14 0.09 0.08 0.04 -0.02 -0.19 -0.01 3 6 -0.27 -0.01 0.14 0.09 -0.08 0.04 0.02 -0.19 0.01 4 6 0.00 0.00 -0.20 -0.08 0.45 -0.01 -0.26 0.14 0.04 5 6 0.00 0.00 0.20 -0.08 -0.45 -0.01 0.26 0.14 -0.04 6 8 0.01 -0.01 0.09 -0.35 0.24 0.02 -0.18 0.23 0.00 7 8 -0.01 -0.01 -0.09 -0.35 -0.24 0.02 0.18 0.23 0.00 8 8 0.10 0.01 0.13 -0.03 0.03 0.05 -0.01 0.07 -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 0.01 -0.15 -0.12 -0.01 -0.05 -0.03 0.02 -0.20 -0.12 13 17 0.07 0.09 -0.21 -0.03 -0.03 0.06 -0.04 -0.08 0.12 14 17 -0.07 0.02 -0.04 -0.11 0.03 -0.04 0.05 -0.04 0.02 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 -- 436.8031 458.7826 465.4102 Red. masses -- 22.5499 19.9608 14.0113 Frc consts -- 2.5349 2.4754 1.7881 IR Inten -- 152.7007 45.8213 37.9596 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 -0.03 0.42 0.20 0.00 0.15 0.12 -0.28 -0.02 0.00 3 6 -0.03 -0.42 0.20 0.00 0.15 -0.12 -0.28 0.02 0.00 4 6 0.04 -0.03 -0.08 0.31 -0.20 -0.02 0.51 0.26 -0.02 5 6 0.04 0.03 -0.08 -0.31 -0.20 0.02 0.51 -0.26 -0.02 6 8 0.03 -0.05 0.01 0.25 -0.31 -0.01 -0.05 -0.24 0.00 7 8 0.03 0.05 0.01 -0.25 -0.31 0.01 -0.05 0.24 0.00 8 8 0.02 0.14 0.18 -0.01 -0.06 -0.13 0.10 -0.01 -0.01 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 0.01 -0.08 -0.08 -0.01 -0.10 -0.06 -0.01 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 -0.04 0.02 -0.03 -0.10 0.01 -0.03 -0.03 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 -- 514.1544 529.8062 563.7649 Red. masses -- 12.3710 12.3841 14.5706 Frc consts -- 1.9268 2.0481 2.7285 IR Inten -- 0.0187 0.2967 82.0304 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 0.32 -0.04 -0.02 0.04 0.41 0.02 0.03 -0.25 0.07 3 6 -0.32 -0.04 0.02 -0.04 0.41 -0.02 0.03 0.25 0.07 4 6 0.08 0.02 0.59 -0.40 -0.35 0.07 0.05 0.00 0.61 5 6 -0.08 0.02 -0.59 0.40 -0.35 -0.07 0.05 0.00 0.61 6 8 -0.02 -0.01 -0.19 0.11 0.11 -0.02 -0.01 0.00 -0.18 7 8 0.02 -0.01 0.19 -0.11 0.11 0.02 -0.01 0.00 -0.18 8 8 0.09 0.01 -0.01 0.01 -0.13 0.01 0.00 -0.06 0.09 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 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 17 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 17 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 15 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 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 -- 580.0679 597.6275 1945.2965 Red. masses -- 14.4267 14.5884 13.3562 Frc consts -- 2.8601 3.0699 29.7786 IR Inten -- 92.7444 105.3182 762.9161 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 0.64 0.02 -0.03 -0.01 -0.51 -0.02 0.00 0.00 -0.08 3 6 0.64 -0.02 -0.03 0.01 -0.51 0.02 0.00 0.00 -0.08 4 6 0.17 0.06 -0.04 -0.27 -0.33 0.01 -0.37 0.43 0.03 5 6 0.17 -0.06 -0.04 0.27 -0.33 -0.01 -0.37 -0.43 0.03 6 8 0.01 -0.09 0.01 0.14 0.02 -0.01 0.27 -0.31 -0.02 7 8 0.01 0.09 0.01 -0.14 0.02 0.01 0.27 0.31 -0.02 8 8 -0.19 0.00 0.01 0.00 0.15 -0.01 0.00 0.00 0.06 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 -- 1948.6511 1958.3483 2023.2996 Red. masses -- 13.4083 13.3437 13.2993 Frc consts -- 29.9980 30.1514 32.0775 IR Inten -- 1498.2900 632.7383 597.8388 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 0.03 -0.03 0.56 0.02 -0.02 0.32 0.02 -0.02 0.48 3 6 0.03 0.03 0.56 -0.02 -0.02 -0.32 -0.02 -0.02 -0.48 4 6 -0.06 0.06 0.00 -0.31 0.36 0.02 0.22 -0.25 -0.01 5 6 -0.06 -0.06 0.00 0.31 0.36 -0.02 -0.22 -0.25 0.01 6 8 0.04 -0.05 0.00 0.22 -0.25 -0.01 -0.15 0.17 0.01 7 8 0.04 0.05 0.00 -0.22 -0.25 0.01 0.15 0.17 -0.01 8 8 -0.02 -0.02 -0.41 0.01 0.01 0.23 0.02 0.02 0.33 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 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 -- 7791.76263******************** 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 111301.7 (Joules/Mol) 26.60175 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.46 25.35 60.50 63.93 80.90 (Kelvin) 95.93 112.71 116.36 124.06 133.29 140.48 140.92 142.49 150.82 174.74 200.21 206.53 238.03 244.40 252.85 255.32 338.05 338.85 543.96 545.11 569.77 570.15 582.64 586.81 590.37 602.77 611.06 621.20 628.46 660.09 669.62 739.75 762.27 811.13 834.59 859.85 2798.84 2803.67 2817.62 2911.07 Zero-point correction= 0.042393 (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= -623.594540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.783 74.643 178.893 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 99.262 Vibration 1 0.593 1.987 7.868 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 2.815 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 0.108378D+09 8.034940 18.501132 Total V=0 0.342083D+28 27.534131 63.399680 Vib (Bot) 0.233922D-07 -7.630929 -17.570863 Vib (Bot) 1 0.192839D+02 1.285196 2.959273 Vib (Bot) 2 0.117590D+02 1.070370 2.464619 Vib (Bot) 3 0.491931D+01 0.691904 1.593168 Vib (Bot) 4 0.465508D+01 0.667927 1.537958 Vib (Bot) 5 0.367394D+01 0.565131 1.301263 Vib (Bot) 6 0.309463D+01 0.490608 1.129667 Vib (Bot) 7 0.262959D+01 0.419888 0.966828 Vib (Bot) 8 0.254622D+01 0.405897 0.934612 Vib (Bot) 9 0.238611D+01 0.377690 0.869663 Vib (Bot) 10 0.221834D+01 0.346029 0.796761 Vib (Bot) 11 0.210283D+01 0.322804 0.743283 Vib (Bot) 12 0.209617D+01 0.321427 0.740114 Vib (Bot) 13 0.207264D+01 0.316524 0.728824 Vib (Bot) 14 0.195596D+01 0.291361 0.670884 Vib (Bot) 15 0.168204D+01 0.225836 0.520007 Vib (Bot) 16 0.146155D+01 0.164813 0.379496 Vib (Bot) 17 0.141515D+01 0.150803 0.347237 Vib (Bot) 18 0.121990D+01 0.086325 0.198771 Vib (Bot) 19 0.118642D+01 0.074238 0.170938 Vib (Bot) 20 0.114454D+01 0.058631 0.135002 Vib (Bot) 21 0.113281D+01 0.054158 0.124703 Vib (Bot) 22 0.836445D+00 -0.077562 -0.178594 Vib (Bot) 23 0.834246D+00 -0.078706 -0.181227 Vib (Bot) 24 0.478878D+00 -0.319775 -0.736310 Vib (Bot) 25 0.477603D+00 -0.320933 -0.738976 Vib (Bot) 26 0.451392D+00 -0.345446 -0.795418 Vib (Bot) 27 0.451004D+00 -0.345820 -0.796280 Vib (Bot) 28 0.438532D+00 -0.357999 -0.824323 Vib (Bot) 29 0.434481D+00 -0.362029 -0.833603 Vib (Bot) 30 0.431065D+00 -0.365457 -0.841497 Vib (Bot) 31 0.419462D+00 -0.377307 -0.868782 Vib (Bot) 32 0.411941D+00 -0.385166 -0.886876 Vib (Bot) 33 0.403002D+00 -0.394693 -0.908815 Vib (Bot) 34 0.396770D+00 -0.401462 -0.924400 Vib (Bot) 35 0.371111D+00 -0.430496 -0.991254 Vib (Bot) 36 0.363819D+00 -0.439115 -1.011100 Vib (Bot) 37 0.315620D+00 -0.500836 -1.153217 Vib (Bot) 38 0.301918D+00 -0.520112 -1.197601 Vib (Bot) 39 0.274675D+00 -0.561181 -1.292167 Vib (Bot) 40 0.262679D+00 -0.580574 -1.336822 Vib (Bot) 41 0.250464D+00 -0.601255 -1.384441 Vib (V=0) 0.738351D+12 11.868263 27.327685 Vib (V=0) 1 0.197904D+02 1.296455 2.985198 Vib (V=0) 2 0.122696D+02 1.088831 2.507127 Vib (V=0) 3 0.544465D+01 0.735970 1.694634 Vib (V=0) 4 0.518185D+01 0.714485 1.645162 Vib (V=0) 5 0.420780D+01 0.624055 1.436941 Vib (V=0) 6 0.363476D+01 0.560476 1.290543 Vib (V=0) 7 0.317670D+01 0.501977 1.155844 Vib (V=0) 8 0.309485D+01 0.490640 1.129740 Vib (V=0) 9 0.293793D+01 0.468042 1.077706 Vib (V=0) 10 0.277399D+01 0.443106 1.020288 Vib (V=0) 11 0.266145D+01 0.425119 0.978873 Vib (V=0) 12 0.265498D+01 0.424062 0.976438 Vib (V=0) 13 0.263210D+01 0.420302 0.967781 Vib (V=0) 14 0.251886D+01 0.401204 0.923807 Vib (V=0) 15 0.225478D+01 0.353104 0.813053 Vib (V=0) 16 0.204471D+01 0.310631 0.715255 Vib (V=0) 17 0.200088D+01 0.301222 0.693589 Vib (V=0) 18 0.181839D+01 0.259688 0.597953 Vib (V=0) 19 0.178747D+01 0.252239 0.580803 Vib (V=0) 20 0.174899D+01 0.242787 0.559037 Vib (V=0) 21 0.173825D+01 0.240112 0.552879 Vib (V=0) 22 0.147450D+01 0.168643 0.388316 Vib (V=0) 23 0.147261D+01 0.168087 0.387035 Vib (V=0) 24 0.119233D+01 0.076397 0.175911 Vib (V=0) 25 0.119145D+01 0.076076 0.175172 Vib (V=0) 26 0.117361D+01 0.069525 0.160087 Vib (V=0) 27 0.117335D+01 0.069429 0.159866 Vib (V=0) 28 0.116506D+01 0.066350 0.152776 Vib (V=0) 29 0.116240D+01 0.065356 0.150487 Vib (V=0) 30 0.116016D+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 0.057739 0.132949 Vib (V=0) 34 0.113830D+01 0.056256 0.129535 Vib (V=0) 35 0.112267D+01 0.050254 0.115714 Vib (V=0) 36 0.111836D+01 0.048580 0.111860 Vib (V=0) 37 0.109128D+01 0.037937 0.087354 Vib (V=0) 38 0.108408D+01 0.035063 0.080736 Vib (V=0) 39 0.107048D+01 0.029578 0.068106 Vib (V=0) 40 0.106480D+01 0.027269 0.062788 Vib (V=0) 41 0.105922D+01 0.024988 0.057537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.111512D+08 7.047322 16.227058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000008317 -0.000009778 0.000001611 2 6 -0.000002327 0.000003907 -0.000000941 3 6 0.000002831 0.000011298 0.000001309 4 6 0.000004304 -0.000002540 -0.000000111 5 6 -0.000001137 0.000006043 -0.000001056 6 8 -0.000002221 -0.000000129 0.000000839 7 8 0.000000175 -0.000001582 -0.000000274 8 8 -0.000000669 -0.000004229 -0.000000588 9 8 0.000002196 -0.000002624 -0.000000044 10 15 0.000001829 0.000006968 0.000002296 11 15 0.000002348 -0.000007533 -0.000003126 12 17 0.000001210 -0.000000049 0.000001152 13 17 0.000000125 -0.000002223 0.000000891 14 17 -0.000001149 -0.000002054 0.000001409 15 17 0.000000989 0.000000601 -0.000000308 16 17 -0.000000538 0.000001863 -0.000002094 17 17 0.000000352 0.000002061 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011298 RMS 0.000003398 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Mo 2 C 1 -0.000001( 1) 3 C 1 -0.000001( 2) 2 0.000030( 17) 4 C 1 0.000003( 3) 2 -0.000049( 18) 3 0.000000( 32) 0 5 C 1 0.000002( 4) 4 0.000012( 19) 3 0.000054( 33) 0 6 O 4 -0.000002( 5) 1 0.000004( 20) 5 -0.000048( 34) 0 7 O 5 -0.000001( 6) 1 -0.000003( 21) 4 0.000000( 35) 0 8 O 3 0.000001( 7) 1 0.000001( 22) 4 0.000000( 36) 0 9 O 2 0.000000( 8) 1 -0.000005( 23) 4 0.000000( 37) 0 10 P 1 -0.000003( 9) 4 0.000005( 24) 6 0.000038( 38) 0 11 P 1 -0.000004( 10) 4 -0.000019( 25) 6 0.000010( 39) 0 12 Cl 10 0.000000( 11) 1 -0.000003( 26) 4 -0.000006( 40) 0 13 Cl 10 0.000000( 12) 1 0.000008( 27) 4 0.000006( 41) 0 14 Cl 10 0.000002( 13) 1 0.000007( 28) 4 0.000004( 42) 0 15 Cl 11 -0.000001( 14) 1 0.000001( 29) 4 -0.000004( 43) 0 16 Cl 11 0.000002( 15) 1 0.000004( 30) 4 0.000006( 44) 0 17 Cl 11 0.000000( 16) 1 0.000007( 31) 4 0.000006( 45) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000053935 RMS 0.000015655 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 --- 0.00005 0.00011 0.00013 0.00014 0.00016 Eigenvalues --- 0.00076 0.00257 0.01666 0.05259 0.05745 Eigenvalues --- 0.06113 0.06802 0.06866 0.07234 0.08045 Eigenvalues --- 0.08200 0.08601 0.09692 0.09779 0.10180 Eigenvalues --- 0.10447 0.10702 0.11049 0.11642 0.12050 Eigenvalues --- 0.14250 0.16549 0.16987 0.17634 0.18813 Eigenvalues --- 0.23673 0.30254 0.30633 0.32900 0.33201 Eigenvalues --- 0.40057 0.43794 0.46064 0.48086 0.59700 Eigenvalues --- 0.86299 0.98822 0.99472 1.00638 1.03038 Angle between quadratic step and forces= 85.88 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.88857 0.00000 0.00000 0.00000 0.00000 3.88857 B2 3.88858 0.00000 0.00000 0.00000 0.00000 3.88857 B3 3.80150 0.00000 0.00000 0.00003 0.00003 3.80153 B4 3.80150 0.00000 0.00000 0.00003 0.00003 3.80153 B5 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 B6 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 B7 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 B8 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 B9 4.74710 0.00000 0.00000 -0.00009 -0.00009 4.74702 B10 4.74711 0.00000 0.00000 -0.00009 -0.00009 4.74702 B11 4.23261 0.00000 0.00000 0.00000 0.00000 4.23262 B12 4.22580 0.00000 0.00000 0.00000 0.00000 4.22580 B13 4.23275 0.00000 0.00000 0.00003 0.00003 4.23277 B14 4.23263 0.00000 0.00000 -0.00001 -0.00001 4.23262 B15 4.23273 0.00000 0.00000 0.00004 0.00004 4.23277 B16 4.22580 0.00000 0.00000 0.00000 0.00000 4.22580 A1 3.11287 0.00003 0.00000 -0.00003 -0.00003 3.11284 A2 1.56633 -0.00005 0.00000 -0.00002 -0.00002 1.56630 A3 1.51950 0.00001 0.00000 0.00006 0.00006 1.51956 A4 3.10375 0.00000 0.00000 0.00005 0.00005 3.10379 A5 3.10380 0.00000 0.00000 0.00000 0.00000 3.10379 A6 3.10542 0.00000 0.00000 0.00002 0.00002 3.10544 A7 3.10549 0.00000 0.00000 -0.00005 -0.00005 3.10544 A8 1.56050 0.00000 0.00000 0.00000 0.00000 1.56050 A9 3.07335 -0.00002 0.00000 -0.00012 -0.00012 3.07323 A10 2.06279 0.00000 0.00000 -0.00015 -0.00015 2.06264 A11 2.10075 0.00001 0.00000 0.00017 0.00017 2.10092 A12 2.02457 0.00001 0.00000 -0.00002 -0.00002 2.02455 A13 2.06258 0.00000 0.00000 0.00006 0.00006 2.06264 A14 2.02471 0.00000 0.00000 -0.00017 -0.00017 2.02455 A15 2.10080 0.00001 0.00000 0.00012 0.00012 2.10092 D1 0.75968 0.00000 0.00000 0.00006 0.00006 0.75974 D2 -1.56715 0.00005 0.00000 0.00001 0.00001 -1.56713 D3 -0.19691 -0.00005 0.00000 -0.00065 -0.00065 -0.19756 D4 -0.19679 0.00000 0.00000 -0.00076 -0.00076 -0.19755 D5 -0.72262 0.00000 0.00000 0.00217 0.00217 -0.72045 D6 0.80095 0.00000 0.00000 -0.00178 -0.00178 0.79917 D7 2.97423 0.00004 0.00000 -0.00040 -0.00040 2.97383 D8 0.25140 0.00001 0.00000 0.00241 0.00241 0.25381 D9 2.46742 -0.00001 0.00000 0.00008 0.00008 2.46750 D10 -1.66705 0.00001 0.00000 0.00017 0.00017 -1.66688 D11 0.42254 0.00000 0.00000 0.00028 0.00028 0.42282 D12 2.01868 0.00000 0.00000 -0.00195 -0.00195 2.01673 D13 -0.02618 0.00001 0.00000 -0.00177 -0.00177 -0.02795 D14 -2.11592 0.00001 0.00000 -0.00173 -0.00173 -2.11765 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002410 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-1.886552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\01-F eb-2011\1\\# freq rb3lyp/lanl2dz geom=connectivity int=ultrafine scf=c onver=9\\cis_freq\\0,1\Mo\C,1,B1\C,1,B2,2,A1\C,1,B3,2,A2,3,D1,0\C,1,B4 ,4,A3,3,D2,0\O,4,B5,1,A4,5,D3,0\O,5,B6,1,A5,4,D4,0\O,3,B7,1,A6,4,D5,0\ O,2,B8,1,A7,4,D6,0\P,1,B9,4,A8,6,D7,0\P,1,B10,4,A9,6,D8,0\Cl,10,B11,1, A10,4,D9,0\Cl,10,B12,1,A11,4,D10,0\Cl,10,B13,1,A12,4,D11,0\Cl,11,B14,1 ,A13,4,D12,0\Cl,11,B15,1,A14,4,D13,0\Cl,11,B16,1,A15,4,D14,0\\B1=2.057 74525\B2=2.05774581\B3=2.01166615\B4=2.01166725\B5=1.175675\B6=1.17567 408\B7=1.17311247\B8=1.17311368\B9=2.51205791\B10=2.51206125\B11=2.239 80257\B12=2.23619675\B13=2.23987331\B14=2.23980913\B15=2.23986616\B16= 2.23619723\A1=178.35446759\A2=89.74383991\A3=87.06100687\A4=177.831541 17\A5=177.83450673\A6=177.92734715\A7=177.93142106\A8=89.41006081\A9=1 76.09000224\A10=118.18922068\A11=120.36396561\A12=115.99918734\A13=118 .17731441\A14=116.00756071\A15=120.3670062\D1=43.5267414\D2=-89.790888 03\D3=-11.28200754\D4=-11.27545305\D5=-41.40290058\D6=45.89101448\D7=1 70.41104394\D8=14.40398317\D9=141.3729215\D10=-95.51516802\D11=24.2098 5342\D12=115.66189214\D13=-1.4998674\D14=-121.23338879\\Version=EM64L- G09RevB.01\State=1-A\HF=-623.577072\RMSD=2.238e-10\RMSF=3.398e-06\Zero Point=0.0423926\Thermal=0.0665851\Dipole=0.5153494,0.0001228,0.007433\ DipoleDeriv=-2.5758479,0.0005779,-0.004021,-0.0001725,-2.5545974,0.019 7836,-0.0039767,-0.0451587,-2.2953638,0.3957941,-0.0180334,0.0967777,- 0.0143213,0.3929777,0.0080971,0.3709815,-0.0227677,2.6347353,0.4110897 ,0.0187141,-0.1607381,0.0140771,0.3930096,0.0083161,-0.4349086,-0.0225 064,2.6193431,1.9542078,-1.2192589,-0.0094597,-1.3232764,1.4027421,0.0 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 30 minutes 28.6 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 1 16:29:35 2011.