Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/33065/Gau-10945.inp -scrdir=/home/scan-user-1/run/33065/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 10946. 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 3-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4849023.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine extrabasis scf=co nver=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=3,10=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; -------------------------- Trans Mo Complex Frequency -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0.06157 0.00089 C 0.00067 0.08811 2.05775 C 0.00001 2.119 0.00302 C 0.00003 -1.99433 -0.00045 C -0.00072 0.09153 -2.05591 O 0.00119 0.12351 3.23165 O -0.00011 3.29277 0.00453 O -0.00009 -3.16961 -0.00095 O -0.00097 0.12882 -3.22977 P -2.42124 -0.00732 0.00014 P 2.42124 -0.00731 -0.00036 Cl -3.35126 -0.9972 1.62612 Cl -3.5195 1.80308 -0.01294 Cl -3.34676 -1.01753 -1.61597 Cl 3.35031 -1.00562 1.62105 Cl 3.34768 -1.00915 -1.6211 Cl 3.51953 1.80311 -0.00329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.061568 0.000888 2 6 0 0.000669 0.088113 2.057745 3 6 0 0.000013 2.119002 0.003015 4 6 0 0.000034 -1.994329 -0.000445 5 6 0 -0.000718 0.091531 -2.055907 6 8 0 0.001186 0.123511 3.231646 7 8 0 -0.000108 3.292772 0.004529 8 8 0 -0.000094 -3.169605 -0.000951 9 8 0 -0.000970 0.128821 -3.229770 10 15 0 -2.421236 -0.007317 0.000143 11 15 0 2.421235 -0.007312 -0.000359 12 17 0 -3.351257 -0.997202 1.626118 13 17 0 -3.519500 1.803081 -0.012940 14 17 0 -3.346761 -1.017532 -1.615967 15 17 0 3.350308 -1.005620 1.621052 16 17 0 3.347678 -1.009152 -1.621099 17 17 0 3.519526 1.803114 -0.003288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057028 0.000000 3 C 2.057435 2.889018 0.000000 4 C 2.055897 2.927919 4.113332 0.000000 5 C 2.057013 4.113654 2.889602 2.928436 0.000000 6 O 3.231352 1.174435 3.795529 3.864151 5.287650 7 O 3.231206 3.805987 1.173771 5.287103 3.807012 8 O 3.231174 3.853694 5.288608 1.175276 3.854589 9 O 3.231358 5.287672 3.796277 3.864752 1.174455 10 P 2.422216 3.179380 3.222373 3.132214 3.177423 11 P 2.422215 3.178685 3.222350 3.132164 3.178192 12 Cl 3.872117 3.549594 4.855533 3.856309 5.095955 13 Cl 3.926823 4.429497 3.533700 5.177605 4.414175 14 Cl 3.870334 5.091552 4.864139 3.842536 3.552404 15 Cl 3.871484 3.550639 4.858578 3.851121 5.094423 16 Cl 3.870947 5.093167 4.861065 3.847572 3.551382 17 Cl 3.926839 4.423962 3.533666 5.177587 4.419828 6 7 8 9 10 6 O 0.000000 7 O 4.523107 0.000000 8 O 4.614575 6.462379 0.000000 9 O 6.461419 4.524519 4.615722 0.000000 10 P 4.040774 4.092978 3.982712 4.038386 0.000000 11 P 4.039753 4.093102 3.982830 4.039147 4.842471 12 Cl 3.882344 5.680108 4.312422 6.005997 2.118633 13 Cl 5.073808 3.821728 6.092123 5.052840 2.117521 14 Cl 6.000840 5.692523 4.294168 3.887519 2.118712 15 Cl 3.884014 5.684594 4.305684 6.004040 6.077390 16 Cl 6.002588 5.688311 4.301164 3.885389 6.075563 17 Cl 5.066022 3.821906 6.092263 5.060369 6.210501 11 12 13 14 15 11 P 0.000000 12 Cl 6.078402 0.000000 13 Cl 6.210476 3.249062 0.000000 14 Cl 6.074579 3.242152 3.248906 0.000000 15 Cl 2.118672 6.701572 7.599539 7.438358 0.000000 16 Cl 2.118674 7.444481 7.592955 6.694446 3.242154 17 Cl 2.117521 7.596341 7.039033 7.596228 3.249016 16 17 16 Cl 0.000000 17 Cl 3.248951 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 0.000000 0.061568 0.000888 2 6 0 0.000669 0.088113 2.057745 3 6 0 0.000013 2.119002 0.003015 4 6 0 0.000034 -1.994329 -0.000445 5 6 0 -0.000718 0.091531 -2.055907 6 8 0 0.001186 0.123511 3.231646 7 8 0 -0.000108 3.292772 0.004529 8 8 0 -0.000094 -3.169605 -0.000951 9 8 0 -0.000970 0.128821 -3.229770 10 15 0 -2.421236 -0.007317 0.000143 11 15 0 2.421235 -0.007312 -0.000359 12 17 0 -3.351257 -0.997202 1.626118 13 17 0 -3.519500 1.803081 -0.012940 14 17 0 -3.346761 -1.017532 -1.615967 15 17 0 3.350308 -1.005620 1.621052 16 17 0 3.347678 -1.009152 -1.621099 17 17 0 3.519526 1.803114 -0.003288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140683 0.1403325 0.1402107 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 1012.4264801029 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= 3344 LenP2D= 12679. 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 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.694156065 A.U. after 17 cycles Convg = 0.4535D-09 -V/T = 2.2180 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= 3344 LenP2D= 12679. 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= 4.24D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 9.13D+01 1.70D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.13D+00 1.85D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.88D-03 1.49D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.54D-05 1.08D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.13D-08 5.39D-05. 31 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 9.42D-11 1.34D-06. 7 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.30D-13 9.18D-08. 2 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 1.75D-16 2.56D-09. Inverted reduced A of dimension 346 with in-core refinement. Isotropic polarizability for W= 0.000000 213.36 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 -- -19.27406 -19.27275 -19.27272 -19.27227 -10.36157 Alpha occ. eigenvalues -- -10.36096 -10.36088 -10.36087 -2.51404 -1.54153 Alpha occ. eigenvalues -- -1.54037 -1.54013 -1.19121 -1.18997 -1.18933 Alpha occ. eigenvalues -- -1.18891 -0.93064 -0.92995 -0.86540 -0.86537 Alpha occ. eigenvalues -- -0.86476 -0.86474 -0.65950 -0.64712 -0.61403 Alpha occ. eigenvalues -- -0.59834 -0.58845 -0.58809 -0.51391 -0.50440 Alpha occ. eigenvalues -- -0.50030 -0.49985 -0.49955 -0.49731 -0.49253 Alpha occ. eigenvalues -- -0.49243 -0.48811 -0.48088 -0.48000 -0.47953 Alpha occ. eigenvalues -- -0.47514 -0.47501 -0.46836 -0.44377 -0.43786 Alpha occ. eigenvalues -- -0.43775 -0.39051 -0.39018 -0.39013 -0.39009 Alpha occ. eigenvalues -- -0.37112 -0.36403 -0.36359 -0.36246 -0.36189 Alpha occ. eigenvalues -- -0.35358 -0.35351 -0.34177 -0.28529 -0.28466 Alpha occ. eigenvalues -- -0.28316 Alpha virt. eigenvalues -- -0.13155 -0.13071 -0.10933 -0.10833 -0.08857 Alpha virt. eigenvalues -- -0.08822 -0.08810 -0.07174 -0.06599 -0.05901 Alpha virt. eigenvalues -- -0.04179 -0.02591 -0.02563 -0.01513 -0.00479 Alpha virt. eigenvalues -- 0.02082 0.02291 0.02360 0.02554 0.05095 Alpha virt. eigenvalues -- 0.19933 0.21344 0.21755 0.21900 0.23084 Alpha virt. eigenvalues -- 0.26560 0.27410 0.28165 0.28306 0.28810 Alpha virt. eigenvalues -- 0.30146 0.33009 0.34177 0.34343 0.34913 Alpha virt. eigenvalues -- 0.38368 0.38532 0.39380 0.39916 0.44534 Alpha virt. eigenvalues -- 0.46178 0.49338 0.50486 0.53161 0.54528 Alpha virt. eigenvalues -- 0.54544 0.55282 0.55854 0.61117 0.62080 Alpha virt. eigenvalues -- 0.62939 0.63131 0.63191 0.64526 0.64936 Alpha virt. eigenvalues -- 0.65495 0.65503 0.65567 0.66271 0.66387 Alpha virt. eigenvalues -- 0.66520 0.67208 0.67315 0.68628 0.69593 Alpha virt. eigenvalues -- 0.70176 0.71771 0.72700 0.73039 0.73976 Alpha virt. eigenvalues -- 0.74091 0.74360 0.74623 0.74626 0.75802 Alpha virt. eigenvalues -- 0.76525 0.78417 0.80277 0.80787 0.80813 Alpha virt. eigenvalues -- 0.82023 0.82456 0.83653 0.86045 0.86983 Alpha virt. eigenvalues -- 0.87707 0.91300 0.93225 0.93467 0.93717 Alpha virt. eigenvalues -- 0.96050 1.18245 1.29970 1.29992 1.68622 Alpha virt. eigenvalues -- 1.76520 1.76855 1.78871 6.49538 7.01203 Alpha virt. eigenvalues -- 7.14041 7.43805 7.86642 8.45996 13.20639 Alpha virt. eigenvalues -- 16.83347 17.91574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.101595 -0.003904 -0.037591 0.018911 -0.003144 0.010196 2 C -0.003904 5.351574 0.008955 0.011942 -0.013409 0.588467 3 C -0.037591 0.008955 5.392817 -0.013266 0.009015 -0.000698 4 C 0.018911 0.011942 -0.013266 5.319535 0.011974 -0.000251 5 C -0.003144 -0.013409 0.009015 0.011974 5.350592 0.000036 6 O 0.010196 0.588467 -0.000698 -0.000251 0.000036 7.497520 7 O 0.010150 -0.000627 0.591571 0.000036 -0.000622 0.000045 8 O 0.010448 -0.000338 0.000037 0.585647 -0.000332 0.000030 9 O 0.010203 0.000036 -0.000695 -0.000246 0.588384 0.000000 10 P 0.049897 -0.008009 -0.005294 -0.012035 -0.008173 -0.001125 11 P 0.049898 -0.008082 -0.005292 -0.012037 -0.008102 -0.001124 12 Cl -0.063200 0.000463 0.000375 0.001097 0.000303 0.000086 13 Cl -0.059727 0.000450 0.000533 0.000288 0.000457 0.000014 14 Cl -0.063296 0.000305 0.000372 0.001102 0.000481 -0.000001 15 Cl -0.063230 0.000470 0.000373 0.001098 0.000304 0.000086 16 Cl -0.063267 0.000304 0.000374 0.001103 0.000469 -0.000001 17 Cl -0.059726 0.000452 0.000536 0.000288 0.000455 0.000014 7 8 9 10 11 12 1 Mo 0.010150 0.010448 0.010203 0.049897 0.049898 -0.063200 2 C -0.000627 -0.000338 0.000036 -0.008009 -0.008082 0.000463 3 C 0.591571 0.000037 -0.000695 -0.005294 -0.005292 0.000375 4 C 0.000036 0.585647 -0.000246 -0.012035 -0.012037 0.001097 5 C -0.000622 -0.000332 0.588384 -0.008173 -0.008102 0.000303 6 O 0.000045 0.000030 0.000000 -0.001125 -0.001124 0.000086 7 O 7.490201 0.000000 0.000045 -0.001125 -0.001125 0.000000 8 O 0.000000 7.503847 0.000030 -0.001148 -0.001148 0.000097 9 O 0.000045 0.000030 7.497700 -0.001124 -0.001126 -0.000001 10 P -0.001125 -0.001148 -0.001124 4.234701 -0.005415 0.194356 11 P -0.001125 -0.001148 -0.001126 -0.005415 4.234701 0.000075 12 Cl 0.000000 0.000097 -0.000001 0.194356 0.000075 7.026887 13 Cl 0.000072 -0.000001 0.000015 0.201054 0.000049 -0.045782 14 Cl 0.000000 0.000100 0.000087 0.194157 0.000075 -0.046100 15 Cl 0.000000 0.000098 -0.000001 0.000075 0.194275 -0.000001 16 Cl 0.000000 0.000098 0.000087 0.000075 0.194235 0.000000 17 Cl 0.000071 -0.000001 0.000014 0.000049 0.201057 0.000000 13 14 15 16 17 1 Mo -0.059727 -0.063296 -0.063230 -0.063267 -0.059726 2 C 0.000450 0.000305 0.000470 0.000304 0.000452 3 C 0.000533 0.000372 0.000373 0.000374 0.000536 4 C 0.000288 0.001102 0.001098 0.001103 0.000288 5 C 0.000457 0.000481 0.000304 0.000469 0.000455 6 O 0.000014 -0.000001 0.000086 -0.000001 0.000014 7 O 0.000072 0.000000 0.000000 0.000000 0.000071 8 O -0.000001 0.000100 0.000098 0.000098 -0.000001 9 O 0.000015 0.000087 -0.000001 0.000087 0.000014 10 P 0.201054 0.194157 0.000075 0.000075 0.000049 11 P 0.000049 0.000075 0.194275 0.194235 0.201057 12 Cl -0.045782 -0.046100 -0.000001 0.000000 0.000000 13 Cl 7.013968 -0.045784 0.000000 0.000000 0.000000 14 Cl -0.045784 7.027270 0.000000 -0.000001 0.000000 15 Cl 0.000000 0.000000 7.027039 -0.046100 -0.045781 16 Cl 0.000000 -0.000001 -0.046100 7.027126 -0.045785 17 Cl 0.000000 0.000000 -0.045781 -0.045785 7.013960 Mulliken atomic charges: 1 1 Mo 0.155786 2 C 0.070952 3 C 0.057877 4 C 0.084815 5 C 0.071312 6 O -0.093294 7 O -0.088691 8 O -0.097463 9 O -0.093410 10 P 0.169086 11 P 0.169085 12 Cl -0.068654 13 Cl -0.065605 14 Cl -0.068767 15 Cl -0.068706 16 Cl -0.068718 17 Cl -0.065604 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.155786 2 C 0.070952 3 C 0.057877 4 C 0.084815 5 C 0.071312 6 O -0.093294 7 O -0.088691 8 O -0.097463 9 O -0.093410 10 P 0.169086 11 P 0.169085 12 Cl -0.068654 13 Cl -0.065605 14 Cl -0.068767 15 Cl -0.068706 16 Cl -0.068718 17 Cl -0.065604 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.578868 2 C 1.172171 3 C 1.178104 4 C 1.169479 5 C 1.172045 6 O -0.761665 7 O -0.758645 8 O -0.763804 9 O -0.761738 10 P 2.153989 11 P 2.153989 12 Cl -0.557741 13 Cl -0.572439 14 Cl -0.557348 15 Cl -0.557653 16 Cl -0.557437 17 Cl -0.572438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.578868 2 C 1.172171 3 C 1.178104 4 C 1.169479 5 C 1.172045 6 O -0.761665 7 O -0.758645 8 O -0.763804 9 O -0.761738 10 P 2.153989 11 P 2.153989 12 Cl -0.557741 13 Cl -0.572439 14 Cl -0.557348 15 Cl -0.557653 16 Cl -0.557437 17 Cl -0.572438 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4416.5464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2294 Z= 0.0033 Tot= 0.2294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.6919 YY= -171.7416 ZZ= -171.8694 XY= 0.0000 XZ= -0.0054 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7424 YY= -0.3073 ZZ= -0.4351 XY= 0.0000 XZ= -0.0054 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.9928 ZZZ= -0.0118 XYY= 0.0030 XXY= 1.5155 XXZ= 0.0197 XZZ= -0.0032 YZZ= 0.6805 YYZ= 0.0074 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6211.1408 YYYY= -2035.3074 ZZZZ= -2029.1232 XXXY= 0.0016 XXXZ= -0.0123 YYYX= 0.0008 YYYZ= -0.1809 ZZZX= -0.0667 ZZZY= 0.1727 XXYY= -1330.5243 XXZZ= -1331.8697 YYZZ= -606.7685 XXYZ= -0.0311 YYXZ= 0.0017 ZZXY= -0.0003 N-N= 1.012426480103D+03 E-N=-3.428602774842D+03 KE= 5.120474645813D+02 Exact polarizability: 244.346 0.000 198.388 0.016 -0.009 197.334 Approx polarizability: 362.526 -0.001 437.488 0.075 -0.006 435.517 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16901. 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 --- -2.3007 -1.9629 -0.0002 0.0002 0.0003 2.8750 Low frequencies --- 4.5701 7.0010 40.4805 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 -- 4.4466 6.9662 40.4805 Red. masses -- 22.2703 34.5976 25.8817 Frc consts -- 0.0003 0.0010 0.0250 IR Inten -- 0.0547 0.0000 0.1130 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 2 6 0.00 -0.21 0.05 -0.05 0.00 0.00 0.00 0.26 0.00 3 6 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.16 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.16 0.00 5 6 0.00 0.21 0.05 0.05 0.00 0.00 0.00 0.26 0.00 6 8 0.00 -0.33 0.05 -0.08 0.00 0.00 0.00 0.38 0.00 7 8 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.16 0.00 9 8 0.00 0.32 0.05 0.08 0.00 0.00 0.00 0.38 0.01 10 15 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.04 0.00 11 15 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.04 0.00 12 17 -0.09 0.20 0.06 0.04 -0.35 -0.20 0.16 -0.19 0.00 13 17 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 -0.20 0.00 14 17 0.08 -0.19 0.07 -0.04 0.34 -0.21 0.17 -0.19 0.00 15 17 0.09 0.19 0.06 0.04 0.35 0.20 -0.16 -0.19 0.00 16 17 -0.08 -0.19 0.06 -0.04 -0.35 0.20 -0.16 -0.19 0.00 17 17 0.00 0.00 -0.29 0.00 0.00 -0.41 0.25 -0.20 0.00 4 5 6 A A A Frequencies -- 44.1050 74.3050 80.1428 Red. masses -- 24.3987 16.4065 19.0722 Frc consts -- 0.0280 0.0534 0.0722 IR Inten -- 0.0559 0.0035 1.0253 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.13 2 6 0.00 0.06 0.14 -0.14 0.00 0.00 0.00 0.02 -0.14 3 6 0.00 0.00 0.16 0.01 0.00 0.00 0.00 0.00 0.20 4 6 0.00 0.00 0.34 0.35 0.00 0.00 0.00 0.00 0.13 5 6 0.00 -0.07 0.14 -0.14 0.00 0.00 0.00 -0.02 -0.14 6 8 0.00 0.10 0.14 -0.31 0.00 0.00 0.00 0.06 -0.14 7 8 0.00 0.00 0.22 0.10 0.00 0.00 0.00 0.00 0.68 8 8 0.00 0.00 0.53 0.76 0.00 0.00 0.01 0.00 0.50 9 8 0.00 -0.11 0.14 -0.32 0.00 0.00 0.00 -0.05 -0.14 10 15 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.08 11 15 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.08 12 17 -0.21 -0.07 -0.21 -0.08 0.03 -0.01 0.16 0.01 0.02 13 17 0.00 0.00 -0.12 0.11 0.04 0.00 0.00 0.00 0.00 14 17 0.20 0.07 -0.21 -0.08 0.03 0.00 -0.16 -0.01 0.02 15 17 0.21 -0.07 -0.21 -0.08 -0.03 0.01 -0.16 0.01 0.02 16 17 -0.20 0.07 -0.21 -0.08 -0.03 0.00 0.16 -0.01 0.02 17 17 0.00 0.00 -0.12 0.11 -0.04 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 81.5028 84.2422 84.6158 Red. masses -- 18.9013 16.2431 17.2804 Frc consts -- 0.0740 0.0679 0.0729 IR Inten -- 1.0724 0.0108 0.0001 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.17 0.00 -0.11 0.00 0.00 0.31 0.00 0.00 3 6 0.00 -0.14 0.00 0.32 0.00 0.00 -0.04 0.00 0.00 4 6 0.00 -0.14 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 5 6 0.00 0.17 0.01 -0.18 0.00 0.00 -0.27 0.00 0.00 6 8 0.00 0.61 -0.02 -0.28 0.00 0.00 0.64 0.00 0.00 7 8 0.00 -0.14 0.00 0.68 0.00 0.00 -0.09 0.00 0.00 8 8 0.00 -0.14 0.00 -0.26 0.00 0.00 0.03 0.00 0.00 9 8 0.00 0.61 0.02 -0.43 0.00 0.00 -0.55 0.00 0.00 10 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.02 11 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 12 17 -0.09 0.00 0.00 0.05 -0.07 -0.02 -0.14 -0.02 -0.08 13 17 0.18 0.02 0.00 -0.06 -0.05 -0.01 0.01 0.01 -0.05 14 17 -0.09 0.00 0.00 0.08 -0.06 0.00 0.12 0.04 -0.08 15 17 0.09 0.00 0.00 0.05 0.07 0.02 -0.14 0.02 0.08 16 17 0.09 0.00 0.00 0.08 0.06 0.00 0.12 -0.04 0.08 17 17 -0.18 0.02 0.00 -0.06 0.05 0.01 0.01 -0.01 0.05 10 11 12 A A A Frequencies -- 88.1475 97.5138 116.9002 Red. masses -- 15.5798 17.7608 31.0815 Frc consts -- 0.0713 0.0995 0.2503 IR Inten -- 0.0067 0.2212 0.0002 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.18 -0.03 0.14 0.00 0.00 -0.03 0.00 0.00 3 6 0.00 0.00 -0.16 0.20 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.00 0.19 0.08 0.00 0.00 0.10 0.00 0.00 5 6 0.00 0.18 -0.03 0.14 0.00 0.00 -0.04 0.00 0.00 6 8 0.00 -0.47 -0.02 0.44 0.00 0.00 -0.08 0.00 0.00 7 8 0.00 0.00 -0.39 0.57 0.00 0.00 -0.18 0.00 0.00 8 8 0.00 0.00 0.52 0.31 0.00 0.00 0.34 0.00 0.00 9 8 0.00 0.47 -0.02 0.44 0.00 0.00 -0.12 0.00 0.00 10 15 0.00 0.00 -0.01 -0.10 0.00 0.00 0.00 0.22 -0.02 11 15 0.00 0.00 -0.01 -0.10 0.00 0.00 0.00 -0.22 0.02 12 17 0.03 0.00 0.01 -0.10 -0.01 0.00 0.24 0.18 0.08 13 17 0.00 0.00 0.00 -0.15 -0.03 0.00 -0.43 -0.01 -0.02 14 17 -0.03 0.00 0.01 -0.09 -0.01 0.00 0.19 0.18 -0.09 15 17 -0.03 0.00 0.01 -0.10 0.01 0.00 0.24 -0.18 -0.08 16 17 0.03 0.00 0.01 -0.09 0.01 0.00 0.19 -0.18 0.09 17 17 0.00 0.00 0.00 -0.15 0.03 0.00 -0.43 0.01 0.02 13 14 15 A A A Frequencies -- 116.9900 123.8919 146.4965 Red. masses -- 31.6719 34.4982 31.2982 Frc consts -- 0.2554 0.3120 0.3958 IR Inten -- 0.0000 0.0088 0.4586 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 0.18 2 6 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.24 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 5 6 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.24 6 8 -0.27 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.24 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 8 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 9 8 0.26 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.24 10 15 0.00 0.02 0.22 0.22 0.00 0.00 0.00 0.00 -0.06 11 15 0.00 -0.02 -0.22 -0.22 0.00 0.00 0.00 0.00 -0.06 12 17 -0.38 0.08 0.07 0.36 -0.03 0.04 0.29 -0.17 -0.01 13 17 -0.03 0.00 0.23 0.42 0.09 0.00 0.00 0.00 -0.34 14 17 0.40 -0.05 0.06 0.36 -0.03 -0.04 -0.29 0.17 -0.01 15 17 -0.38 -0.08 -0.07 -0.36 -0.03 0.04 -0.29 -0.17 -0.01 16 17 0.41 0.05 -0.06 -0.36 -0.03 -0.04 0.29 0.17 -0.01 17 17 -0.03 0.00 -0.23 -0.42 0.09 0.00 0.00 0.00 -0.34 16 17 18 A A A Frequencies -- 148.1292 192.6028 193.1477 Red. masses -- 31.2923 33.5878 37.9453 Frc consts -- 0.4045 0.7341 0.8340 IR Inten -- 0.4271 0.0013 0.5984 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 -0.02 0.00 0.00 0.35 0.00 0.00 2 6 0.00 0.08 0.00 0.04 0.00 0.00 0.17 0.00 0.00 3 6 0.00 0.24 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 4 6 0.00 0.25 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 5 6 0.00 0.08 -0.01 -0.05 0.00 0.00 0.17 0.00 0.00 6 8 0.00 -0.12 0.01 -0.12 0.00 0.00 -0.14 0.00 0.00 7 8 0.00 0.24 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 8 8 0.00 0.25 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 9 8 0.00 -0.12 -0.01 0.14 0.00 0.00 -0.12 0.00 0.00 10 15 -0.01 -0.07 0.00 0.00 0.01 0.29 0.05 -0.18 0.02 11 15 0.01 -0.07 0.00 0.00 -0.01 -0.29 0.05 0.18 -0.02 12 17 -0.18 -0.24 -0.18 -0.04 -0.32 0.15 -0.21 0.16 0.11 13 17 0.29 0.10 0.00 0.01 0.01 -0.38 -0.11 -0.33 -0.02 14 17 -0.18 -0.23 0.19 0.06 0.31 0.16 -0.21 0.19 -0.10 15 17 0.18 -0.23 -0.19 -0.04 0.33 -0.15 -0.21 -0.16 -0.11 16 17 0.18 -0.24 0.19 0.06 -0.31 -0.16 -0.21 -0.19 0.09 17 17 -0.29 0.10 0.00 0.01 -0.02 0.38 -0.11 0.33 0.02 19 20 21 A A A Frequencies -- 195.6476 217.3706 218.0461 Red. masses -- 36.2596 30.5937 30.7736 Frc consts -- 0.8178 0.8517 0.8620 IR Inten -- 0.3972 0.1507 0.1761 Atom AN X Y Z X Y Z X Y Z 1 42 0.26 0.00 0.00 0.00 0.00 0.12 0.00 0.11 0.00 2 6 0.13 0.00 0.00 0.00 0.01 0.22 0.00 0.08 0.00 3 6 0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.22 0.00 4 6 0.09 0.00 0.00 0.00 0.00 0.08 0.00 0.21 0.00 5 6 0.13 0.00 0.00 0.00 -0.01 0.22 0.00 0.08 0.00 6 8 -0.09 0.00 0.00 0.00 -0.01 0.22 0.00 -0.08 0.00 7 8 -0.18 0.00 0.00 0.00 0.00 -0.08 0.00 0.22 0.00 8 8 0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.21 0.00 9 8 -0.09 0.00 0.00 0.00 0.01 0.22 0.00 -0.08 0.00 10 15 0.02 0.23 0.00 0.00 0.00 -0.28 0.02 -0.28 0.00 11 15 0.02 -0.23 0.00 0.00 0.00 -0.28 -0.02 -0.28 0.00 12 17 -0.10 -0.14 -0.33 0.14 0.26 -0.17 -0.09 0.12 0.26 13 17 -0.20 0.19 0.00 0.00 0.00 0.26 0.19 -0.32 0.00 14 17 -0.10 -0.13 0.34 -0.14 -0.26 -0.17 -0.09 0.12 -0.26 15 17 -0.10 0.13 0.33 -0.14 0.26 -0.17 0.09 0.12 0.26 16 17 -0.10 0.13 -0.33 0.14 -0.26 -0.17 0.09 0.12 -0.26 17 17 -0.20 -0.19 0.00 0.00 0.00 0.26 -0.19 -0.32 0.00 22 23 24 A A A Frequencies -- 272.8570 275.9137 347.4107 Red. masses -- 35.3526 34.1922 12.7385 Frc consts -- 1.5508 1.5336 0.9058 IR Inten -- 49.9351 0.0395 0.0124 Atom AN X Y Z X Y Z X Y Z 1 42 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.11 0.00 0.00 0.00 0.00 0.01 0.00 -0.45 0.01 3 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 4 6 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.45 5 6 0.11 0.00 0.00 0.00 0.00 -0.01 0.00 0.45 0.01 6 8 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.21 -0.01 7 8 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 8 8 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.21 9 8 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 -0.21 -0.01 10 15 -0.33 -0.02 0.00 0.31 0.02 0.00 0.00 0.00 0.00 11 15 -0.33 0.02 0.00 -0.31 0.02 0.00 0.00 0.00 0.00 12 17 0.00 -0.16 0.29 0.00 0.18 -0.32 0.00 0.00 0.00 13 17 -0.03 0.34 0.00 0.03 -0.37 0.00 0.00 0.00 0.00 14 17 0.00 -0.17 -0.29 0.00 0.18 0.32 0.00 0.00 0.00 15 17 0.00 0.16 -0.29 0.00 0.18 -0.32 0.00 0.00 0.00 16 17 0.00 0.17 0.29 0.00 0.18 0.32 0.00 0.00 0.00 17 17 -0.03 -0.34 0.00 -0.03 -0.37 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 398.1004 400.9154 403.9031 Red. masses -- 16.8538 20.0578 14.4853 Frc consts -- 1.5737 1.8995 1.3923 IR Inten -- 0.6565 4.3758 0.0945 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.00 0.00 0.00 0.23 0.00 0.00 0.00 2 6 0.00 -0.16 -0.26 0.00 -0.02 -0.42 0.02 0.00 0.00 3 6 0.00 0.53 0.00 0.00 -0.01 0.22 0.65 0.00 0.00 4 6 0.00 0.03 0.00 0.00 0.00 0.25 -0.61 0.00 0.00 5 6 0.00 -0.16 0.25 0.00 0.02 -0.42 -0.03 0.00 0.00 6 8 0.00 0.05 -0.28 0.00 0.00 -0.43 -0.01 0.00 0.00 7 8 0.00 0.55 0.00 0.00 -0.01 -0.08 -0.24 0.00 0.00 8 8 0.00 0.02 0.00 0.00 0.00 -0.09 0.23 0.00 0.00 9 8 0.00 0.05 0.27 0.00 0.00 -0.43 0.01 0.00 0.00 10 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 0.15 0.01 11 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 -0.15 -0.01 12 17 0.02 0.02 -0.04 0.05 0.04 -0.08 -0.03 -0.03 0.04 13 17 -0.05 0.07 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 14 17 0.02 0.02 0.03 -0.05 -0.05 -0.08 -0.03 -0.04 -0.05 15 17 -0.02 0.02 -0.04 -0.05 0.04 -0.07 -0.03 0.03 -0.04 16 17 -0.02 0.02 0.03 0.05 -0.05 -0.08 -0.03 0.04 0.05 17 17 0.05 0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 28 29 30 A A A Frequencies -- 404.0877 406.8345 411.1983 Red. masses -- 14.7550 16.2945 14.4386 Frc consts -- 1.4195 1.5890 1.4384 IR Inten -- 0.0003 5.4915 0.0337 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 2 6 0.63 0.00 0.00 0.01 -0.15 0.29 0.00 -0.01 -0.32 3 6 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.34 0.00 4 6 0.03 0.00 0.00 0.00 0.51 0.00 0.00 0.37 0.00 5 6 -0.62 0.00 0.00 -0.01 -0.15 -0.30 0.00 -0.02 0.32 6 8 -0.23 0.00 0.00 0.00 0.06 0.31 0.00 0.00 -0.34 7 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.37 0.00 8 8 -0.01 0.00 0.00 0.00 0.53 0.00 0.00 0.40 0.00 9 8 0.23 0.00 0.00 0.00 0.06 -0.31 0.00 -0.01 0.34 10 15 0.00 -0.01 0.17 0.01 -0.07 0.00 -0.07 -0.01 0.00 11 15 0.00 0.01 -0.17 -0.01 -0.07 0.00 0.07 -0.01 0.00 12 17 0.05 0.05 -0.09 0.02 0.02 -0.02 0.02 0.01 -0.02 13 17 0.00 0.01 0.00 -0.04 0.05 0.00 0.02 -0.02 0.00 14 17 -0.05 -0.05 -0.09 0.02 0.02 0.02 0.02 0.01 0.02 15 17 0.05 -0.05 0.09 -0.02 0.02 -0.02 -0.02 0.01 -0.02 16 17 -0.05 0.05 0.09 -0.02 0.02 0.02 -0.02 0.01 0.02 17 17 0.00 -0.01 0.00 0.04 0.05 0.00 -0.02 -0.02 0.00 31 32 33 A A A Frequencies -- 434.5428 453.7376 455.4545 Red. masses -- 32.3500 27.6790 27.5906 Frc consts -- 3.5991 3.3575 3.3721 IR Inten -- 800.6756 200.4296 201.2979 Atom AN X Y Z X Y Z X Y Z 1 42 -0.06 0.00 0.00 0.00 0.00 -0.10 0.00 -0.09 0.00 2 6 -0.03 0.00 0.00 0.00 0.01 0.14 0.00 -0.28 -0.03 3 6 -0.07 0.00 0.00 0.00 0.00 -0.26 0.00 0.16 0.00 4 6 0.01 0.00 0.00 0.00 0.00 -0.29 0.00 0.11 0.00 5 6 -0.02 0.00 0.00 0.00 -0.02 0.14 0.00 -0.28 0.03 6 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 -0.05 7 8 0.02 0.00 0.00 0.00 0.00 0.09 0.00 0.18 0.00 8 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.13 0.00 9 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 0.04 10 15 0.57 0.06 0.00 0.00 0.01 0.51 0.01 0.51 -0.01 11 15 0.57 -0.06 0.00 0.00 0.01 0.51 -0.01 0.51 -0.01 12 17 -0.14 -0.10 0.17 0.09 0.09 -0.18 -0.06 -0.09 0.10 13 17 -0.14 0.16 0.00 0.00 0.00 -0.03 0.12 -0.21 0.00 14 17 -0.14 -0.11 -0.17 -0.09 -0.09 -0.18 -0.06 -0.09 -0.09 15 17 -0.14 0.11 -0.17 -0.09 0.09 -0.18 0.06 -0.09 0.10 16 17 -0.14 0.11 0.17 0.09 -0.09 -0.18 0.06 -0.09 -0.09 17 17 -0.14 -0.16 0.00 0.00 0.00 -0.03 -0.12 -0.21 0.00 34 35 36 A A A Frequencies -- 461.1362 462.0100 484.8364 Red. masses -- 23.2333 23.9754 12.3187 Frc consts -- 2.9108 3.0152 1.7061 IR Inten -- 0.0191 10.4586 0.1435 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 6 -0.45 0.00 0.00 0.04 0.00 0.00 0.00 0.48 -0.02 3 6 -0.01 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 0.49 4 6 0.01 0.00 0.00 0.40 0.00 0.00 0.00 0.00 -0.47 5 6 0.45 0.00 0.00 0.02 0.00 0.00 0.00 -0.48 -0.02 6 8 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 -0.14 0.00 7 8 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 -0.14 8 8 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.14 9 8 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.14 0.00 10 15 0.00 0.01 0.45 -0.06 0.46 -0.01 0.00 0.00 0.00 11 15 0.00 -0.01 -0.45 -0.06 -0.46 0.01 0.00 0.00 0.00 12 17 0.08 0.08 -0.15 -0.04 -0.07 0.07 0.00 0.00 0.00 13 17 0.00 0.00 -0.02 0.12 -0.21 0.00 0.00 0.00 0.00 14 17 -0.08 -0.08 -0.15 -0.04 -0.07 -0.07 0.00 0.00 0.00 15 17 0.08 -0.08 0.15 -0.04 0.07 -0.07 0.00 0.00 0.00 16 17 -0.08 0.08 0.16 -0.04 0.07 0.07 0.00 0.00 0.00 17 17 0.00 0.01 0.02 0.12 0.21 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 488.8687 527.5077 577.9577 Red. masses -- 30.6044 12.3774 14.7008 Frc consts -- 4.3094 2.0293 2.8932 IR Inten -- 0.2700 0.0023 110.7539 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 2 6 0.00 -0.01 -0.08 -0.48 0.00 0.00 0.00 -0.01 0.07 3 6 0.00 -0.09 0.00 0.45 0.00 0.00 0.00 0.00 0.66 4 6 0.00 0.07 0.00 0.50 0.00 0.00 0.00 0.00 0.66 5 6 0.00 -0.01 0.08 -0.48 0.00 0.00 0.00 -0.01 0.06 6 8 0.00 0.00 -0.11 0.15 0.00 0.00 0.00 0.00 0.07 7 8 0.00 -0.12 0.00 -0.14 0.00 0.00 0.00 0.00 -0.20 8 8 0.00 0.10 0.00 -0.16 0.00 0.00 0.00 0.00 -0.20 9 8 0.00 0.00 0.11 0.15 0.00 0.00 0.00 0.00 0.07 10 15 0.60 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.08 11 15 -0.60 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 12 17 -0.12 -0.07 0.12 0.00 0.00 0.00 0.00 0.01 -0.02 13 17 -0.14 0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 17 -0.12 -0.07 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 15 17 0.12 -0.07 0.12 0.00 0.00 0.00 0.00 0.01 -0.02 16 17 0.12 -0.07 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 17 17 0.14 0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 578.3330 610.1692 1939.1884 Red. masses -- 14.7197 14.1557 13.4083 Frc consts -- 2.9007 3.1052 29.7073 IR Inten -- 112.8731 128.4158 1605.5991 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.16 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.66 -0.02 0.48 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.06 0.01 0.47 0.00 0.00 0.00 0.51 0.00 4 6 0.00 0.07 0.01 0.48 0.00 0.00 0.00 0.62 0.00 5 6 0.00 0.66 0.03 0.48 0.00 0.00 0.00 0.00 -0.03 6 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.02 7 8 0.00 0.07 0.00 -0.13 0.00 0.00 0.00 -0.38 0.00 8 8 0.00 0.07 0.00 -0.14 0.00 0.00 0.00 -0.46 0.00 9 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.02 10 15 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1939.8979 1966.8474 2025.5018 Red. masses -- 13.4101 13.3281 13.2928 Frc consts -- 29.7332 30.3781 32.1315 IR Inten -- 1606.0011 5.9228 5.3734 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 0.00 0.02 0.57 0.00 -0.01 -0.41 0.00 0.01 0.41 3 6 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.43 0.00 4 6 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.39 0.00 5 6 0.00 -0.02 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 6 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.28 7 8 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.30 0.00 8 8 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.27 0.00 9 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.28 10 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 ------------------- - 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 -- 5746.33395******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 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) 0.01507 0.00673 0.00673 Rotational constants (GHZ): 0.31407 0.14033 0.14021 Zero-point vibrational energy 114141.1 (Joules/Mol) 27.28038 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.40 10.02 58.24 63.46 106.91 (Kelvin) 115.31 117.26 121.21 121.74 126.82 140.30 168.19 168.32 178.25 210.78 213.12 277.11 277.90 281.49 312.75 313.72 392.58 396.98 499.85 572.78 576.83 581.13 581.39 585.34 591.62 625.21 652.83 655.30 663.47 664.73 697.57 703.37 758.96 831.55 832.09 877.90 2790.06 2791.08 2829.85 2914.24 Zero-point correction= 0.043474 (Hartree/Particle) Thermal correction to Energy= 0.066979 Thermal correction to Enthalpy= 0.067924 Thermal correction to Gibbs Free Energy= -0.016376 Sum of electronic and zero-point Energies= -623.650682 Sum of electronic and thermal Energies= -623.627177 Sum of electronic and thermal Enthalpies= -623.626233 Sum of electronic and thermal Free Energies= -623.710532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.030 73.924 177.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.207 Vibrational 40.253 67.963 97.811 Vibration 1 0.593 1.987 9.621 Vibration 2 0.593 1.987 8.729 Vibration 3 0.594 1.981 5.235 Vibration 4 0.595 1.980 5.066 Vibration 5 0.599 1.966 4.036 Vibration 6 0.600 1.963 3.887 Vibration 7 0.600 1.962 3.854 Vibration 8 0.601 1.960 3.790 Vibration 9 0.601 1.960 3.781 Vibration 10 0.601 1.958 3.701 Vibration 11 0.603 1.951 3.503 Vibration 12 0.608 1.935 3.151 Vibration 13 0.608 1.935 3.150 Vibration 14 0.610 1.929 3.039 Vibration 15 0.617 1.906 2.717 Vibration 16 0.618 1.905 2.696 Vibration 17 0.635 1.850 2.203 Vibration 18 0.635 1.849 2.197 Vibration 19 0.636 1.846 2.174 Vibration 20 0.646 1.815 1.981 Vibration 21 0.646 1.814 1.975 Vibration 22 0.676 1.723 1.578 Vibration 23 0.678 1.718 1.559 Vibration 24 0.725 1.581 1.178 Vibration 25 0.764 1.474 0.970 Vibration 26 0.767 1.468 0.959 Vibration 27 0.769 1.462 0.948 Vibration 28 0.769 1.461 0.948 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.446 0.922 Vibration 31 0.795 1.395 0.844 Vibration 32 0.812 1.353 0.785 Vibration 33 0.814 1.349 0.779 Vibration 34 0.819 1.336 0.763 Vibration 35 0.820 1.334 0.760 Vibration 36 0.841 1.284 0.697 Vibration 37 0.845 1.275 0.687 Vibration 38 0.882 1.189 0.593 Vibration 39 0.934 1.079 0.489 Vibration 40 0.935 1.078 0.488 Vibration 41 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.340571D+08 7.532207 17.343548 Total V=0 0.337939D+28 27.528838 63.387493 Vib (Bot) 0.742461D-08 -8.129327 -18.718466 Vib (Bot) 1 0.466018D+02 1.668402 3.841639 Vib (Bot) 2 0.297457D+02 1.473424 3.392685 Vib (Bot) 3 0.511100D+01 0.708506 1.631395 Vib (Bot) 4 0.468959D+01 0.671135 1.545344 Vib (Bot) 5 0.277396D+01 0.443100 1.020275 Vib (Bot) 6 0.256965D+01 0.409874 0.943770 Vib (Bot) 7 0.252623D+01 0.402474 0.926730 Vib (Bot) 8 0.244301D+01 0.387926 0.893232 Vib (Bot) 9 0.243208D+01 0.385978 0.888746 Vib (Bot) 10 0.233326D+01 0.367962 0.847265 Vib (Bot) 11 0.210560D+01 0.323376 0.744601 Vib (Bot) 12 0.174938D+01 0.242883 0.559259 Vib (Bot) 13 0.174800D+01 0.242541 0.558471 Vib (Bot) 14 0.164797D+01 0.216950 0.499546 Vib (Bot) 15 0.138551D+01 0.141608 0.326065 Vib (Bot) 16 0.136960D+01 0.136594 0.314519 Vib (Bot) 17 0.103815D+01 0.016258 0.037436 Vib (Bot) 18 0.103501D+01 0.014944 0.034410 Vib (Bot) 19 0.102083D+01 0.008955 0.020620 Vib (Bot) 20 0.910982D+00 -0.040490 -0.093232 Vib (Bot) 21 0.907905D+00 -0.041960 -0.096616 Vib (Bot) 22 0.707253D+00 -0.150425 -0.346367 Vib (Bot) 23 0.698312D+00 -0.155950 -0.359089 Vib (Bot) 24 0.531961D+00 -0.274120 -0.631186 Vib (Bot) 25 0.448339D+00 -0.348394 -0.802206 Vib (Bot) 26 0.444276D+00 -0.352348 -0.811310 Vib (Bot) 27 0.440021D+00 -0.356527 -0.820934 Vib (Bot) 28 0.439760D+00 -0.356784 -0.821527 Vib (Bot) 29 0.435903D+00 -0.360610 -0.830336 Vib (Bot) 30 0.429874D+00 -0.366659 -0.844263 Vib (Bot) 31 0.399545D+00 -0.398434 -0.917428 Vib (Bot) 32 0.376795D+00 -0.423895 -0.976054 Vib (Bot) 33 0.374847D+00 -0.426145 -0.981236 Vib (Bot) 34 0.368499D+00 -0.433564 -0.998318 Vib (Bot) 35 0.367535D+00 -0.434701 -1.000936 Vib (Bot) 36 0.343521D+00 -0.464047 -1.068507 Vib (Bot) 37 0.339497D+00 -0.469164 -1.080289 Vib (Bot) 38 0.303882D+00 -0.517295 -1.191117 Vib (Bot) 39 0.264195D+00 -0.578075 -1.331066 Vib (Bot) 40 0.263925D+00 -0.578520 -1.332091 Vib (Bot) 41 0.242156D+00 -0.615905 -1.418174 Vib (V=0) 0.736723D+12 11.867304 27.325478 Vib (V=0) 1 0.471045D+02 1.673062 3.852368 Vib (V=0) 2 0.302499D+02 1.480724 3.409493 Vib (V=0) 3 0.563540D+01 0.750925 1.729068 Vib (V=0) 4 0.521617D+01 0.717351 1.651763 Vib (V=0) 5 0.331866D+01 0.520963 1.199561 Vib (V=0) 6 0.311784D+01 0.493854 1.137142 Vib (V=0) 7 0.307524D+01 0.487879 1.123383 Vib (V=0) 8 0.299365D+01 0.476202 1.096495 Vib (V=0) 9 0.298294D+01 0.474645 1.092911 Vib (V=0) 10 0.288623D+01 0.460331 1.059950 Vib (V=0) 11 0.266415D+01 0.425559 0.979886 Vib (V=0) 12 0.231943D+01 0.365381 0.841320 Vib (V=0) 13 0.231810D+01 0.365133 0.840749 Vib (V=0) 14 0.222215D+01 0.346774 0.798477 Vib (V=0) 15 0.197297D+01 0.295119 0.679538 Vib (V=0) 16 0.195801D+01 0.291816 0.671931 Vib (V=0) 17 0.165228D+01 0.218083 0.502156 Vib (V=0) 18 0.164945D+01 0.217340 0.500444 Vib (V=0) 19 0.163671D+01 0.213971 0.492686 Vib (V=0) 20 0.153918D+01 0.187288 0.431247 Vib (V=0) 21 0.153648D+01 0.186527 0.429494 Vib (V=0) 22 0.136614D+01 0.135497 0.311993 Vib (V=0) 23 0.135886D+01 0.133175 0.306646 Vib (V=0) 24 0.123006D+01 0.089925 0.207060 Vib (V=0) 25 0.117157D+01 0.068769 0.158346 Vib (V=0) 26 0.116887D+01 0.067764 0.156033 Vib (V=0) 27 0.116605D+01 0.066716 0.153619 Vib (V=0) 28 0.116587D+01 0.066652 0.153471 Vib (V=0) 29 0.116333D+01 0.065704 0.151290 Vib (V=0) 30 0.115939D+01 0.064229 0.147892 Vib (V=0) 31 0.114003D+01 0.056916 0.131053 Vib (V=0) 32 0.112608D+01 0.051569 0.118741 Vib (V=0) 33 0.112491D+01 0.051117 0.117702 Vib (V=0) 34 0.112112D+01 0.049653 0.114329 Vib (V=0) 35 0.112055D+01 0.049431 0.113820 Vib (V=0) 36 0.110664D+01 0.044005 0.101324 Vib (V=0) 37 0.110437D+01 0.043113 0.099272 Vib (V=0) 38 0.108510D+01 0.035470 0.081674 Vib (V=0) 39 0.106551D+01 0.027557 0.063452 Vib (V=0) 40 0.106538D+01 0.027505 0.063333 Vib (V=0) 41 0.105555D+01 0.023480 0.054065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.110405D+08 7.042987 16.217077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000001009 -0.000016613 0.000000572 2 6 0.000011776 0.000008143 0.000003939 3 6 -0.000012848 0.000004206 -0.000000253 4 6 -0.000014641 -0.000006550 0.000000336 5 6 0.000017405 0.000007860 -0.000005850 6 8 -0.000005813 -0.000000350 0.000000036 7 8 0.000006163 -0.000000573 -0.000000153 8 8 0.000006990 0.000001553 -0.000000308 9 8 -0.000008164 -0.000000198 0.000001883 10 15 -0.000012366 -0.000000524 -0.000001842 11 15 0.000012251 -0.000000102 -0.000000252 12 17 0.000008324 -0.000001674 0.000003252 13 17 0.000003029 0.000002996 0.000001102 14 17 0.000006805 0.000000420 -0.000002348 15 17 -0.000007418 -0.000000674 0.000002535 16 17 -0.000007209 -0.000001245 -0.000002442 17 17 -0.000003278 0.000003325 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017405 RMS 0.000006470 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 --- 0.00002 0.00006 0.00162 0.00183 0.00341 Eigenvalues --- 0.00449 0.00467 0.00499 0.00541 0.00545 Eigenvalues --- 0.00723 0.01712 0.01733 0.02007 0.02531 Eigenvalues --- 0.02581 0.04701 0.04803 0.05494 0.05564 Eigenvalues --- 0.05637 0.05893 0.08366 0.08413 0.08661 Eigenvalues --- 0.09087 0.09549 0.09897 0.11036 0.11632 Eigenvalues --- 0.11657 0.13145 0.22957 0.23749 0.23913 Eigenvalues --- 0.24681 0.24900 0.28721 0.41364 0.48363 Eigenvalues --- 0.48517 1.94574 1.94744 1.99195 2.10749 Angle between quadratic step and forces= 87.33 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000011 -0.000053 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.11635 -0.00002 0.00000 0.00006 0.00008 0.11642 Z1 0.00168 0.00000 0.00000 -0.00128 -0.00134 0.00034 X2 0.00126 0.00001 0.00000 -0.00101 -0.00101 0.00025 Y2 0.16651 0.00001 0.00000 0.00556 0.00557 0.17208 Z2 3.88857 0.00000 0.00000 -0.00135 -0.00140 3.88717 X3 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 Y3 4.00433 0.00000 0.00000 0.00008 0.00009 4.00443 Z3 0.00570 0.00000 0.00000 -0.00713 -0.00718 -0.00149 X4 0.00006 -0.00001 0.00000 -0.00008 -0.00009 -0.00002 Y4 -3.76874 -0.00001 0.00000 0.00003 0.00004 -3.76869 Z4 -0.00084 0.00000 0.00000 0.00291 0.00286 0.00202 X5 -0.00136 0.00002 0.00000 0.00111 0.00112 -0.00024 Y5 0.17297 0.00001 0.00000 -0.00440 -0.00439 0.16858 Z5 -3.88510 -0.00001 0.00000 -0.00138 -0.00144 -3.88654 X6 0.00224 -0.00001 0.00000 -0.00184 -0.00185 0.00039 Y6 0.23340 0.00000 0.00000 0.00890 0.00891 0.24231 Z6 6.10693 0.00000 0.00000 -0.00143 -0.00148 6.10544 X7 -0.00020 0.00001 0.00000 0.00022 0.00022 0.00002 Y7 6.22244 0.00000 0.00000 0.00009 0.00010 6.22254 Z7 0.00856 0.00000 0.00000 -0.01109 -0.01114 -0.00258 X8 -0.00018 0.00001 0.00000 0.00014 0.00014 -0.00004 Y8 -5.98969 0.00000 0.00000 0.00003 0.00005 -5.98964 Z8 -0.00180 0.00000 0.00000 0.00479 0.00473 0.00294 X9 -0.00183 -0.00001 0.00000 0.00145 0.00146 -0.00037 Y9 0.24344 0.00000 0.00000 -0.00662 -0.00661 0.23683 Z9 -6.10338 0.00000 0.00000 -0.00143 -0.00149 -6.10487 X10 -4.57547 -0.00001 0.00000 0.00005 0.00005 -4.57542 Y10 -0.01383 0.00000 0.00000 -0.00028 -0.00027 -0.01410 Z10 0.00027 0.00000 0.00000 0.00067 0.00061 0.00088 X11 4.57547 0.00001 0.00000 -0.00005 -0.00005 4.57543 Y11 -0.01382 0.00000 0.00000 -0.00029 -0.00028 -0.01410 Z11 -0.00068 0.00000 0.00000 0.00100 0.00095 0.00027 X12 -6.33296 0.00001 0.00000 0.00539 0.00538 -6.32758 Y12 -1.88444 0.00000 0.00000 -0.02005 -0.02004 -1.90448 Z12 3.07292 0.00000 0.00000 -0.00823 -0.00829 3.06463 X13 -6.65089 0.00000 0.00000 -0.00043 -0.00043 -6.65132 Y13 3.40733 0.00000 0.00000 -0.00039 -0.00038 3.40695 Z13 -0.02445 0.00000 0.00000 0.02602 0.02596 0.00150 X14 -6.32446 0.00001 0.00000 -0.00424 -0.00424 -6.32870 Y14 -1.92286 0.00000 0.00000 0.01874 0.01875 -1.90410 Z14 -3.05374 0.00000 0.00000 -0.00864 -0.00870 -3.06244 X15 6.33116 -0.00001 0.00000 -0.00310 -0.00311 6.32806 Y15 -1.90035 0.00000 0.00000 -0.00379 -0.00378 -1.90412 Z15 3.06334 0.00000 0.00000 0.00058 0.00054 3.06388 X16 6.32619 -0.00001 0.00000 0.00208 0.00208 6.32828 Y16 -1.90702 0.00000 0.00000 0.00265 0.00266 -1.90436 Z16 -3.06343 0.00000 0.00000 0.00042 0.00037 -3.06306 X17 6.65094 0.00000 0.00000 0.00033 0.00033 6.65127 Y17 3.40739 0.00000 0.00000 -0.00052 -0.00051 3.40689 Z17 -0.00621 0.00000 0.00000 0.00649 0.00645 0.00024 Item Value Threshold Converged? 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 31 minutes 34.7 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 3 22:09:25 2010.