Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3581/Gau-3619.inp -scrdir=/var/condor/execute/dir_3581/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=6280MB %NoSave %Chk=chk.chk %NoSave %NoSave ----------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- Cis freq.1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.00002 1.04231 -0.00004 C -1.38364 2.50035 0.07835 O -2.15898 3.38253 0.13107 C 0.09887 1.07191 2.05516 C -0.09879 1.07186 -2.05525 C 1.38342 2.50059 -0.07841 O -0.15338 1.13116 -3.22555 O 2.15857 3.38294 -0.1311 O 0.1535 1.13126 3.22545 P -1.83935 -0.66864 0.02887 P 1.83949 -0.66851 -0.0289 Cl -3.83559 0.02301 -0.71524 Cl -2.47536 -1.61218 1.95396 Cl -1.60718 -2.49349 -1.24887 Cl 1.60806 -2.49162 1.25148 Cl 2.47344 -1.61467 -1.95339 Cl 3.83664 0.0236 0.7123 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 0.000020 1.042309 -0.000044 2 6 0 -1.383642 2.500346 0.078346 3 8 0 -2.158978 3.382527 0.131070 4 6 0 0.098871 1.071905 2.055160 5 6 0 -0.098785 1.071859 -2.055248 6 6 0 1.383423 2.500589 -0.078405 7 8 0 -0.153376 1.131160 -3.225549 8 8 0 2.158568 3.382939 -0.131096 9 8 0 0.153495 1.131258 3.225454 10 15 0 -1.839345 -0.668638 0.028871 11 15 0 1.839494 -0.668514 -0.028900 12 17 0 -3.835590 0.023007 -0.715237 13 17 0 -2.475363 -1.612178 1.953959 14 17 0 -1.607184 -2.493485 -1.248873 15 17 0 1.608057 -2.491620 1.251482 16 17 0 2.473440 -1.614669 -1.953387 17 17 0 3.836644 0.023595 0.712298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011601 0.000000 3 O 3.186704 1.175657 0.000000 4 C 2.057793 2.854134 3.760183 0.000000 5 C 2.057790 2.871177 3.789930 4.115158 0.000000 6 C 2.011598 2.771501 3.656542 2.871117 2.854141 7 O 3.230373 3.782056 4.511982 5.287062 1.173073 8 O 3.186699 3.656513 4.325498 3.789848 3.760199 9 O 3.230372 3.760516 4.471125 1.173071 5.287058 10 P 2.512258 3.201964 4.065040 3.300306 3.225280 11 P 2.512252 4.521259 5.694234 3.225234 3.300289 12 Cl 4.032664 3.574777 3.848849 4.924964 4.106024 13 Cl 4.122129 4.650014 5.326359 3.720380 5.378282 14 Cl 4.079769 5.172024 6.061043 5.151627 3.954388 15 Cl 4.079308 5.936854 7.067636 3.952499 5.152296 16 Cl 4.122243 5.994862 7.125744 5.378169 3.720773 17 Cl 4.032976 5.812708 6.896937 4.107698 4.923999 6 7 8 9 10 6 C 0.000000 7 O 3.760532 0.000000 8 O 1.175656 4.471156 0.000000 9 O 3.781967 6.458298 4.511852 0.000000 10 P 4.521254 4.083260 5.694223 4.174827 0.000000 11 P 3.202134 4.174796 4.065283 4.083209 3.679293 12 Cl 5.812234 4.592207 6.896397 5.715773 2.239880 13 Cl 5.994630 6.304350 7.125445 4.006749 2.236236 14 Cl 5.937550 4.377083 7.068428 6.021491 2.239776 15 Cl 5.171190 6.022540 6.060118 4.374650 4.086884 16 Cl 4.651778 4.007260 5.328787 6.304178 4.839880 17 Cl 3.574773 5.714333 3.848694 4.594394 5.758742 11 12 13 14 15 11 P 0.000000 12 Cl 5.758111 0.000000 13 Cl 4.841510 3.413013 0.000000 14 Cl 4.086373 3.403424 3.433449 0.000000 15 Cl 2.239789 6.310675 4.235707 4.073028 0.000000 16 Cl 2.236235 6.634671 6.305395 4.233220 3.433528 17 Cl 2.239866 7.803911 6.637688 6.310083 3.403473 16 17 16 Cl 0.000000 17 Cl 3.412933 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 0.000020 1.042309 -0.000044 2 6 0 -1.383642 2.500346 0.078346 3 8 0 -2.158978 3.382527 0.131070 4 6 0 0.098871 1.071905 2.055160 5 6 0 -0.098785 1.071859 -2.055248 6 6 0 1.383423 2.500589 -0.078405 7 8 0 -0.153376 1.131160 -3.225549 8 8 0 2.158568 3.382939 -0.131096 9 8 0 0.153495 1.131258 3.225454 10 15 0 -1.839345 -0.668638 0.028871 11 15 0 1.839494 -0.668514 -0.028900 12 17 0 -3.835590 0.023007 -0.715237 13 17 0 -2.475363 -1.612178 1.953959 14 17 0 -1.607184 -2.493485 -1.248873 15 17 0 1.608057 -2.491620 1.251482 16 17 0 2.473440 -1.614669 -1.953387 17 17 0 3.836644 0.023595 0.712298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316079 0.1748371 0.1495657 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 996.5984924428 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) = -623.577071764 A.U. after 18 cycles Convg = 0.2540D-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 2.24D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 1.80D-02 2.53D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 7.89D-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 3.70D-06. 5 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 4.18D-13 1.51D-07. 3 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 5.74D-16 6.17D-09. Inverted reduced A of dimension 343 with in-core refinement. Isotropic polarizability for W= 0.000000 231.55 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 -- -19.28271 -19.28271 -19.27745 -19.27745 -10.37013 Alpha occ. eigenvalues -- -10.37013 -10.36913 -10.36912 -2.52823 -1.55591 Alpha occ. eigenvalues -- -1.55553 -1.55322 -1.20007 -1.19936 -1.19424 Alpha occ. eigenvalues -- -1.19365 -0.90610 -0.90424 -0.85186 -0.85163 Alpha occ. eigenvalues -- -0.85120 -0.85037 -0.67656 -0.66748 -0.62025 Alpha occ. eigenvalues -- -0.60257 -0.59874 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50940 -0.50317 -0.50112 -0.49655 Alpha occ. eigenvalues -- -0.49414 -0.49191 -0.48892 -0.48685 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46489 -0.46215 -0.44286 -0.43838 Alpha occ. eigenvalues -- -0.43802 -0.37984 -0.37950 -0.37612 -0.37534 Alpha occ. eigenvalues -- -0.36163 -0.36011 -0.35820 -0.35709 -0.35562 Alpha occ. eigenvalues -- -0.35404 -0.35303 -0.35127 -0.29473 -0.29373 Alpha occ. eigenvalues -- -0.29329 Alpha virt. eigenvalues -- -0.17450 -0.17293 -0.13717 -0.13173 -0.12988 Alpha virt. eigenvalues -- -0.12588 -0.09877 -0.09817 -0.06680 -0.06492 Alpha virt. eigenvalues -- -0.05926 -0.04770 -0.03321 -0.03177 -0.00783 Alpha virt. eigenvalues -- 0.00264 0.01557 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17513 0.20348 0.21441 0.21958 0.24194 Alpha virt. eigenvalues -- 0.24425 0.27061 0.28816 0.29065 0.30730 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35752 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42699 0.45917 0.47468 0.47545 Alpha virt. eigenvalues -- 0.47960 0.49207 0.51450 0.52554 0.52710 Alpha virt. eigenvalues -- 0.56710 0.57118 0.57417 0.62457 0.62882 Alpha virt. eigenvalues -- 0.63732 0.63917 0.64764 0.65387 0.65603 Alpha virt. eigenvalues -- 0.66642 0.67117 0.67699 0.68677 0.69283 Alpha virt. eigenvalues -- 0.70517 0.71564 0.71654 0.72327 0.72470 Alpha virt. eigenvalues -- 0.73334 0.75730 0.76861 0.77033 0.78507 Alpha virt. eigenvalues -- 0.79529 0.79794 0.79955 0.82038 0.82679 Alpha virt. eigenvalues -- 0.83239 0.86247 0.89182 0.89947 0.91649 Alpha virt. eigenvalues -- 0.93958 1.19160 1.19829 1.23417 1.63295 Alpha virt. eigenvalues -- 1.74866 1.76749 1.77348 5.93394 6.26374 Alpha virt. eigenvalues -- 6.32594 6.39241 6.84727 7.79934 12.49374 Alpha virt. eigenvalues -- 15.33116 17.56781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.166897 -0.017890 0.006997 -0.033350 -0.033321 -0.017956 2 C -0.017890 5.433580 0.585607 -0.010865 -0.010034 -0.018609 3 O 0.006997 0.585607 7.494535 -0.000424 -0.000032 -0.000440 4 C -0.033350 -0.010865 -0.000424 5.385346 -0.009486 -0.010046 5 C -0.033321 -0.010034 -0.000032 -0.009486 5.385310 -0.010868 6 C -0.017956 -0.018609 -0.000440 -0.010046 -0.010868 5.433664 7 O 0.009023 0.000010 0.000035 0.000014 0.593935 -0.000205 8 O 0.006995 -0.000441 0.000067 -0.000032 -0.000425 0.585613 9 O 0.009021 -0.000204 0.000048 0.593943 0.000014 0.000009 10 P -0.015628 0.001695 -0.001249 0.009837 0.006981 -0.007427 11 P -0.015674 -0.007428 0.000025 0.006982 0.009839 0.001713 12 Cl -0.042564 -0.000283 0.000046 -0.000226 -0.001106 0.000172 13 Cl -0.041226 0.000247 0.000003 -0.000955 -0.000043 0.000114 14 Cl -0.044321 0.000087 0.000000 -0.000044 -0.000859 0.000127 15 Cl -0.044331 0.000128 0.000000 -0.000863 -0.000044 0.000087 16 Cl -0.041219 0.000114 0.000000 -0.000043 -0.000952 0.000246 17 Cl -0.042546 0.000172 0.000000 -0.001103 -0.000227 -0.000281 7 8 9 10 11 12 1 Mo 0.009023 0.006995 0.009021 -0.015628 -0.015674 -0.042564 2 C 0.000010 -0.000441 -0.000204 0.001695 -0.007428 -0.000283 3 O 0.000035 0.000067 0.000048 -0.001249 0.000025 0.000046 4 C 0.000014 -0.000032 0.593943 0.009837 0.006982 -0.000226 5 C 0.593935 -0.000425 0.000014 0.006981 0.009839 -0.001106 6 C -0.000205 0.585613 0.000009 -0.007427 0.001713 0.000172 7 O 7.481948 0.000048 0.000000 -0.001125 -0.001103 0.000069 8 O 0.000048 7.494528 0.000035 0.000025 -0.001248 0.000000 9 O 0.000000 0.000035 7.481929 -0.001103 -0.001125 0.000001 10 P -0.001125 0.000025 -0.001103 4.220291 0.001823 0.156357 11 P -0.001103 -0.001248 -0.001125 0.001823 4.220334 0.000061 12 Cl 0.000069 0.000000 0.000001 0.156357 0.000061 7.077943 13 Cl 0.000000 0.000000 0.000162 0.159374 -0.000307 -0.034015 14 Cl 0.000094 0.000000 0.000000 0.154993 -0.001860 -0.034101 15 Cl 0.000000 0.000000 0.000095 -0.001857 0.154978 0.000000 16 Cl 0.000162 0.000003 0.000000 -0.000310 0.159370 0.000000 17 Cl 0.000001 0.000046 0.000069 0.000061 0.156372 0.000000 13 14 15 16 17 1 Mo -0.041226 -0.044321 -0.044331 -0.041219 -0.042546 2 C 0.000247 0.000087 0.000128 0.000114 0.000172 3 O 0.000003 0.000000 0.000000 0.000000 0.000000 4 C -0.000955 -0.000044 -0.000863 -0.000043 -0.001103 5 C -0.000043 -0.000859 -0.000044 -0.000952 -0.000227 6 C 0.000114 0.000127 0.000087 0.000246 -0.000281 7 O 0.000000 0.000094 0.000000 0.000162 0.000001 8 O 0.000000 0.000000 0.000000 0.000003 0.000046 9 O 0.000162 0.000000 0.000095 0.000000 0.000069 10 P 0.159374 0.154993 -0.001857 -0.000310 0.000061 11 P -0.000307 -0.001860 0.154978 0.159370 0.156372 12 Cl -0.034015 -0.034101 0.000000 0.000000 0.000000 13 Cl 7.064006 -0.032087 0.000036 0.000000 0.000000 14 Cl -0.032087 7.080432 -0.000048 0.000035 0.000000 15 Cl 0.000036 -0.000048 7.080469 -0.032079 -0.034098 16 Cl 0.000000 0.000035 -0.032079 7.063996 -0.034025 17 Cl 0.000000 0.000000 -0.034098 -0.034025 7.077883 Mulliken atomic charges: 1 1 Mo 0.191094 2 C 0.044114 3 O -0.085218 4 C 0.071317 5 C 0.071317 6 C 0.044085 7 O -0.082906 8 O -0.085214 9 O -0.082892 10 P 0.317261 11 P 0.317248 12 Cl -0.122354 13 Cl -0.115307 14 Cl -0.122449 15 Cl -0.122473 16 Cl -0.115299 17 Cl -0.122325 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191094 2 C 0.044114 3 O -0.085218 4 C 0.071317 5 C 0.071317 6 C 0.044085 7 O -0.082906 8 O -0.085214 9 O -0.082892 10 P 0.317261 11 P 0.317248 12 Cl -0.122354 13 Cl -0.115307 14 Cl -0.122449 15 Cl -0.122473 16 Cl -0.115299 17 Cl -0.122325 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.474969 2 C 1.240884 3 O -0.834383 4 C 1.141151 5 C 1.141195 6 C 1.240895 7 O -0.735936 8 O -0.834387 9 O -0.735898 10 P 1.761470 11 P 1.761487 12 Cl -0.451712 13 Cl -0.449018 14 Cl -0.435015 15 Cl -0.435032 16 Cl -0.449004 17 Cl -0.451728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.474969 2 C 1.240884 3 O -0.834383 4 C 1.141151 5 C 1.141195 6 C 1.240895 7 O -0.735936 8 O -0.834387 9 O -0.735898 10 P 1.761470 11 P 1.761487 12 Cl -0.451712 13 Cl -0.449018 14 Cl -0.435015 15 Cl -0.435032 16 Cl -0.449004 17 Cl -0.451728 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4657.5191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.3074 Z= -0.0002 Tot= 1.3074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0795 YY= -173.3954 ZZ= -173.1394 XY= 0.0005 XZ= -0.5383 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5414 YY= 1.1427 ZZ= 1.3987 XY= 0.0005 XZ= -0.5383 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0086 YYY= 4.3343 ZZZ= -0.0020 XYY= -0.0025 XXY= -0.5568 XXZ= 0.0020 XZZ= 0.0024 YZZ= 4.9564 YYZ= -0.0004 XYZ= 0.2304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.5557 YYYY= -3091.2516 ZZZZ= -2111.4602 XXXY= 0.0129 XXXZ= 1.2387 YYYX= -0.0199 YYYZ= 0.0119 ZZZX= -9.4058 ZZZY= -0.0002 XXYY= -1340.8606 XXZZ= -1087.2379 YYZZ= -815.3264 XXYZ= 0.0007 YYXZ= 2.0100 ZZXY= 0.0039 N-N= 9.965984924428D+02 E-N=-3.396107684009D+03 KE= 5.115413482394D+02 Exact polarizability: 250.269 0.002 231.733 0.854 0.002 212.647 Approx polarizability: 461.398 0.003 471.929 3.437 0.009 493.259 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 --- -2.0268 0.0003 0.0004 0.0004 0.9616 1.3355 Low frequencies --- 10.7511 17.6400 42.0157 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 -- 10.7360 17.6400 42.0157 Red. masses -- 29.7657 32.3080 19.3089 Frc consts -- 0.0020 0.0059 0.0201 IR Inten -- 0.0263 0.0074 0.0045 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 -0.03 0.00 2 6 -0.02 -0.03 0.15 0.00 -0.02 0.08 0.02 -0.02 0.22 3 8 -0.04 -0.05 0.21 0.00 -0.02 0.12 0.04 -0.02 0.41 4 6 0.01 -0.12 0.06 0.11 -0.03 -0.01 0.21 -0.05 -0.01 5 6 0.00 0.12 0.06 -0.11 -0.03 0.00 -0.21 -0.05 0.01 6 6 -0.02 0.03 0.15 0.00 -0.02 -0.08 -0.02 -0.02 -0.22 7 8 0.01 0.19 0.07 -0.17 -0.03 0.01 -0.34 -0.09 0.01 8 8 -0.04 0.05 0.21 0.00 -0.02 -0.13 -0.04 -0.02 -0.41 9 8 0.01 -0.19 0.07 0.17 -0.03 -0.01 0.34 -0.09 -0.01 10 15 0.01 -0.01 -0.04 -0.02 0.00 0.07 -0.03 0.00 -0.02 11 15 0.01 0.01 -0.04 0.02 0.00 -0.07 0.03 0.00 0.02 12 17 0.13 -0.05 -0.40 0.09 -0.04 -0.25 0.04 0.13 -0.08 13 17 -0.27 0.20 -0.03 -0.24 0.32 0.15 -0.16 -0.11 -0.12 14 17 0.15 -0.15 0.18 0.05 -0.20 0.36 -0.02 0.09 -0.14 15 17 0.15 0.15 0.18 -0.05 -0.20 -0.36 0.02 0.09 0.14 16 17 -0.27 -0.19 -0.03 0.25 0.32 -0.15 0.16 -0.11 0.12 17 17 0.13 0.05 -0.39 -0.09 -0.04 0.25 -0.04 0.13 0.08 4 5 6 A A A Frequencies -- 44.4254 56.1731 66.5614 Red. masses -- 28.2983 22.6610 17.5865 Frc consts -- 0.0329 0.0421 0.0459 IR Inten -- 0.1033 0.8290 0.2231 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.11 0.00 -0.01 0.00 0.12 -0.03 0.00 -0.04 2 6 -0.04 0.07 0.10 0.07 0.08 -0.06 0.16 0.18 0.01 3 8 -0.08 0.03 0.17 0.13 0.15 -0.20 0.33 0.32 0.04 4 6 0.10 0.17 -0.01 -0.07 0.21 0.12 -0.15 -0.11 -0.03 5 6 -0.10 0.17 0.01 -0.07 -0.21 0.12 -0.15 0.11 -0.03 6 6 0.04 0.07 -0.10 0.07 -0.08 -0.06 0.16 -0.18 0.01 7 8 -0.17 0.24 0.01 -0.15 -0.37 0.12 -0.31 0.20 -0.02 8 8 0.08 0.03 -0.17 0.13 -0.15 -0.20 0.33 -0.32 0.04 9 8 0.17 0.24 -0.01 -0.15 0.37 0.12 -0.31 -0.20 -0.02 10 15 0.12 -0.01 0.00 -0.02 0.01 0.08 -0.04 0.02 -0.02 11 15 -0.12 -0.01 0.00 -0.02 -0.01 0.08 -0.04 -0.02 -0.02 12 17 0.07 -0.27 -0.08 0.05 0.02 -0.09 -0.11 -0.15 0.01 13 17 0.19 -0.09 -0.02 -0.20 -0.19 -0.08 0.08 0.03 0.02 14 17 0.41 0.02 0.01 0.19 0.14 -0.06 0.09 -0.01 0.05 15 17 -0.41 0.02 -0.01 0.19 -0.14 -0.06 0.09 0.01 0.05 16 17 -0.19 -0.09 0.02 -0.20 0.19 -0.08 0.08 -0.03 0.02 17 17 -0.07 -0.27 0.08 0.05 -0.02 -0.09 -0.11 0.15 0.01 7 8 9 A A A Frequencies -- 78.2241 80.7699 86.1321 Red. masses -- 17.1923 19.5418 16.0764 Frc consts -- 0.0620 0.0751 0.0703 IR Inten -- 0.2455 0.4689 0.0201 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.04 0.00 -0.06 0.00 0.01 0.00 0.01 0.00 2 6 -0.05 -0.10 0.05 0.01 0.07 -0.01 0.00 0.01 0.18 3 8 -0.13 -0.18 0.13 0.06 0.12 -0.05 0.00 -0.01 0.47 4 6 -0.03 0.21 0.00 0.20 -0.02 0.00 -0.18 -0.05 0.01 5 6 0.03 0.21 0.00 0.20 0.02 0.00 0.18 -0.05 -0.01 6 6 0.05 -0.10 -0.05 0.01 -0.07 -0.01 0.00 0.01 -0.18 7 8 0.07 0.57 0.02 0.57 0.06 -0.01 0.42 -0.13 -0.02 8 8 0.13 -0.18 -0.13 0.06 -0.12 -0.05 0.00 -0.01 -0.47 9 8 -0.07 0.57 -0.02 0.57 -0.06 -0.01 -0.42 -0.13 0.02 10 15 -0.02 -0.06 -0.03 -0.11 0.04 0.01 0.01 0.02 -0.04 11 15 0.02 -0.06 0.03 -0.11 -0.04 0.01 -0.01 0.02 0.04 12 17 0.00 0.02 -0.01 -0.19 -0.17 0.01 -0.02 -0.02 0.00 13 17 -0.04 -0.03 -0.02 -0.08 -0.01 0.00 0.09 0.08 0.02 14 17 -0.16 -0.09 -0.01 0.09 0.07 0.00 0.00 -0.01 0.01 15 17 0.16 -0.09 0.01 0.09 -0.07 0.00 0.00 -0.01 -0.01 16 17 0.04 -0.03 0.02 -0.08 0.01 0.00 -0.09 0.08 -0.02 17 17 0.00 0.02 0.01 -0.19 0.17 0.01 0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 92.5588 97.5915 97.8564 Red. masses -- 17.0766 27.5832 17.4026 Frc consts -- 0.0862 0.1548 0.0982 IR Inten -- 0.4132 0.0654 0.2588 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 0.01 0.01 0.16 -0.07 -0.09 -0.04 0.18 0.14 0.02 3 8 0.03 0.01 0.47 -0.24 -0.23 -0.10 0.47 0.39 0.04 4 6 -0.01 0.16 -0.05 -0.05 -0.05 0.01 -0.02 0.04 0.00 5 6 -0.01 -0.16 -0.05 -0.05 0.05 0.01 0.02 0.04 0.00 6 6 0.01 -0.01 0.16 -0.07 0.09 -0.04 -0.18 0.14 -0.02 7 8 0.01 -0.43 -0.06 -0.16 0.12 0.01 0.06 0.14 0.00 8 8 0.03 -0.01 0.47 -0.24 0.23 -0.10 -0.46 0.39 -0.04 9 8 0.00 0.43 -0.06 -0.16 -0.12 0.01 -0.06 0.14 0.00 10 15 -0.02 0.03 -0.06 -0.01 0.19 0.02 0.03 -0.07 0.02 11 15 -0.02 -0.03 -0.06 -0.01 -0.19 0.02 -0.03 -0.07 -0.02 12 17 -0.06 -0.07 -0.05 -0.08 0.02 0.05 0.08 0.03 -0.01 13 17 0.08 0.10 0.00 0.04 0.28 0.07 0.00 -0.13 -0.02 14 17 0.01 0.03 -0.06 0.29 0.31 -0.09 -0.03 -0.12 0.06 15 17 0.00 -0.03 -0.06 0.28 -0.31 -0.09 0.03 -0.12 -0.06 16 17 0.08 -0.10 0.00 0.04 -0.28 0.07 0.00 -0.13 0.02 17 17 -0.06 0.07 -0.05 -0.08 -0.02 0.05 -0.08 0.03 0.01 13 14 15 A A A Frequencies -- 99.0398 104.7719 121.4397 Red. masses -- 31.4681 30.4915 29.3551 Frc consts -- 0.1819 0.1972 0.2551 IR Inten -- 0.0049 0.0087 0.5480 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.21 2 6 -0.01 0.01 -0.02 -0.07 -0.05 -0.01 0.00 0.02 0.04 3 8 -0.02 0.00 -0.02 -0.20 -0.16 -0.05 0.00 0.04 -0.28 4 6 0.08 -0.04 0.00 -0.05 -0.01 0.00 0.00 0.02 0.25 5 6 -0.08 -0.04 0.00 0.05 -0.01 0.00 0.00 -0.02 0.25 6 6 0.00 0.02 0.02 0.07 -0.05 0.01 0.00 -0.02 0.04 7 8 -0.25 -0.10 0.01 0.15 -0.07 -0.01 0.01 -0.05 0.25 8 8 0.01 0.00 0.02 0.20 -0.16 0.04 0.00 -0.04 -0.28 9 8 0.24 -0.10 -0.01 -0.15 -0.07 0.01 0.01 0.05 0.25 10 15 0.11 -0.02 -0.18 0.17 -0.03 0.12 0.00 -0.01 -0.05 11 15 -0.11 -0.02 0.18 -0.17 -0.03 -0.12 0.00 0.01 -0.05 12 17 0.17 0.07 -0.24 0.35 0.38 0.06 0.01 -0.18 -0.25 13 17 0.43 0.14 -0.02 0.03 -0.18 0.00 0.23 0.14 0.09 14 17 -0.23 -0.14 -0.09 0.15 -0.05 0.16 -0.24 0.04 -0.18 15 17 0.23 -0.14 0.09 -0.15 -0.05 -0.16 -0.24 -0.04 -0.18 16 17 -0.43 0.14 0.02 -0.03 -0.18 0.00 0.23 -0.14 0.09 17 17 -0.17 0.07 0.24 -0.35 0.38 -0.06 0.01 0.18 -0.25 16 17 18 A A A Frequencies -- 139.0932 143.5197 165.4566 Red. masses -- 33.1005 34.7047 33.3643 Frc consts -- 0.3773 0.4212 0.5381 IR Inten -- 0.7322 1.2992 0.0005 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.29 0.00 0.26 0.00 0.00 0.00 0.01 0.00 2 6 -0.10 0.20 0.01 0.17 -0.09 0.00 0.00 0.01 0.04 3 8 -0.27 0.05 0.03 0.07 -0.18 -0.01 -0.01 0.01 -0.05 4 6 0.00 0.10 0.00 0.10 0.00 0.01 0.01 0.00 0.00 5 6 0.00 0.10 0.00 0.10 0.00 0.01 -0.01 0.00 0.00 6 6 0.10 0.20 -0.01 0.17 0.09 0.00 0.00 0.01 -0.04 7 8 -0.01 -0.19 -0.02 -0.15 0.00 0.02 0.14 0.01 0.00 8 8 0.27 0.05 -0.03 0.07 0.18 -0.01 0.01 0.01 0.05 9 8 0.01 -0.19 0.02 -0.15 0.00 0.02 -0.13 0.01 0.00 10 15 -0.08 0.07 -0.01 0.10 -0.11 -0.01 -0.02 0.00 0.31 11 15 0.08 0.08 0.01 0.10 0.11 -0.01 0.02 0.00 -0.31 12 17 -0.12 -0.08 -0.09 -0.05 -0.32 0.21 0.17 -0.16 -0.28 13 17 -0.01 -0.30 -0.17 -0.34 0.13 -0.02 0.00 -0.16 0.31 14 17 -0.22 -0.13 0.26 -0.12 -0.03 -0.19 -0.20 0.29 -0.07 15 17 0.22 -0.13 -0.26 -0.12 0.03 -0.19 0.20 0.29 0.07 16 17 0.01 -0.30 0.17 -0.34 -0.13 -0.02 0.00 -0.16 -0.31 17 17 0.12 -0.08 0.09 -0.05 0.32 0.21 -0.17 -0.16 0.28 19 20 21 A A A Frequencies -- 169.8360 175.7360 177.4387 Red. masses -- 30.9346 30.2045 32.8780 Frc consts -- 0.5257 0.5496 0.6099 IR Inten -- 0.0656 0.7037 0.0021 Atom AN X Y Z X Y Z X Y Z 1 42 0.22 0.00 0.01 -0.02 0.00 0.13 0.00 0.18 0.00 2 6 0.20 -0.06 0.01 -0.02 0.00 0.11 -0.03 0.18 0.01 3 8 -0.06 -0.29 -0.01 -0.01 0.03 -0.17 -0.14 0.09 0.00 4 6 0.11 0.00 0.03 -0.01 -0.02 0.19 0.00 0.09 0.00 5 6 0.11 0.00 0.03 -0.01 0.02 0.19 0.00 0.09 0.00 6 6 0.20 0.06 0.01 -0.02 0.00 0.11 0.03 0.18 -0.01 7 8 -0.14 -0.02 0.04 0.01 -0.13 0.18 0.00 -0.11 -0.01 8 8 -0.06 0.29 -0.01 -0.01 -0.03 -0.17 0.14 0.09 0.00 9 8 -0.14 0.02 0.04 0.01 0.13 0.18 0.00 -0.11 0.01 10 15 -0.11 0.23 -0.02 0.00 -0.01 -0.29 0.24 -0.17 0.01 11 15 -0.11 -0.23 -0.02 0.00 0.01 -0.29 -0.24 -0.17 -0.01 12 17 -0.23 -0.06 -0.13 -0.16 0.13 0.20 0.26 -0.19 0.22 13 17 0.10 -0.19 -0.18 0.05 0.17 -0.27 -0.23 0.13 0.01 14 17 -0.10 0.07 0.29 0.14 -0.27 0.02 -0.12 -0.13 -0.24 15 17 -0.10 -0.06 0.29 0.14 0.27 0.02 0.12 -0.13 0.24 16 17 0.10 0.19 -0.18 0.05 -0.17 -0.27 0.23 0.13 -0.01 17 17 -0.23 0.06 -0.13 -0.16 -0.13 0.20 -0.26 -0.19 -0.22 22 23 24 A A A Frequencies -- 234.9107 235.4670 377.9438 Red. masses -- 34.3034 34.1345 13.5523 Frc consts -- 1.1153 1.1151 1.1406 IR Inten -- 12.8338 28.8840 11.4672 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.16 0.00 0.17 0.00 -0.01 0.00 0.00 -0.06 2 6 0.00 -0.11 0.00 0.12 -0.02 -0.01 -0.02 0.00 -0.31 3 8 0.09 -0.04 -0.01 0.02 -0.12 0.00 0.01 0.00 0.14 4 6 0.00 -0.08 0.00 0.09 0.00 0.00 0.01 0.51 0.17 5 6 0.00 -0.08 0.00 0.09 0.00 0.00 0.01 -0.51 0.17 6 6 0.00 -0.11 0.00 0.12 0.02 -0.01 -0.02 0.00 -0.31 7 8 0.00 0.05 0.01 -0.05 0.00 0.01 0.01 0.20 0.22 8 8 -0.09 -0.04 0.01 0.02 0.12 0.00 0.01 0.00 0.15 9 8 0.00 0.05 -0.01 -0.05 0.00 0.01 0.01 -0.20 0.22 10 15 0.24 0.22 0.01 -0.27 -0.22 -0.01 0.01 0.00 0.05 11 15 -0.24 0.22 -0.01 -0.27 0.22 -0.01 0.01 0.00 0.05 12 17 0.18 -0.22 0.10 -0.24 0.21 -0.13 -0.02 0.01 -0.01 13 17 0.00 0.06 -0.34 0.02 -0.07 0.33 0.02 0.03 -0.05 14 17 -0.16 0.24 0.23 0.16 -0.18 -0.18 0.00 -0.03 -0.02 15 17 0.16 0.24 -0.23 0.16 0.18 -0.18 0.00 0.03 -0.02 16 17 0.00 0.06 0.34 0.02 0.07 0.33 0.02 -0.03 -0.05 17 17 -0.18 -0.22 -0.10 -0.24 -0.21 -0.13 -0.02 -0.01 -0.01 25 26 27 A A A Frequencies -- 378.7556 395.9736 396.2317 Red. masses -- 13.8917 28.8971 22.4295 Frc consts -- 1.1741 2.6695 2.0748 IR Inten -- 0.0055 11.6355 10.5385 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.07 0.00 -0.08 -0.01 0.00 0.19 2 6 0.01 0.00 0.28 0.17 0.01 -0.06 0.05 0.02 0.11 3 8 -0.01 0.01 -0.13 0.03 -0.11 0.02 -0.01 -0.02 -0.04 4 6 0.56 0.00 -0.06 -0.03 -0.13 0.16 -0.02 0.26 -0.35 5 6 -0.56 0.00 0.05 -0.03 0.13 0.16 -0.02 -0.26 -0.34 6 6 -0.01 0.00 -0.28 0.17 -0.01 -0.06 0.05 -0.02 0.11 7 8 0.23 0.00 0.02 0.02 -0.06 0.15 -0.01 0.11 -0.33 8 8 0.01 0.01 0.13 0.03 0.11 0.02 -0.01 0.02 -0.04 9 8 -0.23 0.00 -0.02 0.02 0.06 0.15 -0.01 -0.11 -0.33 10 15 0.00 -0.01 0.12 -0.11 0.46 -0.09 0.02 0.17 0.26 11 15 0.00 -0.01 -0.12 -0.11 -0.46 -0.09 0.02 -0.17 0.26 12 17 -0.04 0.01 -0.01 0.17 -0.07 0.06 -0.04 0.01 -0.02 13 17 0.03 0.05 -0.09 -0.06 -0.10 0.16 0.03 0.04 -0.09 14 17 0.00 -0.05 -0.04 0.02 -0.22 -0.14 0.01 -0.18 -0.13 15 17 0.00 -0.05 0.04 0.02 0.22 -0.14 0.01 0.18 -0.13 16 17 -0.03 0.05 0.09 -0.06 0.10 0.16 0.03 -0.04 -0.09 17 17 0.04 0.01 0.01 0.17 0.07 0.06 -0.04 -0.01 -0.02 28 29 30 A A A Frequencies -- 404.9192 407.8334 410.3395 Red. masses -- 14.6436 22.3781 26.6037 Frc consts -- 1.4146 2.1930 2.6392 IR Inten -- 1.9598 273.6050 8.3589 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.03 0.00 -0.08 0.00 -0.02 0.00 -0.09 0.00 2 6 -0.10 0.07 -0.04 -0.10 -0.41 -0.01 -0.22 0.11 0.02 3 8 -0.07 0.09 0.03 0.28 -0.10 -0.01 -0.13 0.19 0.01 4 6 -0.10 -0.05 -0.45 -0.06 -0.05 0.04 0.00 -0.05 0.16 5 6 0.10 -0.05 0.45 -0.06 0.05 0.04 0.00 -0.05 -0.16 6 6 0.10 0.07 0.04 -0.10 0.41 -0.01 0.22 0.11 -0.02 7 8 -0.01 0.00 0.49 0.02 -0.02 0.03 -0.01 0.02 -0.16 8 8 0.07 0.09 -0.03 0.28 0.10 -0.01 0.13 0.19 0.00 9 8 0.01 0.00 -0.49 0.02 0.02 0.03 0.01 0.02 0.16 10 15 0.03 -0.06 0.07 0.37 0.08 0.00 0.45 -0.13 0.01 11 15 -0.04 -0.06 -0.07 0.37 -0.08 0.00 -0.45 -0.13 -0.01 12 17 -0.04 0.02 -0.02 -0.23 0.06 -0.08 -0.29 0.09 -0.10 13 17 0.01 0.02 -0.03 -0.05 -0.06 0.10 -0.04 -0.03 0.06 14 17 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.06 0.03 15 17 0.00 0.01 0.00 -0.01 0.03 -0.01 0.02 0.06 -0.03 16 17 -0.01 0.02 0.03 -0.05 0.06 0.10 0.04 -0.03 -0.06 17 17 0.04 0.02 0.02 -0.23 -0.06 -0.08 0.29 0.09 0.10 31 32 33 A A A Frequencies -- 418.9214 424.7173 431.7469 Red. masses -- 25.8199 17.6518 25.1889 Frc consts -- 2.6697 1.8760 2.7664 IR Inten -- 1.6647 76.8813 241.5819 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.08 0.00 -0.04 0.00 -0.13 0.00 2 6 0.00 0.00 -0.20 -0.08 0.45 -0.01 -0.26 0.14 0.04 3 8 0.01 -0.01 0.09 -0.35 0.24 0.03 -0.18 0.23 0.00 4 6 -0.27 -0.01 0.14 0.09 -0.08 0.04 0.02 -0.19 0.01 5 6 0.27 -0.01 -0.14 0.09 0.08 0.04 -0.02 -0.19 -0.01 6 6 0.00 0.00 0.20 -0.08 -0.45 -0.01 0.26 0.14 -0.04 7 8 -0.10 0.01 -0.13 -0.03 -0.03 0.05 0.01 0.07 0.01 8 8 -0.01 -0.01 -0.09 -0.35 -0.24 0.03 0.18 0.23 0.00 9 8 0.10 0.01 0.13 -0.03 0.03 0.05 -0.01 0.07 -0.01 10 15 -0.02 0.05 0.48 0.24 0.08 0.02 -0.01 0.43 -0.04 11 15 0.02 0.05 -0.48 0.24 -0.08 0.02 0.01 0.43 0.04 12 17 -0.07 0.02 -0.04 -0.11 0.03 -0.04 0.05 -0.04 0.02 13 17 0.07 0.09 -0.21 -0.03 -0.03 0.06 -0.05 -0.08 0.12 14 17 0.01 -0.15 -0.12 -0.01 -0.05 -0.03 0.02 -0.20 -0.12 15 17 -0.01 -0.15 0.12 -0.01 0.05 -0.03 -0.02 -0.20 0.12 16 17 -0.07 0.09 0.21 -0.03 0.03 0.06 0.05 -0.08 -0.12 17 17 0.07 0.02 0.04 -0.11 -0.03 -0.04 -0.05 -0.04 -0.02 34 35 36 A A A Frequencies -- 436.7434 458.8062 465.3576 Red. masses -- 22.5724 19.9375 14.0127 Frc consts -- 2.5368 2.4727 1.7879 IR Inten -- 152.8252 45.4374 37.9483 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.13 0.00 0.09 0.00 -0.09 0.00 0.01 2 6 0.04 -0.03 -0.08 0.31 -0.20 -0.02 0.51 0.26 -0.02 3 8 0.03 -0.05 0.01 0.25 -0.31 -0.01 -0.05 -0.24 0.00 4 6 -0.03 -0.41 0.20 0.00 0.15 -0.12 -0.29 0.02 0.00 5 6 -0.03 0.41 0.20 0.00 0.15 0.12 -0.29 -0.02 0.00 6 6 0.04 0.03 -0.08 -0.31 -0.20 0.02 0.51 -0.26 -0.02 7 8 0.02 -0.14 0.18 0.01 -0.06 0.13 0.10 0.01 -0.01 8 8 0.03 0.05 0.01 -0.25 -0.31 0.01 -0.05 0.24 0.00 9 8 0.02 0.14 0.18 -0.01 -0.06 -0.13 0.10 -0.01 -0.01 10 15 -0.04 -0.04 0.39 0.24 0.22 0.00 0.09 -0.08 -0.02 11 15 -0.04 0.04 0.39 -0.24 0.22 0.00 0.09 0.08 -0.02 12 17 -0.04 0.02 -0.03 -0.10 0.01 -0.03 -0.03 0.02 -0.01 13 17 0.06 0.09 -0.18 -0.04 -0.06 0.09 -0.01 0.00 0.01 14 17 0.01 -0.08 -0.08 -0.01 -0.10 -0.06 -0.01 0.02 0.01 15 17 0.01 0.08 -0.08 0.01 -0.10 0.06 -0.01 -0.02 0.01 16 17 0.06 -0.09 -0.18 0.04 -0.06 -0.09 -0.01 0.00 0.01 17 17 -0.04 -0.02 -0.03 0.10 0.01 0.03 -0.03 -0.02 -0.01 37 38 39 A A A Frequencies -- 514.1082 529.7079 563.7224 Red. masses -- 12.3707 12.3843 14.5709 Frc consts -- 1.9264 2.0474 2.7281 IR Inten -- 0.0189 0.3063 82.0080 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.16 2 6 0.08 0.02 0.59 -0.40 -0.35 0.07 0.05 0.00 0.61 3 8 -0.02 -0.01 -0.19 0.11 0.11 -0.02 -0.01 0.00 -0.18 4 6 -0.32 -0.04 0.02 -0.04 0.41 -0.02 0.03 0.25 0.07 5 6 0.32 -0.04 -0.02 0.04 0.41 0.02 0.03 -0.25 0.07 6 6 -0.08 0.02 -0.59 0.40 -0.35 -0.07 0.05 0.00 0.61 7 8 -0.09 0.01 0.01 -0.01 -0.13 -0.01 0.00 0.06 0.09 8 8 0.02 -0.01 0.19 -0.11 0.11 0.02 -0.01 0.00 -0.18 9 8 0.09 0.01 -0.01 0.01 -0.13 0.01 0.00 -0.06 0.09 10 15 0.00 0.00 0.02 -0.02 0.01 0.01 0.00 0.00 0.05 11 15 0.00 0.00 -0.02 0.02 0.01 -0.01 0.00 0.00 0.05 12 17 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 13 17 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 17 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 579.9902 597.5660 1945.4244 Red. masses -- 14.4283 14.5919 13.3560 Frc consts -- 2.8596 3.0700 29.7822 IR Inten -- 92.8089 105.1493 761.8997 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 0.01 0.00 0.16 0.00 0.00 0.00 0.00 2 6 0.17 0.06 -0.04 -0.27 -0.33 0.01 -0.37 0.43 0.03 3 8 0.01 -0.09 0.01 0.14 0.02 -0.01 0.27 -0.31 -0.02 4 6 0.64 -0.02 -0.03 0.01 -0.51 0.02 0.00 0.00 -0.08 5 6 0.64 0.02 -0.03 -0.01 -0.51 -0.02 0.00 0.00 -0.08 6 6 0.17 -0.06 -0.04 0.27 -0.33 -0.01 -0.37 -0.43 0.03 7 8 -0.19 0.00 0.01 0.00 0.15 0.01 0.00 0.00 0.06 8 8 0.01 0.09 0.01 -0.14 0.02 0.01 0.27 0.31 -0.02 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 -- 1948.9247 1958.5372 2023.5291 Red. masses -- 13.4085 13.3437 13.2994 Frc consts -- 30.0068 30.1572 32.0849 IR Inten -- 1499.5208 633.9682 597.0625 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 -0.05 0.06 0.00 -0.31 0.36 0.02 -0.22 0.25 0.01 3 8 0.04 -0.04 0.00 0.22 -0.25 -0.02 0.15 -0.17 -0.01 4 6 0.03 0.03 0.56 -0.02 -0.02 -0.32 0.02 0.02 0.48 5 6 0.03 -0.03 0.56 0.02 -0.02 0.32 -0.02 0.02 -0.48 6 6 -0.05 -0.06 0.00 0.31 0.36 -0.02 0.22 0.25 -0.01 7 8 -0.02 0.02 -0.41 -0.01 0.01 -0.23 0.02 -0.02 0.33 8 8 0.04 0.04 0.00 -0.22 -0.25 0.02 -0.15 -0.17 0.01 9 8 -0.02 -0.02 -0.41 0.01 0.01 0.23 -0.02 -0.02 -0.33 10 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 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 -- 7792.22652******************** X 1.00000 0.00000 0.00023 Y 0.00000 1.00000 0.00000 Z -0.00023 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): 0.23161 0.17484 0.14957 Zero-point vibrational energy 111295.7 (Joules/Mol) 26.60032 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.45 25.38 60.45 63.92 80.82 (Kelvin) 95.77 112.55 116.21 123.92 133.17 140.41 140.79 142.50 150.74 174.72 200.12 206.49 238.05 244.36 252.84 255.29 337.98 338.78 543.78 544.94 569.72 570.09 582.59 586.78 590.39 602.73 611.07 621.19 628.38 660.12 669.54 739.69 762.13 811.07 834.48 859.76 2799.03 2804.06 2817.89 2911.40 Zero-point correction= 0.042390 (Hartree/Particle) Thermal correction to Energy= 0.066585 Thermal correction to Enthalpy= 0.067530 Thermal correction to Gibbs Free Energy= -0.017480 Sum of electronic and zero-point Energies= -623.534681 Sum of electronic and thermal Energies= -623.510486 Sum of electronic and thermal Enthalpies= -623.509542 Sum of electronic and thermal Free Energies= -623.594552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.783 74.645 178.917 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.227 Vibrational 40.006 68.684 99.286 Vibration 1 0.593 1.987 7.870 Vibration 2 0.593 1.986 6.884 Vibration 3 0.595 1.980 5.162 Vibration 4 0.595 1.980 5.051 Vibration 5 0.596 1.975 4.587 Vibration 6 0.598 1.970 4.253 Vibration 7 0.600 1.964 3.935 Vibration 8 0.600 1.962 3.872 Vibration 9 0.601 1.959 3.746 Vibration 10 0.602 1.954 3.605 Vibration 11 0.603 1.951 3.502 Vibration 12 0.603 1.951 3.497 Vibration 13 0.604 1.950 3.473 Vibration 14 0.605 1.945 3.364 Vibration 15 0.609 1.931 3.077 Vibration 16 0.615 1.914 2.816 Vibration 17 0.616 1.910 2.756 Vibration 18 0.624 1.885 2.486 Vibration 19 0.625 1.880 2.437 Vibration 20 0.628 1.872 2.373 Vibration 21 0.628 1.870 2.355 Vibration 22 0.655 1.787 1.841 Vibration 23 0.655 1.787 1.837 Vibration 24 0.748 1.517 1.047 Vibration 25 0.749 1.515 1.044 Vibration 26 0.763 1.479 0.978 Vibration 27 0.763 1.478 0.977 Vibration 28 0.770 1.460 0.945 Vibration 29 0.772 1.453 0.934 Vibration 30 0.775 1.448 0.925 Vibration 31 0.782 1.429 0.896 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 1.075 0.485 Vibration 41 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.109677D+09 8.040114 18.513047 Total V=0 0.345350D+28 27.538260 63.409186 Vib (Bot) 0.236705D-07 -7.625792 -17.559036 Vib (Bot) 1 0.192996D+02 1.285549 2.960086 Vib (Bot) 2 0.117439D+02 1.069811 2.463332 Vib (Bot) 3 0.492365D+01 0.692287 1.594050 Vib (Bot) 4 0.465564D+01 0.667979 1.538079 Vib (Bot) 5 0.367777D+01 0.565585 1.302307 Vib (Bot) 6 0.309994D+01 0.491354 1.131384 Vib (Bot) 7 0.263345D+01 0.420526 0.968296 Vib (Bot) 8 0.254945D+01 0.406446 0.935878 Vib (Bot) 9 0.238866D+01 0.378155 0.870734 Vib (Bot) 10 0.222034D+01 0.346420 0.797661 Vib (Bot) 11 0.210390D+01 0.323024 0.743790 Vib (Bot) 12 0.209809D+01 0.321825 0.741030 Vib (Bot) 13 0.207256D+01 0.316507 0.728784 Vib (Bot) 14 0.195696D+01 0.291581 0.671390 Vib (Bot) 15 0.168223D+01 0.225884 0.520118 Vib (Bot) 16 0.146222D+01 0.165014 0.379958 Vib (Bot) 17 0.141542D+01 0.150885 0.347426 Vib (Bot) 18 0.121978D+01 0.086282 0.198673 Vib (Bot) 19 0.118666D+01 0.074325 0.171139 Vib (Bot) 20 0.114458D+01 0.058644 0.135033 Vib (Bot) 21 0.113294D+01 0.054206 0.124815 Vib (Bot) 22 0.836622D+00 -0.077471 -0.178383 Vib (Bot) 23 0.834438D+00 -0.078606 -0.180997 Vib (Bot) 24 0.479079D+00 -0.319592 -0.735889 Vib (Bot) 25 0.477782D+00 -0.320770 -0.738600 Vib (Bot) 26 0.451445D+00 -0.345396 -0.795303 Vib (Bot) 27 0.451066D+00 -0.345760 -0.796142 Vib (Bot) 28 0.438587D+00 -0.357944 -0.824197 Vib (Bot) 29 0.434512D+00 -0.361998 -0.833531 Vib (Bot) 30 0.431051D+00 -0.365471 -0.841529 Vib (Bot) 31 0.419492D+00 -0.377277 -0.868712 Vib (Bot) 32 0.411932D+00 -0.385175 -0.886898 Vib (Bot) 33 0.403016D+00 -0.394677 -0.908778 Vib (Bot) 34 0.396843D+00 -0.401382 -0.924216 Vib (Bot) 35 0.371085D+00 -0.430527 -0.991325 Vib (Bot) 36 0.363876D+00 -0.439047 -1.010943 Vib (Bot) 37 0.315661D+00 -0.500778 -1.153085 Vib (Bot) 38 0.302001D+00 -0.519991 -1.197324 Vib (Bot) 39 0.274707D+00 -0.561130 -1.292050 Vib (Bot) 40 0.262735D+00 -0.580482 -1.336610 Vib (Bot) 41 0.250505D+00 -0.601183 -1.384275 Vib (V=0) 0.745338D+12 11.872353 27.337104 Vib (V=0) 1 0.198061D+02 1.296799 2.985991 Vib (V=0) 2 0.122545D+02 1.088296 2.505894 Vib (V=0) 3 0.544897D+01 0.736315 1.695427 Vib (V=0) 4 0.518241D+01 0.714532 1.645270 Vib (V=0) 5 0.421160D+01 0.624447 1.437843 Vib (V=0) 6 0.364001D+01 0.561102 1.291986 Vib (V=0) 7 0.318050D+01 0.502495 1.157038 Vib (V=0) 8 0.309802D+01 0.491084 1.130762 Vib (V=0) 9 0.294043D+01 0.468411 1.078557 Vib (V=0) 10 0.277594D+01 0.443411 1.020991 Vib (V=0) 11 0.266249D+01 0.425288 0.979263 Vib (V=0) 12 0.265685D+01 0.424367 0.977141 Vib (V=0) 13 0.263202D+01 0.420289 0.967750 Vib (V=0) 14 0.251982D+01 0.401370 0.924188 Vib (V=0) 15 0.225496D+01 0.353139 0.813132 Vib (V=0) 16 0.204535D+01 0.310767 0.715567 Vib (V=0) 17 0.200114D+01 0.301277 0.693715 Vib (V=0) 18 0.181828D+01 0.259661 0.597893 Vib (V=0) 19 0.178769D+01 0.252293 0.580925 Vib (V=0) 20 0.174902D+01 0.242795 0.559056 Vib (V=0) 21 0.173837D+01 0.240141 0.552945 Vib (V=0) 22 0.147465D+01 0.168688 0.388418 Vib (V=0) 23 0.147277D+01 0.168136 0.387147 Vib (V=0) 24 0.119247D+01 0.076448 0.176028 Vib (V=0) 25 0.119158D+01 0.076121 0.175276 Vib (V=0) 26 0.117365D+01 0.069538 0.160117 Vib (V=0) 27 0.117339D+01 0.069444 0.159901 Vib (V=0) 28 0.116510D+01 0.066363 0.152807 Vib (V=0) 29 0.116242D+01 0.065363 0.150504 Vib (V=0) 30 0.116016D+01 0.064516 0.148554 Vib (V=0) 31 0.115267D+01 0.061704 0.142078 Vib (V=0) 32 0.114783D+01 0.059879 0.137876 Vib (V=0) 33 0.114220D+01 0.057743 0.132957 Vib (V=0) 34 0.113834D+01 0.056274 0.129575 Vib (V=0) 35 0.112266D+01 0.050248 0.115700 Vib (V=0) 36 0.111839D+01 0.048593 0.111890 Vib (V=0) 37 0.109131D+01 0.037946 0.087375 Vib (V=0) 38 0.108413D+01 0.035080 0.080775 Vib (V=0) 39 0.107049D+01 0.029584 0.068121 Vib (V=0) 40 0.106483D+01 0.027279 0.062812 Vib (V=0) 41 0.105924D+01 0.024996 0.057555 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.111522D+08 7.047359 16.227145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000004608 -0.000185792 -0.000001061 2 6 0.000100932 0.000052846 -0.000001360 3 8 -0.000067887 0.000003328 0.000002405 4 6 -0.000025074 0.000012085 -0.000095720 5 6 0.000021541 0.000010686 0.000093495 6 6 -0.000102773 0.000054753 0.000001080 7 8 -0.000004202 -0.000001294 -0.000079912 8 8 0.000069367 0.000002161 -0.000002633 9 8 0.000005584 -0.000001788 0.000082066 10 15 0.000003250 0.000023353 0.000021496 11 15 -0.000006915 0.000020091 -0.000019250 12 17 -0.000000640 0.000010477 -0.000005593 13 17 0.000007948 -0.000005293 -0.000006248 14 17 0.000006261 -0.000000767 0.000005157 15 17 -0.000003571 -0.000001984 -0.000006560 16 17 -0.000008290 -0.000005066 0.000005870 17 17 -0.000000140 0.000012205 0.000006768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185792 RMS 0.000045488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00014 0.00038 0.00142 0.00216 0.00266 Eigenvalues --- 0.00327 0.00424 0.00467 0.00539 0.00592 Eigenvalues --- 0.00658 0.01152 0.01239 0.01401 0.01678 Eigenvalues --- 0.02419 0.02647 0.03362 0.03467 0.03612 Eigenvalues --- 0.03871 0.06963 0.07018 0.07241 0.07244 Eigenvalues --- 0.08833 0.09331 0.11028 0.11697 0.11829 Eigenvalues --- 0.12437 0.13178 0.19634 0.20723 0.21030 Eigenvalues --- 0.21236 0.21527 0.23768 0.43402 0.45706 Eigenvalues --- 0.46790 1.95210 1.96532 1.97702 2.10398 Angle between quadratic step and forces= 82.42 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000021 -0.000011 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 Y1 1.96968 -0.00019 0.00000 -0.00027 -0.00029 1.96939 Z1 -0.00008 0.00000 0.00000 -0.00009 -0.00010 -0.00019 X2 -2.61470 0.00010 0.00000 0.00045 0.00045 -2.61425 Y2 4.72497 0.00005 0.00000 0.00050 0.00048 4.72545 Z2 0.14805 0.00000 0.00000 -0.00110 -0.00112 0.14693 X3 -4.07988 -0.00007 0.00000 -0.00057 -0.00056 -4.08044 Y3 6.39205 0.00000 0.00000 -0.00031 -0.00034 6.39171 Z3 0.24769 0.00000 0.00000 -0.00172 -0.00175 0.24593 X4 0.18684 -0.00003 0.00000 -0.00126 -0.00127 0.18557 Y4 2.02561 0.00001 0.00000 0.00035 0.00033 2.02594 Z4 3.88369 -0.00010 0.00000 -0.00014 -0.00015 3.88354 X5 -0.18668 0.00002 0.00000 0.00101 0.00103 -0.18564 Y5 2.02552 0.00001 0.00000 -0.00079 -0.00082 2.02470 Z5 -3.88386 0.00009 0.00000 -0.00007 -0.00008 -3.88393 X6 2.61429 -0.00010 0.00000 -0.00018 -0.00018 2.61412 Y6 4.72543 0.00005 0.00000 0.00005 0.00003 4.72546 Z6 -0.14816 0.00000 0.00000 -0.00001 -0.00001 -0.14817 X7 -0.28984 0.00000 0.00000 0.00160 0.00163 -0.28821 Y7 2.13758 0.00000 0.00000 -0.00126 -0.00128 2.13631 Z7 -6.09540 -0.00008 0.00000 -0.00019 -0.00020 -6.09561 X8 4.07910 0.00007 0.00000 0.00116 0.00117 4.08027 Y8 6.39283 0.00000 0.00000 -0.00108 -0.00110 6.39172 Z8 -0.24774 0.00000 0.00000 0.00002 0.00003 -0.24770 X9 0.29006 0.00001 0.00000 -0.00191 -0.00193 0.28813 Y9 2.13777 0.00000 0.00000 0.00049 0.00047 2.13824 Z9 6.09522 0.00008 0.00000 -0.00004 -0.00005 6.09518 X10 -3.47586 0.00000 0.00000 -0.00002 -0.00002 -3.47588 Y10 -1.26354 0.00002 0.00000 0.00035 0.00033 -1.26321 Z10 0.05456 0.00002 0.00000 0.00084 0.00082 0.05538 X11 3.47614 -0.00001 0.00000 -0.00028 -0.00027 3.47587 Y11 -1.26331 0.00002 0.00000 0.00017 0.00015 -1.26316 Z11 -0.05461 -0.00002 0.00000 -0.00012 -0.00011 -0.05473 X12 -7.24821 0.00000 0.00000 -0.00098 -0.00097 -7.24919 Y12 0.04348 0.00001 0.00000 0.00146 0.00144 0.04491 Z12 -1.35160 -0.00001 0.00000 0.00441 0.00437 -1.34723 X13 -4.67776 0.00001 0.00000 0.00297 0.00295 -4.67481 Y13 -3.04657 -0.00001 0.00000 -0.00228 -0.00230 -3.04888 Z13 3.69245 -0.00001 0.00000 0.00046 0.00043 3.69288 X14 -3.03714 0.00001 0.00000 -0.00154 -0.00153 -3.03867 Y14 -4.71200 0.00000 0.00000 0.00171 0.00169 -4.71032 Z14 -2.36003 0.00001 0.00000 -0.00145 -0.00148 -2.36151 X15 3.03879 0.00000 0.00000 -0.00001 -0.00002 3.03876 Y15 -4.70848 0.00000 0.00000 -0.00094 -0.00096 -4.70944 Z15 2.36496 -0.00001 0.00000 -0.00162 -0.00162 2.36334 X16 4.67412 -0.00001 0.00000 0.00061 0.00063 4.67475 Y16 -3.05128 -0.00001 0.00000 0.00126 0.00124 -3.05004 Z16 -3.69137 0.00001 0.00000 -0.00029 -0.00028 -3.69164 X17 7.25021 0.00000 0.00000 -0.00102 -0.00103 7.24918 Y17 0.04459 0.00001 0.00000 0.00094 0.00092 0.04551 Z17 1.34605 0.00001 0.00000 0.00129 0.00131 1.34736 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 28 minutes 19.3 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:15:38 2010.