Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36448/Gau-21775.inp -scrdir=/home/scan-user-1/run/36448/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 21776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 1-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5074533.cx1/rwf ----------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- freq_cis -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.00006 1.04217 -0.00013 C -1.38353 2.50042 0.07752 O -2.15951 3.38207 0.1298 C 0.09756 1.07182 2.0551 O 0.1514 1.13116 3.22547 C -0.09736 1.07168 -2.05537 O -0.15104 1.13083 -3.22576 C 1.38321 2.50081 -0.07773 O 2.1589 3.38272 -0.12996 P -1.83928 -0.66859 0.02865 P 1.83951 -0.66837 -0.02874 Cl 1.60815 -2.49055 1.25306 Cl 3.83689 0.02432 0.71126 Cl 2.4726 -1.61627 -1.95258 Cl -1.60722 -2.49361 -1.24891 Cl -2.47534 -1.61206 1.95367 Cl -3.83527 0.0235 -0.71572 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 0.000058 1.042169 -0.000130 2 6 0 -1.383530 2.500421 0.077517 3 8 0 -2.159515 3.382071 0.129803 4 6 0 0.097557 1.071820 2.055099 5 8 0 0.151398 1.131159 3.225467 6 6 0 -0.097356 1.071679 -2.055372 7 8 0 -0.151038 1.130829 -3.225759 8 6 0 1.383206 2.500810 -0.077731 9 8 0 2.158900 3.382724 -0.129961 10 15 0 -1.839278 -0.668586 0.028650 11 15 0 1.839512 -0.668368 -0.028738 12 17 0 1.608150 -2.490548 1.253062 13 17 0 3.836888 0.024317 0.711255 14 17 0 2.472601 -1.616274 -1.952579 15 17 0 -1.607218 -2.493614 -1.248905 16 17 0 -2.475337 -1.612057 1.953666 17 17 0 -3.835271 0.023503 -0.715717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011677 0.000000 3 O 3.186813 1.175667 0.000000 4 C 2.057754 2.854006 3.760106 0.000000 5 O 3.230371 3.760382 4.471024 1.173108 0.000000 6 C 2.057761 2.871369 3.790172 4.115090 5.287029 7 O 3.230383 3.782387 4.512413 5.287035 6.458311 8 C 2.011655 2.771088 3.656578 2.871214 3.782117 9 O 3.186793 3.656544 4.326221 3.789974 4.512040 10 P 2.512104 3.201984 4.064555 3.299521 4.173908 11 P 2.512040 4.521119 5.694156 3.225684 4.083856 12 Cl 4.078791 5.936483 7.067154 3.951660 4.373702 13 Cl 4.032785 5.812528 6.897061 4.109231 4.596651 14 Cl 4.122238 5.994849 7.125747 5.378491 6.304644 15 Cl 4.079772 5.172023 6.060490 5.151215 6.020940 16 Cl 4.121870 4.650210 5.326118 3.719310 4.005303 17 Cl 4.032306 3.574266 3.847472 4.923772 5.714312 6 7 8 9 10 6 C 0.000000 7 O 1.173110 0.000000 8 C 2.854040 3.760430 0.000000 9 O 3.760163 4.471108 1.175671 0.000000 10 P 3.225827 4.084021 4.521149 5.694181 0.000000 11 P 3.299465 4.173768 3.202234 4.064923 3.679238 12 Cl 5.152082 6.022371 5.170615 6.058993 4.086990 13 Cl 4.922344 5.712093 3.574363 3.847361 5.758900 14 Cl 3.720260 4.006375 4.653194 5.330134 4.838975 15 Cl 3.954919 4.377785 5.937891 7.068736 2.239805 16 Cl 5.378626 6.304937 5.994214 7.124991 2.236156 17 Cl 4.106745 4.593480 5.811762 6.896199 2.239879 11 12 13 14 15 11 P 0.000000 12 Cl 2.239839 0.000000 13 Cl 2.239847 3.403729 0.000000 14 Cl 2.236178 3.433331 3.413038 0.000000 15 Cl 4.086597 4.074118 6.310348 4.231998 0.000000 16 Cl 4.841322 4.235264 6.638184 6.304035 3.433254 17 Cl 5.757933 6.310893 7.803735 6.633848 3.403585 16 17 16 Cl 0.000000 17 Cl 3.413222 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 0.000058 1.042169 -0.000130 2 6 0 -1.383530 2.500421 0.077517 3 8 0 -2.159515 3.382071 0.129803 4 6 0 0.097557 1.071820 2.055099 5 8 0 0.151398 1.131159 3.225467 6 6 0 -0.097356 1.071679 -2.055372 7 8 0 -0.151038 1.130829 -3.225759 8 6 0 1.383206 2.500810 -0.077731 9 8 0 2.158900 3.382724 -0.129961 10 15 0 -1.839278 -0.668586 0.028650 11 15 0 1.839512 -0.668368 -0.028738 12 17 0 1.608150 -2.490548 1.253062 13 17 0 3.836888 0.024317 0.711255 14 17 0 2.472601 -1.616274 -1.952579 15 17 0 -1.607218 -2.493614 -1.248905 16 17 0 -2.475337 -1.612057 1.953666 17 17 0 -3.835271 0.023503 -0.715717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316220 0.1748471 0.1495767 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 996.6158143616 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 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.577071942 A.U. after 18 cycles Convg = 0.5733D-09 -V/T = 2.2190 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 158 NOA= 61 NOB= 61 NVA= 97 NVB= 97 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=83780313. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.10D-14 1.85D-09 XBig12= 5.33D+02 1.06D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.10D-14 1.85D-09 XBig12= 1.24D+02 3.00D+00. 51 vectors produced by pass 2 Test12= 1.10D-14 1.85D-09 XBig12= 1.96D+00 2.23D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 1.80D-02 2.53D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 7.90D-05 2.10D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 1.39D-07 6.19D-05. 31 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 2.69D-10 3.69D-06. 5 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 3.95D-13 1.34D-07. 3 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 5.59D-16 6.08D-09. Inverted reduced A of dimension 345 with in-core refinement. Isotropic polarizability for W= 0.000000 231.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28270 -19.28270 -19.27747 -19.27746 -10.37013 Alpha occ. eigenvalues -- -10.37013 -10.36915 -10.36914 -2.52823 -1.55592 Alpha occ. eigenvalues -- -1.55553 -1.55323 -1.20004 -1.19934 -1.19425 Alpha occ. eigenvalues -- -1.19365 -0.90609 -0.90424 -0.85186 -0.85163 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60258 -0.59875 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50986 -0.50941 -0.50317 -0.50112 -0.49654 Alpha occ. eigenvalues -- -0.49414 -0.49193 -0.48892 -0.48684 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37982 -0.37950 -0.37612 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36011 -0.35820 -0.35707 -0.35562 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35127 -0.29474 -0.29374 Alpha occ. eigenvalues -- -0.29329 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13172 -0.12985 Alpha virt. eigenvalues -- -0.12587 -0.09879 -0.09818 -0.06680 -0.06491 Alpha virt. eigenvalues -- -0.05927 -0.04774 -0.03321 -0.03177 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01556 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17513 0.20348 0.21440 0.21962 0.24193 Alpha virt. eigenvalues -- 0.24425 0.27065 0.28818 0.29064 0.30728 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35757 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42701 0.45913 0.47470 0.47537 Alpha virt. eigenvalues -- 0.47954 0.49208 0.51456 0.52552 0.52707 Alpha virt. eigenvalues -- 0.56708 0.57114 0.57417 0.62459 0.62881 Alpha virt. eigenvalues -- 0.63731 0.63921 0.64763 0.65391 0.65604 Alpha virt. eigenvalues -- 0.66646 0.67118 0.67697 0.68675 0.69285 Alpha virt. eigenvalues -- 0.70516 0.71565 0.71662 0.72333 0.72472 Alpha virt. eigenvalues -- 0.73333 0.75738 0.76856 0.77032 0.78512 Alpha virt. eigenvalues -- 0.79532 0.79791 0.79952 0.82038 0.82681 Alpha virt. eigenvalues -- 0.83240 0.86248 0.89190 0.89950 0.91646 Alpha virt. eigenvalues -- 0.93952 1.19156 1.19828 1.23419 1.63285 Alpha virt. eigenvalues -- 1.74867 1.76748 1.77347 5.93348 6.26399 Alpha virt. eigenvalues -- 6.32626 6.39272 6.84726 7.80033 12.49307 Alpha virt. eigenvalues -- 15.33217 17.56844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167332 -0.017923 0.007013 -0.033395 0.009020 -0.033345 2 C -0.017923 5.433609 0.585598 -0.010901 -0.000203 -0.010006 3 O 0.007013 0.585598 7.494518 -0.000423 0.000048 -0.000032 4 C -0.033395 -0.010901 -0.000423 5.385395 0.593924 -0.009485 5 O 0.009020 -0.000203 0.000048 0.593924 7.481979 0.000014 6 C -0.033345 -0.010006 -0.000032 -0.009485 0.000014 5.385329 7 O 0.009026 0.000009 0.000035 0.000014 0.000000 0.593910 8 C -0.018038 -0.018612 -0.000443 -0.010030 0.000008 -0.010902 9 O 0.007010 -0.000443 0.000067 -0.000032 0.000035 -0.000423 10 P -0.015724 0.001697 -0.001250 0.009827 -0.001105 0.007021 11 P -0.015804 -0.007432 0.000025 0.007019 -0.001125 0.009830 12 Cl -0.044345 0.000128 0.000000 -0.000871 0.000095 -0.000044 13 Cl -0.042557 0.000172 0.000000 -0.001104 0.000068 -0.000228 14 Cl -0.041233 0.000114 0.000000 -0.000043 0.000000 -0.000943 15 Cl -0.044317 0.000087 0.000000 -0.000044 0.000000 -0.000861 16 Cl -0.041251 0.000247 0.000003 -0.000952 0.000161 -0.000043 17 Cl -0.042578 -0.000306 0.000047 -0.000227 0.000001 -0.001108 7 8 9 10 11 12 1 Mo 0.009026 -0.018038 0.007010 -0.015724 -0.015804 -0.044345 2 C 0.000009 -0.018612 -0.000443 0.001697 -0.007432 0.000128 3 O 0.000035 -0.000443 0.000067 -0.001250 0.000025 0.000000 4 C 0.000014 -0.010030 -0.000032 0.009827 0.007019 -0.000871 5 O 0.000000 0.000008 0.000035 -0.001105 -0.001125 0.000095 6 C 0.593910 -0.010902 -0.000423 0.007021 0.009830 -0.000044 7 O 7.482008 -0.000204 0.000048 -0.001124 -0.001106 0.000000 8 C -0.000204 5.433761 0.585602 -0.007429 0.001725 0.000088 9 O 0.000048 0.585602 7.494520 0.000025 -0.001250 0.000000 10 P -0.001124 -0.007429 0.000025 4.220349 0.001820 -0.001860 11 P -0.001106 0.001725 -0.001250 0.001820 4.220431 0.154975 12 Cl 0.000000 0.000088 0.000000 -0.001860 0.154975 7.080533 13 Cl 0.000001 -0.000302 0.000047 0.000061 0.156403 -0.034076 14 Cl 0.000161 0.000246 0.000003 -0.000311 0.159405 -0.032094 15 Cl 0.000094 0.000127 0.000000 0.155001 -0.001863 -0.000046 16 Cl 0.000000 0.000114 0.000000 0.159398 -0.000307 0.000036 17 Cl 0.000069 0.000173 0.000000 0.156374 0.000061 0.000000 13 14 15 16 17 1 Mo -0.042557 -0.041233 -0.044317 -0.041251 -0.042578 2 C 0.000172 0.000114 0.000087 0.000247 -0.000306 3 O 0.000000 0.000000 0.000000 0.000003 0.000047 4 C -0.001104 -0.000043 -0.000044 -0.000952 -0.000227 5 O 0.000068 0.000000 0.000000 0.000161 0.000001 6 C -0.000228 -0.000943 -0.000861 -0.000043 -0.001108 7 O 0.000001 0.000161 0.000094 0.000000 0.000069 8 C -0.000302 0.000246 0.000127 0.000114 0.000173 9 O 0.000047 0.000003 0.000000 0.000000 0.000000 10 P 0.000061 -0.000311 0.155001 0.159398 0.156374 11 P 0.156403 0.159405 -0.001863 -0.000307 0.000061 12 Cl -0.034076 -0.032094 -0.000046 0.000036 0.000000 13 Cl 7.077847 -0.034023 0.000000 0.000000 0.000000 14 Cl -0.034023 7.063945 0.000036 0.000000 0.000000 15 Cl 0.000000 0.000036 7.080441 -0.032103 -0.034088 16 Cl 0.000000 0.000000 -0.032103 7.063973 -0.034002 17 Cl 0.000000 0.000000 -0.034088 -0.034002 7.077943 Mulliken atomic charges: 1 1 Mo 0.191111 2 C 0.044166 3 O -0.085205 4 C 0.071328 5 O -0.082922 6 C 0.071317 7 O -0.082942 8 C 0.044115 9 O -0.085208 10 P 0.317231 11 P 0.317192 12 Cl -0.122518 13 Cl -0.122308 14 Cl -0.115262 15 Cl -0.122463 16 Cl -0.115273 17 Cl -0.122358 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191111 2 C 0.044166 3 O -0.085205 4 C 0.071328 5 O -0.082922 6 C 0.071317 7 O -0.082942 8 C 0.044115 9 O -0.085208 10 P 0.317231 11 P 0.317192 12 Cl -0.122518 13 Cl -0.122308 14 Cl -0.115262 15 Cl -0.122463 16 Cl -0.115273 17 Cl -0.122358 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.475218 2 C 1.240876 3 O -0.834324 4 C 1.141119 5 O -0.735869 6 C 1.141211 7 O -0.735941 8 C 1.240875 9 O -0.834329 10 P 1.761525 11 P 1.761608 12 Cl -0.435107 13 Cl -0.451745 14 Cl -0.448944 15 Cl -0.435081 16 Cl -0.448942 17 Cl -0.451714 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.475218 2 C 1.240876 3 O -0.834324 4 C 1.141119 5 O -0.735869 6 C 1.141211 7 O -0.735941 8 C 1.240875 9 O -0.834329 10 P 1.761525 11 P 1.761608 12 Cl -0.435107 13 Cl -0.451745 14 Cl -0.448944 15 Cl -0.435081 16 Cl -0.448942 17 Cl -0.451714 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4657.2806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.3100 Z= -0.0007 Tot= 1.3100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0794 YY= -173.3871 ZZ= -173.1408 XY= 0.0011 XZ= -0.5396 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5436 YY= 1.1486 ZZ= 1.3950 XY= 0.0011 XZ= -0.5396 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0139 YYY= 4.3796 ZZZ= -0.0031 XYY= -0.0069 XXY= -0.5742 XXZ= 0.0028 XZZ= 0.0020 YZZ= 4.9564 YYZ= -0.0019 XYZ= 0.2331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.2444 YYYY= -3090.8809 ZZZZ= -2111.4595 XXXY= 0.0219 XXXZ= 1.1810 YYYX= -0.0317 YYYZ= 0.0229 ZZZX= -9.3032 ZZZY= -0.0042 XXYY= -1340.7930 XXZZ= -1087.1554 YYZZ= -815.2739 XXYZ= 0.0015 YYXZ= 1.9480 ZZXY= 0.0054 N-N= 9.966158143616D+02 E-N=-3.396142116169D+03 KE= 5.115410485099D+02 Exact polarizability: 250.258 0.002 231.723 0.841 0.007 212.637 Approx polarizability: 461.390 -0.001 471.912 3.371 0.023 493.252 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3241 LenP2D= 16591. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -1.8041 -0.0003 0.0006 0.0007 1.0214 1.4834 Low frequencies --- 10.7702 17.6191 42.0419 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 -- 10.7534 17.6191 42.0419 Red. masses -- 29.7742 32.3073 19.3431 Frc consts -- 0.0020 0.0059 0.0201 IR Inten -- 0.0264 0.0074 0.0048 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.06 0.00 0.02 0.00 0.00 -0.03 0.00 2 6 -0.02 -0.03 0.15 0.00 0.02 -0.08 0.02 -0.02 0.22 3 8 -0.04 -0.05 0.21 0.00 0.02 -0.12 0.04 -0.02 0.41 4 6 0.01 -0.12 0.06 -0.11 0.03 0.01 0.21 -0.06 -0.01 5 8 0.01 -0.19 0.07 -0.17 0.03 0.01 0.34 -0.09 -0.01 6 6 0.00 0.12 0.06 0.11 0.03 0.00 -0.21 -0.06 0.01 7 8 0.01 0.19 0.07 0.17 0.03 -0.01 -0.34 -0.09 0.01 8 6 -0.02 0.03 0.15 0.00 0.02 0.08 -0.02 -0.02 -0.22 9 8 -0.04 0.05 0.21 0.00 0.02 0.13 -0.04 -0.02 -0.41 10 15 0.01 -0.01 -0.04 0.02 0.00 -0.07 -0.03 0.00 -0.02 11 15 0.01 0.01 -0.04 -0.02 0.00 0.07 0.03 0.00 0.02 12 17 0.15 0.15 0.18 0.05 0.20 0.36 0.02 0.09 0.14 13 17 0.13 0.05 -0.39 0.09 0.04 -0.25 -0.04 0.13 0.08 14 17 -0.27 -0.19 -0.03 -0.25 -0.32 0.15 0.16 -0.11 0.12 15 17 0.15 -0.15 0.18 -0.05 0.20 -0.36 -0.02 0.09 -0.14 16 17 -0.27 0.20 -0.03 0.24 -0.32 -0.15 -0.16 -0.11 -0.12 17 17 0.13 -0.05 -0.40 -0.09 0.04 0.25 0.04 0.13 -0.08 4 5 6 A A A Frequencies -- 44.4292 56.2257 66.6594 Red. masses -- 28.2389 22.6562 17.5899 Frc consts -- 0.0328 0.0422 0.0461 IR Inten -- 0.1031 0.8287 0.2243 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.11 0.00 -0.01 0.00 0.12 -0.03 0.00 -0.04 2 6 0.04 -0.07 -0.10 0.07 0.08 -0.06 0.16 0.18 0.01 3 8 0.08 -0.03 -0.18 0.13 0.15 -0.20 0.33 0.32 0.04 4 6 -0.11 -0.17 0.01 -0.07 0.21 0.12 -0.15 -0.11 -0.03 5 8 -0.17 -0.24 0.01 -0.15 0.37 0.12 -0.31 -0.20 -0.02 6 6 0.11 -0.17 -0.01 -0.07 -0.21 0.12 -0.15 0.11 -0.03 7 8 0.17 -0.24 -0.01 -0.15 -0.37 0.12 -0.31 0.20 -0.02 8 6 -0.04 -0.07 0.10 0.07 -0.08 -0.06 0.16 -0.18 0.01 9 8 -0.08 -0.03 0.18 0.13 -0.14 -0.20 0.33 -0.32 0.04 10 15 -0.12 0.01 0.00 -0.02 0.01 0.08 -0.04 0.02 -0.02 11 15 0.12 0.01 0.00 -0.02 -0.01 0.08 -0.04 -0.02 -0.02 12 17 0.41 -0.02 0.01 0.19 -0.14 -0.06 0.09 0.01 0.05 13 17 0.07 0.27 -0.08 0.05 -0.02 -0.09 -0.11 0.15 0.01 14 17 0.19 0.09 -0.02 -0.20 0.19 -0.08 0.08 -0.03 0.02 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 -- 78.3273 80.8607 86.2058 Red. masses -- 17.1878 19.5460 16.0800 Frc consts -- 0.0621 0.0753 0.0704 IR Inten -- 0.2442 0.4679 0.0202 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.04 0.00 -0.06 0.00 0.01 0.00 0.01 0.00 2 6 -0.05 -0.10 0.05 0.01 0.07 -0.01 0.00 0.01 0.18 3 8 -0.13 -0.18 0.13 0.06 0.12 -0.05 0.00 -0.01 0.47 4 6 -0.03 0.21 0.00 0.20 -0.02 0.00 -0.18 -0.05 0.01 5 8 -0.07 0.57 -0.02 0.57 -0.06 -0.01 -0.42 -0.14 0.02 6 6 0.03 0.21 0.00 0.20 0.02 0.00 0.18 -0.05 -0.01 7 8 0.07 0.57 0.02 0.58 0.06 -0.01 0.42 -0.13 -0.02 8 6 0.05 -0.10 -0.05 0.01 -0.07 -0.01 0.00 0.01 -0.18 9 8 0.13 -0.18 -0.13 0.06 -0.12 -0.05 0.00 -0.01 -0.47 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 0.15 -0.09 0.01 0.09 -0.07 0.00 0.00 -0.01 -0.01 13 17 0.00 0.02 0.01 -0.19 0.17 0.01 0.02 -0.02 0.00 14 17 0.04 -0.03 0.02 -0.08 0.01 0.00 -0.09 0.08 -0.02 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 -- 92.6280 97.6354 97.9295 Red. masses -- 17.0863 27.5453 17.4369 Frc consts -- 0.0864 0.1547 0.0985 IR Inten -- 0.4119 0.0651 0.2575 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 0.25 0.24 0.10 0.46 0.39 0.04 4 6 -0.01 0.16 -0.05 0.06 0.05 -0.01 -0.02 0.04 0.00 5 8 0.01 0.43 -0.06 0.16 0.12 -0.01 -0.06 0.14 0.00 6 6 -0.01 -0.16 -0.05 0.05 -0.05 -0.01 0.02 0.04 0.00 7 8 0.01 -0.43 -0.06 0.16 -0.12 -0.01 0.06 0.14 0.00 8 6 0.01 -0.01 0.16 0.07 -0.09 0.04 -0.18 0.14 -0.02 9 8 0.03 -0.01 0.47 0.24 -0.23 0.10 -0.47 0.40 -0.04 10 15 -0.02 0.03 -0.06 0.01 -0.19 -0.02 0.03 -0.07 0.01 11 15 -0.02 -0.03 -0.06 0.01 0.19 -0.02 -0.03 -0.07 -0.01 12 17 0.01 -0.03 -0.06 -0.28 0.31 0.09 0.03 -0.12 -0.06 13 17 -0.06 0.07 -0.05 0.08 0.02 -0.05 -0.08 0.03 0.01 14 17 0.08 -0.10 0.00 -0.04 0.28 -0.07 0.00 -0.13 0.02 15 17 0.01 0.03 -0.06 -0.29 -0.32 0.09 -0.03 -0.12 0.06 16 17 0.08 0.10 0.00 -0.03 -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 -- 99.0342 104.8172 121.4476 Red. masses -- 31.4191 30.4245 29.3521 Frc consts -- 0.1816 0.1969 0.2551 IR Inten -- 0.0058 0.0089 0.5495 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.21 2 6 0.01 -0.01 0.03 -0.07 -0.05 -0.01 0.00 0.02 0.04 3 8 0.02 0.00 0.02 -0.21 -0.16 -0.05 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 8 -0.25 0.11 0.01 -0.15 -0.07 0.01 0.01 0.05 0.25 6 6 0.08 0.04 0.00 0.05 -0.01 0.00 0.00 -0.02 0.25 7 8 0.25 0.10 -0.01 0.15 -0.07 -0.01 0.01 -0.05 0.25 8 6 -0.01 -0.01 -0.02 0.07 -0.05 0.01 0.00 -0.02 0.04 9 8 -0.02 0.00 -0.02 0.21 -0.16 0.04 0.00 -0.04 -0.28 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 -0.24 0.14 -0.09 -0.15 -0.05 -0.16 -0.24 -0.04 -0.18 13 17 0.17 -0.07 -0.24 -0.35 0.38 -0.06 0.01 0.18 -0.25 14 17 0.42 -0.14 -0.02 -0.03 -0.18 0.00 0.23 -0.14 0.09 15 17 0.23 0.14 0.10 0.15 -0.05 0.16 -0.24 0.04 -0.18 16 17 -0.43 -0.15 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 -- 139.1480 143.5426 165.4414 Red. masses -- 33.0957 34.7025 33.3621 Frc consts -- 0.3776 0.4213 0.5380 IR Inten -- 0.7360 1.3071 0.0004 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.29 0.00 0.26 0.00 0.00 0.00 -0.01 0.00 2 6 -0.10 0.20 0.01 0.17 -0.09 0.00 0.00 -0.01 -0.04 3 8 -0.27 0.05 0.03 0.07 -0.18 -0.01 0.01 -0.01 0.05 4 6 0.00 0.10 0.00 0.10 0.00 0.01 -0.01 0.00 0.00 5 8 0.01 -0.19 0.02 -0.15 0.00 0.02 0.14 -0.01 0.00 6 6 0.00 0.10 0.00 0.10 0.00 0.01 0.01 0.00 0.00 7 8 -0.01 -0.19 -0.02 -0.15 0.00 0.02 -0.14 -0.01 0.00 8 6 0.10 0.20 -0.01 0.17 0.09 0.00 0.00 -0.01 0.04 9 8 0.27 0.05 -0.03 0.07 0.18 -0.01 -0.01 -0.01 -0.05 10 15 -0.08 0.08 -0.01 0.10 -0.11 -0.01 0.02 0.00 -0.31 11 15 0.08 0.08 0.01 0.10 0.11 -0.01 -0.02 0.00 0.31 12 17 0.22 -0.13 -0.26 -0.12 0.03 -0.19 -0.20 -0.29 -0.07 13 17 0.12 -0.08 0.09 -0.05 0.33 0.21 0.17 0.15 -0.28 14 17 0.01 -0.30 0.17 -0.34 -0.13 -0.02 0.00 0.16 0.31 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 -- 169.8598 175.7389 177.4557 Red. masses -- 30.9317 30.2002 32.8761 Frc consts -- 0.5258 0.5495 0.6100 IR Inten -- 0.0662 0.7037 0.0018 Atom AN X Y Z X Y Z X Y Z 1 42 0.22 0.00 0.01 -0.02 0.00 0.13 0.00 -0.18 0.00 2 6 0.20 -0.06 0.01 -0.02 0.00 0.11 0.03 -0.18 -0.01 3 8 -0.06 -0.29 -0.01 -0.01 0.03 -0.17 0.14 -0.09 0.00 4 6 0.11 0.00 0.03 -0.01 -0.02 0.19 0.00 -0.09 0.00 5 8 -0.14 0.02 0.04 0.01 0.13 0.18 0.00 0.11 -0.01 6 6 0.11 0.00 0.03 -0.01 0.02 0.19 0.00 -0.09 0.00 7 8 -0.14 -0.02 0.04 0.01 -0.13 0.18 0.00 0.11 0.01 8 6 0.20 0.06 0.01 -0.02 0.00 0.11 -0.03 -0.18 0.01 9 8 -0.06 0.29 -0.01 -0.01 -0.03 -0.17 -0.14 -0.09 0.00 10 15 -0.11 0.23 -0.02 0.00 -0.01 -0.29 -0.24 0.17 -0.01 11 15 -0.11 -0.23 -0.02 0.00 0.01 -0.29 0.24 0.17 0.01 12 17 -0.10 -0.06 0.29 0.14 0.27 0.02 -0.12 0.13 -0.24 13 17 -0.23 0.06 -0.13 -0.16 -0.13 0.20 0.26 0.19 0.22 14 17 0.10 0.19 -0.18 0.05 -0.17 -0.27 -0.23 -0.13 0.01 15 17 -0.10 0.07 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 -- 234.9529 235.5107 378.0515 Red. masses -- 34.3044 34.1340 13.5563 Frc consts -- 1.1157 1.1155 1.1415 IR Inten -- 12.8165 28.8375 11.5272 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.16 0.00 0.17 0.00 -0.01 0.00 0.00 -0.06 2 6 0.00 0.11 0.00 0.12 -0.02 -0.01 -0.02 0.00 -0.31 3 8 -0.09 0.04 0.01 0.02 -0.12 0.00 0.01 0.00 0.15 4 6 0.00 0.08 0.00 0.09 0.00 0.00 0.01 0.51 0.18 5 8 0.00 -0.05 0.01 -0.05 0.00 0.01 0.01 -0.20 0.22 6 6 0.00 0.08 0.00 0.09 0.00 0.00 0.01 -0.51 0.17 7 8 0.00 -0.05 -0.01 -0.05 0.00 0.01 0.01 0.20 0.22 8 6 0.00 0.11 0.00 0.12 0.02 -0.01 -0.02 0.00 -0.31 9 8 0.09 0.04 -0.01 0.02 0.12 0.00 0.01 0.00 0.14 10 15 -0.24 -0.23 -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 -0.15 -0.24 0.23 0.16 0.18 -0.19 0.00 0.03 -0.02 13 17 0.17 0.22 0.10 -0.24 -0.22 -0.13 -0.02 -0.01 -0.01 14 17 0.00 -0.06 -0.34 0.02 0.07 0.33 0.02 -0.03 -0.05 15 17 0.16 -0.24 -0.24 0.16 -0.18 -0.18 0.00 -0.03 -0.02 16 17 0.00 -0.06 0.35 0.02 -0.07 0.32 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 -- 378.8554 396.0036 396.2662 Red. masses -- 13.8984 29.7851 21.9334 Frc consts -- 1.1753 2.7520 2.0292 IR Inten -- 0.0066 13.7817 8.3874 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.07 0.00 -0.06 0.00 0.00 0.19 2 6 0.01 0.00 0.28 0.17 0.01 -0.05 0.03 0.02 0.11 3 8 -0.01 0.01 -0.13 0.03 -0.12 0.01 -0.01 -0.01 -0.04 4 6 0.56 0.00 -0.05 -0.03 -0.10 0.11 -0.02 0.27 -0.35 5 8 -0.23 0.00 -0.02 0.02 0.04 0.11 -0.01 -0.12 -0.34 6 6 -0.56 0.00 0.05 -0.03 0.10 0.12 -0.02 -0.27 -0.35 7 8 0.23 0.00 0.02 0.02 -0.04 0.11 -0.01 0.12 -0.34 8 6 -0.01 0.00 -0.28 0.17 -0.01 -0.05 0.03 -0.02 0.11 9 8 0.01 0.01 0.13 0.03 0.12 0.01 -0.01 0.01 -0.04 10 15 0.00 -0.01 0.12 -0.11 0.49 -0.06 0.03 0.12 0.26 11 15 0.00 -0.01 -0.12 -0.11 -0.49 -0.06 0.03 -0.12 0.26 12 17 0.00 -0.05 0.04 0.02 0.25 -0.15 0.01 0.16 -0.11 13 17 0.04 0.01 0.01 0.17 0.07 0.06 -0.06 -0.01 -0.03 14 17 -0.03 0.05 0.09 -0.05 0.10 0.15 0.03 -0.05 -0.10 15 17 0.00 -0.05 -0.04 0.02 -0.25 -0.15 0.01 -0.16 -0.11 16 17 0.03 0.05 -0.09 -0.05 -0.10 0.15 0.03 0.05 -0.10 17 17 -0.04 0.01 -0.01 0.17 -0.07 0.06 -0.06 0.01 -0.03 28 29 30 A A A Frequencies -- 404.9499 407.8575 410.3323 Red. masses -- 14.6476 22.3716 26.5663 Frc consts -- 1.4152 2.1926 2.6354 IR Inten -- 1.9268 273.6704 8.4021 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 -0.09 -0.01 -0.13 0.19 0.00 4 6 0.10 0.05 0.45 -0.06 -0.05 0.04 0.00 -0.05 0.16 5 8 -0.01 0.00 0.49 0.02 0.02 0.03 0.01 0.02 0.16 6 6 -0.10 0.05 -0.45 -0.06 0.05 0.04 0.00 -0.05 -0.16 7 8 0.01 0.00 -0.49 0.02 -0.02 0.03 -0.01 0.02 -0.16 8 6 -0.10 -0.07 -0.04 -0.10 0.41 -0.01 0.22 0.11 -0.02 9 8 -0.07 -0.09 0.03 0.28 0.10 -0.01 0.12 0.19 0.00 10 15 -0.04 0.06 -0.07 0.37 0.08 0.00 0.45 -0.13 0.01 11 15 0.04 0.06 0.07 0.36 -0.08 0.00 -0.45 -0.13 -0.01 12 17 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.06 -0.03 13 17 -0.04 -0.02 -0.02 -0.23 -0.06 -0.08 0.29 0.09 0.10 14 17 0.01 -0.02 -0.03 -0.05 0.06 0.10 0.04 -0.03 -0.06 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 -- 418.9473 424.7108 431.7553 Red. masses -- 25.8085 17.6583 25.1727 Frc consts -- 2.6689 1.8767 2.7647 IR Inten -- 1.7200 76.8571 241.2846 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.08 0.00 -0.04 0.00 -0.13 0.00 2 6 0.00 0.00 -0.20 -0.08 0.45 -0.01 -0.26 0.14 0.04 3 8 0.01 -0.01 0.09 -0.35 0.24 0.02 -0.18 0.23 0.00 4 6 -0.27 -0.01 0.14 0.09 -0.08 0.04 0.02 -0.19 0.01 5 8 0.10 0.01 0.13 -0.03 0.03 0.05 -0.01 0.07 -0.01 6 6 0.27 -0.01 -0.14 0.09 0.08 0.04 -0.02 -0.19 -0.01 7 8 -0.10 0.01 -0.13 -0.03 -0.03 0.05 0.01 0.07 0.01 8 6 0.00 0.00 0.20 -0.08 -0.45 -0.01 0.26 0.15 -0.04 9 8 -0.01 -0.01 -0.09 -0.35 -0.24 0.02 0.18 0.24 0.00 10 15 -0.02 0.05 0.48 0.24 0.08 0.02 -0.01 0.43 -0.04 11 15 0.02 0.05 -0.48 0.24 -0.08 0.02 0.01 0.43 0.04 12 17 -0.01 -0.15 0.12 -0.01 0.05 -0.03 -0.02 -0.20 0.12 13 17 0.07 0.02 0.04 -0.11 -0.03 -0.04 -0.05 -0.04 -0.02 14 17 -0.07 0.09 0.21 -0.03 0.03 0.06 0.04 -0.08 -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 -0.05 -0.11 0.03 -0.04 0.05 -0.04 0.02 34 35 36 A A A Frequencies -- 436.8074 458.7823 465.3947 Red. masses -- 22.5561 19.9605 14.0118 Frc consts -- 2.5357 2.4753 1.7881 IR Inten -- 152.7291 45.8109 37.9700 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.13 0.00 0.09 0.00 -0.09 0.00 0.01 2 6 0.04 -0.03 -0.08 0.31 -0.20 -0.02 0.51 0.26 -0.02 3 8 0.03 -0.05 0.01 0.25 -0.31 -0.01 -0.05 -0.24 0.00 4 6 -0.03 -0.42 0.20 0.00 0.15 -0.12 -0.28 0.02 0.00 5 8 0.02 0.14 0.18 -0.01 -0.06 -0.13 0.10 -0.01 -0.01 6 6 -0.03 0.41 0.20 0.00 0.15 0.12 -0.28 -0.02 0.00 7 8 0.02 -0.14 0.18 0.01 -0.06 0.13 0.10 0.01 -0.01 8 6 0.04 0.03 -0.08 -0.31 -0.20 0.02 0.51 -0.26 -0.02 9 8 0.03 0.05 0.01 -0.25 -0.31 0.01 -0.05 0.24 0.00 10 15 -0.04 -0.04 0.39 0.24 0.22 0.00 0.09 -0.08 -0.02 11 15 -0.04 0.04 0.39 -0.24 0.22 0.00 0.09 0.08 -0.02 12 17 0.01 0.08 -0.08 0.01 -0.10 0.06 -0.01 -0.02 0.01 13 17 -0.04 -0.02 -0.03 0.10 0.01 0.03 -0.03 -0.02 -0.01 14 17 0.06 -0.09 -0.18 0.04 -0.06 -0.09 -0.01 0.00 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 -- 514.1422 529.7905 563.7530 Red. masses -- 12.3710 12.3841 14.5707 Frc consts -- 1.9267 2.0480 2.7284 IR Inten -- 0.0189 0.2964 82.0293 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.16 2 6 0.08 0.02 0.59 -0.40 -0.35 0.07 0.05 0.00 0.61 3 8 -0.02 -0.01 -0.19 0.11 0.11 -0.02 -0.01 0.00 -0.18 4 6 -0.32 -0.04 0.02 -0.04 0.41 -0.02 0.03 0.25 0.07 5 8 0.09 0.01 -0.01 0.01 -0.13 0.01 0.00 -0.06 0.09 6 6 0.32 -0.04 -0.02 0.04 0.41 0.02 0.03 -0.25 0.07 7 8 -0.09 0.01 0.01 -0.01 -0.13 -0.01 0.00 0.06 0.09 8 6 -0.08 0.02 -0.59 0.40 -0.35 -0.07 0.05 0.00 0.61 9 8 0.02 -0.01 0.19 -0.11 0.11 0.02 -0.01 0.00 -0.18 10 15 0.00 0.00 0.02 -0.02 0.01 0.01 0.00 0.00 0.05 11 15 0.00 0.00 -0.02 0.02 0.01 -0.01 0.00 0.00 0.05 12 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 14 17 -0.01 0.01 0.01 0.00 0.00 0.00 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 -- 580.0568 597.6188 1945.3345 Red. masses -- 14.4268 14.5887 13.3562 Frc consts -- 2.8600 3.0698 29.7797 IR Inten -- 92.7385 105.3145 763.0406 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 0.01 0.00 0.16 0.00 0.00 0.00 0.00 2 6 0.17 0.06 -0.04 -0.27 -0.33 0.01 -0.37 0.43 0.03 3 8 0.01 -0.09 0.01 0.14 0.02 -0.01 0.27 -0.31 -0.02 4 6 0.64 -0.02 -0.03 0.01 -0.51 0.02 0.00 0.00 -0.08 5 8 -0.19 0.00 0.01 0.00 0.15 -0.01 0.00 0.00 0.06 6 6 0.64 0.02 -0.03 -0.01 -0.51 -0.02 0.00 0.00 -0.08 7 8 -0.19 0.00 0.01 0.00 0.15 0.01 0.00 0.00 0.06 8 6 0.17 -0.06 -0.04 0.27 -0.33 -0.01 -0.37 -0.43 0.03 9 8 0.01 0.09 0.01 -0.14 0.02 0.01 0.27 0.31 -0.02 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 -- 1948.6806 1958.3834 2023.3311 Red. masses -- 13.4083 13.3437 13.2994 Frc consts -- 29.9989 30.1525 32.0786 IR Inten -- 1498.2444 632.6126 597.9830 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.06 0.00 -0.31 0.36 0.02 0.22 -0.25 -0.01 3 8 0.04 -0.05 0.00 0.22 -0.25 -0.02 -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 8 -0.02 -0.02 -0.41 0.01 0.01 0.23 0.02 0.02 0.33 6 6 0.03 -0.03 0.56 0.02 -0.02 0.32 0.02 -0.02 0.48 7 8 -0.02 0.02 -0.41 -0.01 0.01 -0.23 -0.02 0.02 -0.33 8 6 -0.06 -0.06 0.00 0.31 0.36 -0.02 -0.22 -0.25 0.01 9 8 0.04 0.05 0.00 -0.22 -0.25 0.01 0.15 0.17 -0.01 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7791.75140******************** X 1.00000 0.00000 0.00022 Y 0.00000 1.00000 0.00000 Z -0.00022 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01112 0.00839 0.00718 Rotational constants (GHZ): 0.23162 0.17485 0.14958 Zero-point vibrational energy 111301.0 (Joules/Mol) 26.60157 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.47 25.35 60.49 63.92 80.90 (Kelvin) 95.91 112.70 116.34 124.03 133.27 140.48 140.90 142.49 150.81 174.74 200.20 206.53 238.03 244.39 252.85 255.32 338.04 338.85 543.93 545.09 569.76 570.14 582.63 586.82 590.38 602.77 611.06 621.20 628.47 660.08 669.60 739.74 762.25 811.11 834.57 859.84 2798.90 2803.71 2817.67 2911.12 Zero-point correction= 0.042392 (Hartree/Particle) Thermal correction to Energy= 0.066585 Thermal correction to Enthalpy= 0.067529 Thermal correction to Gibbs Free Energy= -0.017469 Sum of electronic and zero-point Energies= -623.534680 Sum of electronic and thermal Energies= -623.510487 Sum of electronic and thermal Enthalpies= -623.509543 Sum of electronic and thermal Free Energies= -623.594541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.783 74.643 178.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.227 Vibrational 40.005 68.682 99.264 Vibration 1 0.593 1.987 7.867 Vibration 2 0.593 1.986 6.886 Vibration 3 0.595 1.980 5.160 Vibration 4 0.595 1.980 5.051 Vibration 5 0.596 1.975 4.585 Vibration 6 0.598 1.970 4.250 Vibration 7 0.600 1.964 3.932 Vibration 8 0.600 1.962 3.870 Vibration 9 0.601 1.959 3.744 Vibration 10 0.602 1.954 3.604 Vibration 11 0.603 1.951 3.501 Vibration 12 0.603 1.951 3.495 Vibration 13 0.604 1.950 3.473 Vibration 14 0.605 1.945 3.363 Vibration 15 0.609 1.931 3.077 Vibration 16 0.615 1.914 2.816 Vibration 17 0.616 1.910 2.756 Vibration 18 0.624 1.885 2.487 Vibration 19 0.625 1.880 2.437 Vibration 20 0.628 1.872 2.373 Vibration 21 0.628 1.870 2.355 Vibration 22 0.655 1.787 1.841 Vibration 23 0.655 1.786 1.837 Vibration 24 0.748 1.517 1.047 Vibration 25 0.749 1.515 1.044 Vibration 26 0.763 1.479 0.977 Vibration 27 0.763 1.478 0.976 Vibration 28 0.770 1.459 0.945 Vibration 29 0.772 1.453 0.934 Vibration 30 0.775 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 1.074 0.485 Vibration 41 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.108472D+09 8.035319 18.502006 Total V=0 0.342281D+28 27.534383 63.400259 Vib (Bot) 0.234129D-07 -7.630545 -17.569980 Vib (Bot) 1 0.192684D+02 1.284846 2.958467 Vib (Bot) 2 0.117579D+02 1.070328 2.464522 Vib (Bot) 3 0.492056D+01 0.692015 1.593423 Vib (Bot) 4 0.465523D+01 0.667941 1.537992 Vib (Bot) 5 0.367431D+01 0.565176 1.301365 Vib (Bot) 6 0.309535D+01 0.490709 1.129900 Vib (Bot) 7 0.262994D+01 0.419946 0.966962 Vib (Bot) 8 0.254655D+01 0.405953 0.934741 Vib (Bot) 9 0.238659D+01 0.377778 0.869867 Vib (Bot) 10 0.221866D+01 0.346090 0.796902 Vib (Bot) 11 0.210293D+01 0.322825 0.743332 Vib (Bot) 12 0.209650D+01 0.321494 0.740268 Vib (Bot) 13 0.207268D+01 0.316531 0.728840 Vib (Bot) 14 0.195609D+01 0.291389 0.670949 Vib (Bot) 15 0.168211D+01 0.225855 0.520051 Vib (Bot) 16 0.146163D+01 0.164836 0.379549 Vib (Bot) 17 0.141518D+01 0.150813 0.347259 Vib (Bot) 18 0.121990D+01 0.086324 0.198769 Vib (Bot) 19 0.118648D+01 0.074261 0.170991 Vib (Bot) 20 0.114456D+01 0.058637 0.135016 Vib (Bot) 21 0.113282D+01 0.054162 0.124713 Vib (Bot) 22 0.836456D+00 -0.077557 -0.178581 Vib (Bot) 23 0.834267D+00 -0.078695 -0.181202 Vib (Bot) 24 0.478907D+00 -0.319749 -0.736249 Vib (Bot) 25 0.477623D+00 -0.320915 -0.738933 Vib (Bot) 26 0.451400D+00 -0.345438 -0.795401 Vib (Bot) 27 0.451015D+00 -0.345809 -0.796254 Vib (Bot) 28 0.438544D+00 -0.357987 -0.824296 Vib (Bot) 29 0.434479D+00 -0.362032 -0.833609 Vib (Bot) 30 0.431061D+00 -0.365461 -0.841506 Vib (Bot) 31 0.419457D+00 -0.377312 -0.868793 Vib (Bot) 32 0.411940D+00 -0.385166 -0.886878 Vib (Bot) 33 0.403006D+00 -0.394689 -0.908804 Vib (Bot) 34 0.396764D+00 -0.401467 -0.924413 Vib (Bot) 35 0.371111D+00 -0.430496 -0.991254 Vib (Bot) 36 0.363836D+00 -0.439095 -1.011053 Vib (Bot) 37 0.315631D+00 -0.500821 -1.153182 Vib (Bot) 38 0.301931D+00 -0.520092 -1.197557 Vib (Bot) 39 0.274684D+00 -0.561167 -1.292134 Vib (Bot) 40 0.262687D+00 -0.580561 -1.336791 Vib (Bot) 41 0.250470D+00 -0.601245 -1.384418 Vib (V=0) 0.738785D+12 11.868518 27.328272 Vib (V=0) 1 0.197749D+02 1.296114 2.984413 Vib (V=0) 2 0.122685D+02 1.088791 2.507034 Vib (V=0) 3 0.544590D+01 0.736070 1.694863 Vib (V=0) 4 0.518201D+01 0.714498 1.645193 Vib (V=0) 5 0.420817D+01 0.624094 1.437029 Vib (V=0) 6 0.363547D+01 0.560561 1.290739 Vib (V=0) 7 0.317705D+01 0.502024 1.155953 Vib (V=0) 8 0.309518D+01 0.490685 1.129845 Vib (V=0) 9 0.293841D+01 0.468112 1.077867 Vib (V=0) 10 0.277430D+01 0.443153 1.020399 Vib (V=0) 11 0.266156D+01 0.425136 0.978911 Vib (V=0) 12 0.265530D+01 0.424113 0.976556 Vib (V=0) 13 0.263213D+01 0.420308 0.967794 Vib (V=0) 14 0.251898D+01 0.401226 0.923856 Vib (V=0) 15 0.225485D+01 0.353118 0.813084 Vib (V=0) 16 0.204478D+01 0.310647 0.715291 Vib (V=0) 17 0.200091D+01 0.301229 0.693604 Vib (V=0) 18 0.181839D+01 0.259688 0.597953 Vib (V=0) 19 0.178753D+01 0.252254 0.580835 Vib (V=0) 20 0.174900D+01 0.242790 0.559045 Vib (V=0) 21 0.173826D+01 0.240115 0.552885 Vib (V=0) 22 0.147450D+01 0.168646 0.388322 Vib (V=0) 23 0.147263D+01 0.168092 0.387047 Vib (V=0) 24 0.119235D+01 0.076405 0.175928 Vib (V=0) 25 0.119147D+01 0.076081 0.175184 Vib (V=0) 26 0.117362D+01 0.069527 0.160092 Vib (V=0) 27 0.117336D+01 0.069432 0.159872 Vib (V=0) 28 0.116507D+01 0.066353 0.152783 Vib (V=0) 29 0.116240D+01 0.065355 0.150485 Vib (V=0) 30 0.116016D+01 0.064519 0.148559 Vib (V=0) 31 0.115264D+01 0.061695 0.142059 Vib (V=0) 32 0.114784D+01 0.059881 0.137880 Vib (V=0) 33 0.114219D+01 0.057740 0.132951 Vib (V=0) 34 0.113830D+01 0.056255 0.129532 Vib (V=0) 35 0.112267D+01 0.050254 0.115714 Vib (V=0) 36 0.111837D+01 0.048584 0.111869 Vib (V=0) 37 0.109129D+01 0.037940 0.087360 Vib (V=0) 38 0.108409D+01 0.035066 0.080742 Vib (V=0) 39 0.107048D+01 0.029580 0.068110 Vib (V=0) 40 0.106480D+01 0.027270 0.062792 Vib (V=0) 41 0.105923D+01 0.024989 0.057540 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.111511D+08 7.047318 16.227049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000040 -0.000010772 -0.000008922 2 6 0.000008412 -0.000009245 -0.000002116 3 8 -0.000009196 0.000010223 -0.000000319 4 6 0.000001322 0.000003420 -0.000013286 5 8 0.000000684 -0.000001463 0.000008965 6 6 0.000000846 -0.000001506 0.000016010 7 8 -0.000002373 0.000001374 -0.000009725 8 6 -0.000005403 -0.000001124 0.000002105 9 8 0.000007607 0.000004540 -0.000000261 10 15 0.000011815 0.000011153 -0.000009706 11 15 -0.000015258 -0.000003423 0.000014945 12 17 0.000007057 -0.000000725 -0.000003470 13 17 0.000002937 0.000002015 0.000003683 14 17 -0.000000483 0.000000285 -0.000002868 15 17 0.000000944 0.000001326 0.000002128 16 17 -0.000005127 -0.000004735 0.000002871 17 17 -0.000003823 -0.000001342 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016010 RMS 0.000006711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00014 0.00038 0.00142 0.00216 0.00267 Eigenvalues --- 0.00327 0.00425 0.00468 0.00540 0.00593 Eigenvalues --- 0.00659 0.01153 0.01238 0.01402 0.01678 Eigenvalues --- 0.02421 0.02647 0.03362 0.03466 0.03612 Eigenvalues --- 0.03871 0.06966 0.07021 0.07245 0.07249 Eigenvalues --- 0.08834 0.09332 0.11031 0.11698 0.11832 Eigenvalues --- 0.12439 0.13182 0.19635 0.20724 0.21033 Eigenvalues --- 0.21235 0.21530 0.23772 0.43410 0.45712 Eigenvalues --- 0.46780 1.95193 1.96482 1.97672 2.10357 Angle between quadratic step and forces= 85.49 degrees. Linear search not attempted -- first point. 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3,-0.00000287,0.00000382,0.00000134,0.00000003\\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 30 minutes 17.1 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 1 15:13:53 2011.