Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47242/Gau-20615.inp -scrdir=/home/scan-user-1/run/47242/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 20616. 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 26-Oct-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.204042.cx1b/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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 1.04219 -0.00001 P 1.83919 -0.6687 -0.02897 P -1.83915 -0.66873 0.02897 Cl -1.60775 -2.49229 -1.25074 Cl -2.47471 -1.61428 1.95322 Cl -3.83553 0.02391 -0.71368 Cl 2.47417 -1.61495 -1.95306 Cl 1.60806 -2.49179 1.25146 Cl 3.83581 0.02412 0.71286 C 0.09839 1.07214 2.05514 C -0.09838 1.07211 -2.05516 C -1.3833 2.50066 0.07827 C 1.38323 2.50073 -0.0783 O -2.15876 3.38274 0.13111 O -0.15316 1.13124 -3.22551 O 0.15316 1.1313 3.22548 O 2.15864 3.38285 -0.13113 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 -0.000001 1.042192 -0.000011 2 15 0 1.839185 -0.668698 -0.028966 3 15 0 -1.839149 -0.668732 0.028967 4 17 0 -1.607754 -2.492290 -1.250735 5 17 0 -2.474710 -1.614277 1.953216 6 17 0 -3.835529 0.023911 -0.713676 7 17 0 2.474173 -1.614950 -1.953056 8 17 0 1.608063 -2.491786 1.251459 9 17 0 3.835807 0.024124 0.712859 10 6 0 0.098389 1.072139 2.055139 11 6 0 -0.098378 1.072113 -2.055161 12 6 0 -1.383297 2.500664 0.078271 13 6 0 1.383229 2.500728 -0.078300 14 8 0 -2.158759 3.382742 0.131106 15 8 0 -0.153164 1.131243 -3.225505 16 8 0 0.153155 1.131304 3.225482 17 8 0 2.158643 3.382848 -0.131133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.512088 0.000000 3 P 2.512084 3.678790 0.000000 4 Cl 4.079429 4.086514 2.239764 0.000000 5 Cl 4.122634 4.840749 2.236231 3.433340 0.000000 6 Cl 4.032058 5.757683 2.239823 3.403334 3.412888 7 Cl 4.122660 2.236230 4.840299 4.233805 6.304792 8 Cl 4.079344 2.239767 4.086720 4.074611 4.234563 9 Cl 4.032130 2.239823 5.757854 6.310340 6.636676 10 C 2.057722 3.225582 3.300009 5.152172 3.721298 11 C 2.057721 3.300006 3.225587 3.953516 5.378730 12 C 2.011660 4.521144 3.202390 5.171676 4.651810 13 C 2.011661 3.202435 4.521140 5.937239 5.995333 14 O 3.186786 5.694150 4.065344 6.060453 5.328237 15 O 3.230356 4.174578 4.083386 4.375562 6.304491 16 O 3.230356 4.083398 4.174579 6.022271 4.007811 17 O 3.186786 4.065405 5.694144 7.067991 7.126270 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.635832 0.000000 8 Cl 6.310561 3.433352 0.000000 9 Cl 7.802846 3.412875 3.403342 0.000000 10 C 4.923498 5.378701 3.953047 4.107109 0.000000 11 C 4.106654 3.721391 5.152383 4.923213 4.115007 12 C 3.574203 5.995385 5.937100 5.811626 2.853784 13 C 5.811520 4.652276 5.171461 3.574163 2.871105 14 O 3.847981 7.126340 7.067830 6.895910 3.759722 15 O 4.592960 4.007942 6.022580 5.713870 5.286963 16 O 5.714270 6.304466 4.374963 4.593588 1.173117 17 O 6.895789 5.328879 6.060200 3.847886 3.789961 11 12 13 14 15 11 C 0.000000 12 C 2.871116 0.000000 13 C 2.853783 2.770953 0.000000 14 O 3.789979 1.175668 3.656156 0.000000 15 O 1.173117 3.781994 3.760438 4.512039 0.000000 16 O 5.286962 3.760421 3.781981 4.470915 6.458256 17 O 3.759724 3.656151 1.175667 4.325359 4.470941 16 17 16 O 0.000000 17 O 4.512017 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 -0.000001 1.042192 -0.000011 2 15 0 1.839185 -0.668698 -0.028966 3 15 0 -1.839149 -0.668732 0.028967 4 17 0 -1.607754 -2.492290 -1.250735 5 17 0 -2.474710 -1.614278 1.953216 6 17 0 -3.835529 0.023910 -0.713676 7 17 0 2.474173 -1.614950 -1.953056 8 17 0 1.608063 -2.491786 1.251459 9 17 0 3.835807 0.024125 0.712859 10 6 0 0.098389 1.072139 2.055139 11 6 0 -0.098378 1.072113 -2.055161 12 6 0 -1.383298 2.500664 0.078271 13 6 0 1.383228 2.500728 -0.078300 14 8 0 -2.158760 3.382742 0.131106 15 8 0 -0.153164 1.131243 -3.225505 16 8 0 0.153155 1.131304 3.225482 17 8 0 2.158642 3.382848 -0.131133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315979 0.1748550 0.1495708 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 996.6096340916 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) = -623.577071826 A.U. after 18 cycles Convg = 0.5676D-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= 5.32D+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= 7.88D-05 2.10D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 1.39D-07 6.17D-05. 27 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 2.69D-10 3.68D-06. 7 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 4.13D-13 1.41D-07. 3 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 5.97D-16 5.06D-09. Inverted reduced A of dimension 343 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 -19.27748 -19.27747 -10.37014 Alpha occ. eigenvalues -- -10.37013 -10.36916 -10.36915 -2.52824 -1.55593 Alpha occ. eigenvalues -- -1.55554 -1.55324 -1.20004 -1.19933 -1.19426 Alpha occ. eigenvalues -- -1.19366 -0.90610 -0.90425 -0.85185 -0.85162 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67656 -0.66747 -0.62027 Alpha occ. eigenvalues -- -0.60259 -0.59876 -0.59655 -0.51890 -0.51130 Alpha occ. eigenvalues -- -0.50987 -0.50942 -0.50317 -0.50113 -0.49654 Alpha occ. eigenvalues -- -0.49415 -0.49192 -0.48893 -0.48685 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43805 -0.37983 -0.37950 -0.37612 -0.37534 Alpha occ. eigenvalues -- -0.36162 -0.36010 -0.35820 -0.35708 -0.35561 Alpha occ. eigenvalues -- -0.35403 -0.35302 -0.35127 -0.29475 -0.29376 Alpha occ. eigenvalues -- -0.29330 Alpha virt. eigenvalues -- -0.17448 -0.17292 -0.13717 -0.13171 -0.12988 Alpha virt. eigenvalues -- -0.12587 -0.09879 -0.09819 -0.06681 -0.06492 Alpha virt. eigenvalues -- -0.05927 -0.04774 -0.03322 -0.03178 -0.00785 Alpha virt. eigenvalues -- 0.00263 0.01556 0.01886 0.02847 0.05630 Alpha virt. eigenvalues -- 0.17514 0.20350 0.21440 0.21961 0.24194 Alpha virt. eigenvalues -- 0.24423 0.27062 0.28818 0.29059 0.30731 Alpha virt. eigenvalues -- 0.32209 0.32899 0.35758 0.36739 0.39014 Alpha virt. eigenvalues -- 0.42542 0.42693 0.45915 0.47466 0.47540 Alpha virt. eigenvalues -- 0.47954 0.49211 0.51455 0.52558 0.52711 Alpha virt. eigenvalues -- 0.56708 0.57118 0.57417 0.62457 0.62883 Alpha virt. eigenvalues -- 0.63730 0.63917 0.64759 0.65388 0.65603 Alpha virt. eigenvalues -- 0.66642 0.67113 0.67698 0.68671 0.69288 Alpha virt. eigenvalues -- 0.70516 0.71565 0.71660 0.72335 0.72468 Alpha virt. eigenvalues -- 0.73331 0.75734 0.76858 0.77031 0.78510 Alpha virt. eigenvalues -- 0.79533 0.79788 0.79957 0.82040 0.82679 Alpha virt. eigenvalues -- 0.83241 0.86248 0.89186 0.89949 0.91652 Alpha virt. eigenvalues -- 0.93952 1.19157 1.19818 1.23417 1.63286 Alpha virt. eigenvalues -- 1.74865 1.76748 1.77348 5.93367 6.26325 Alpha virt. eigenvalues -- 6.32608 6.39313 6.84757 7.80047 12.49423 Alpha virt. eigenvalues -- 15.33225 17.56795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167433 -0.015764 -0.015752 -0.044341 -0.041225 -0.042569 2 P -0.015764 4.220383 0.001804 -0.001854 -0.000307 0.000062 3 P -0.015752 0.001804 4.220375 0.155006 0.159421 0.156362 4 Cl -0.044341 -0.001854 0.155006 7.080473 -0.032099 -0.034105 5 Cl -0.041225 -0.000307 0.159421 -0.032099 7.063930 -0.034029 6 Cl -0.042569 0.000062 0.156362 -0.034105 -0.034029 7.078005 7 Cl -0.041223 0.159419 -0.000308 0.000035 0.000000 0.000000 8 Cl -0.044342 0.155003 -0.001853 -0.000047 0.000035 0.000000 9 Cl -0.042563 0.156366 0.000061 0.000000 0.000000 0.000000 10 C -0.033431 0.006998 0.009838 -0.000044 -0.000941 -0.000227 11 C -0.033423 0.009839 0.006997 -0.000866 -0.000043 -0.001111 12 C -0.017971 -0.007430 0.001724 0.000087 0.000247 -0.000315 13 C -0.017987 0.001728 -0.007430 0.000128 0.000114 0.000173 14 O 0.007006 0.000025 -0.001248 0.000000 0.000003 0.000047 15 O 0.009029 -0.001103 -0.001125 0.000095 0.000000 0.000069 16 O 0.009028 -0.001125 -0.001103 0.000000 0.000161 0.000001 17 O 0.007006 -0.001248 0.000025 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 Mo -0.041223 -0.044342 -0.042563 -0.033431 -0.033423 -0.017971 2 P 0.159419 0.155003 0.156366 0.006998 0.009839 -0.007430 3 P -0.000308 -0.001853 0.000061 0.009838 0.006997 0.001724 4 Cl 0.000035 -0.000047 0.000000 -0.000044 -0.000866 0.000087 5 Cl 0.000000 0.000035 0.000000 -0.000941 -0.000043 0.000247 6 Cl 0.000000 0.000000 0.000000 -0.000227 -0.001111 -0.000315 7 Cl 7.063928 -0.032098 -0.034031 -0.000043 -0.000940 0.000114 8 Cl -0.032098 7.080479 -0.034105 -0.000866 -0.000044 0.000128 9 Cl -0.034031 -0.034105 7.077991 -0.001110 -0.000228 0.000173 10 C -0.000043 -0.000866 -0.001110 5.385436 -0.009486 -0.010889 11 C -0.000940 -0.000044 -0.000228 -0.009486 5.385425 -0.010015 12 C 0.000114 0.000128 0.000173 -0.010889 -0.010015 5.433673 13 C 0.000246 0.000087 -0.000315 -0.010018 -0.010890 -0.018661 14 O 0.000000 0.000000 0.000000 -0.000424 -0.000032 0.585610 15 O 0.000161 0.000000 0.000001 0.000014 0.593904 0.000009 16 O 0.000000 0.000095 0.000069 0.593906 0.000014 -0.000205 17 O 0.000003 0.000000 0.000047 -0.000032 -0.000424 -0.000441 13 14 15 16 17 1 Mo -0.017987 0.007006 0.009029 0.009028 0.007006 2 P 0.001728 0.000025 -0.001103 -0.001125 -0.001248 3 P -0.007430 -0.001248 -0.001125 -0.001103 0.000025 4 Cl 0.000128 0.000000 0.000095 0.000000 0.000000 5 Cl 0.000114 0.000003 0.000000 0.000161 0.000000 6 Cl 0.000173 0.000047 0.000069 0.000001 0.000000 7 Cl 0.000246 0.000000 0.000161 0.000000 0.000003 8 Cl 0.000087 0.000000 0.000000 0.000095 0.000000 9 Cl -0.000315 0.000000 0.000001 0.000069 0.000047 10 C -0.010018 -0.000424 0.000014 0.593906 -0.000032 11 C -0.010890 -0.000032 0.593904 0.000014 -0.000424 12 C -0.018661 0.585610 0.000009 -0.000205 -0.000441 13 C 5.433692 -0.000441 -0.000205 0.000009 0.585612 14 O -0.000441 7.494500 0.000035 0.000048 0.000067 15 O -0.000205 0.000035 7.482013 0.000000 0.000048 16 O 0.000009 0.000048 0.000000 7.482009 0.000035 17 O 0.585612 0.000067 0.000048 0.000035 7.494497 Mulliken atomic charges: 1 1 Mo 0.191090 2 P 0.317205 3 P 0.317206 4 Cl -0.122467 5 Cl -0.115266 6 Cl -0.122362 7 Cl -0.115264 8 Cl -0.122472 9 Cl -0.122356 10 C 0.071319 11 C 0.071320 12 C 0.044164 13 C 0.044158 14 O -0.085196 15 O -0.082944 16 O -0.082941 17 O -0.085194 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191090 2 P 0.317205 3 P 0.317206 4 Cl -0.122467 5 Cl -0.115266 6 Cl -0.122362 7 Cl -0.115264 8 Cl -0.122472 9 Cl -0.122356 10 C 0.071319 11 C 0.071320 12 C 0.044164 13 C 0.044158 14 O -0.085196 15 O -0.082944 16 O -0.082941 17 O -0.085194 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.475250 2 P 1.761581 3 P 1.761584 4 Cl -0.435063 5 Cl -0.449011 6 Cl -0.451739 7 Cl -0.449005 8 Cl -0.435068 9 Cl -0.451742 10 C 1.141216 11 C 1.141226 12 C 1.240894 13 C 1.240896 14 O -0.834331 15 O -0.735933 16 O -0.735925 17 O -0.834330 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.475250 2 P 1.761581 3 P 1.761584 4 Cl -0.435063 5 Cl -0.449011 6 Cl -0.451739 7 Cl -0.449005 8 Cl -0.435068 9 Cl -0.451742 10 C 1.141216 11 C 1.141226 12 C 1.240894 13 C 1.240896 14 O -0.834331 15 O -0.735933 16 O -0.735925 17 O -0.834330 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4657.4362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 1.3096 Z= 0.0000 Tot= 1.3096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0858 YY= -173.3864 ZZ= -173.1411 XY= 0.0001 XZ= -0.5444 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5481 YY= 1.1514 ZZ= 1.3967 XY= 0.0001 XZ= -0.5444 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 4.3641 ZZZ= -0.0007 XYY= -0.0004 XXY= -0.5604 XXZ= 0.0005 XZZ= 0.0010 YZZ= 4.9562 YYZ= -0.0001 XYZ= 0.2353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.0693 YYYY= -3091.4954 ZZZZ= -2111.4075 XXXY= 0.0031 XXXZ= 1.2038 YYYX= -0.0053 YYYZ= 0.0032 ZZZX= -9.4219 ZZZY= -0.0013 XXYY= -1340.8062 XXZZ= -1087.1195 YYZZ= -815.3512 XXYZ= 0.0006 YYXZ= 2.0069 ZZXY= 0.0011 N-N= 9.966096340916D+02 E-N=-3.396129299062D+03 KE= 5.115411310974D+02 Exact polarizability: 250.238 0.001 231.752 0.837 0.000 212.643 Approx polarizability: 461.332 0.001 471.961 3.394 0.003 493.251 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 --- -1.8353 -0.0006 -0.0005 0.0003 0.7774 1.5313 Low frequencies --- 10.7331 17.5877 42.0207 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 -- 10.7120 17.5876 42.0207 Red. masses -- 29.7752 32.3113 19.3303 Frc consts -- 0.0020 0.0059 0.0201 IR Inten -- 0.0264 0.0073 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 15 -0.01 -0.01 0.04 0.02 0.00 -0.07 0.03 0.00 0.02 3 15 -0.01 0.01 0.04 -0.02 0.00 0.07 -0.03 0.00 -0.02 4 17 -0.15 0.15 -0.18 0.05 -0.20 0.36 -0.02 0.09 -0.14 5 17 0.27 -0.20 0.03 -0.24 0.32 0.15 -0.16 -0.11 -0.12 6 17 -0.13 0.05 0.40 0.09 -0.04 -0.25 0.04 0.13 -0.08 7 17 0.27 0.19 0.03 0.25 0.32 -0.15 0.16 -0.11 0.12 8 17 -0.15 -0.15 -0.18 -0.05 -0.20 -0.36 0.02 0.09 0.14 9 17 -0.13 -0.05 0.39 -0.09 -0.04 0.25 -0.04 0.13 0.08 10 6 0.00 0.12 -0.06 0.11 -0.03 -0.01 0.21 -0.06 -0.01 11 6 0.00 -0.12 -0.06 -0.11 -0.03 0.00 -0.21 -0.06 0.01 12 6 0.02 0.03 -0.15 0.00 -0.02 0.08 0.02 -0.02 0.22 13 6 0.02 -0.03 -0.15 0.00 -0.02 -0.08 -0.02 -0.02 -0.22 14 8 0.04 0.05 -0.21 0.00 -0.02 0.12 0.04 -0.02 0.41 15 8 -0.01 -0.19 -0.07 -0.17 -0.03 0.01 -0.34 -0.09 0.01 16 8 -0.01 0.19 -0.07 0.17 -0.03 -0.01 0.34 -0.09 -0.01 17 8 0.04 -0.05 -0.21 0.00 -0.02 -0.13 -0.04 -0.02 -0.41 4 5 6 A A A Frequencies -- 44.4096 56.1999 66.6244 Red. masses -- 28.2688 22.6665 17.5860 Frc consts -- 0.0328 0.0422 0.0460 IR Inten -- 0.1032 0.8295 0.2237 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 15 0.12 0.01 0.00 0.02 0.01 -0.08 -0.04 -0.02 -0.02 3 15 -0.12 0.01 0.00 0.02 -0.01 -0.08 -0.04 0.02 -0.02 4 17 -0.41 -0.02 -0.01 -0.19 -0.14 0.06 0.09 -0.01 0.05 5 17 -0.19 0.09 0.02 0.20 0.19 0.08 0.08 0.03 0.02 6 17 -0.07 0.27 0.08 -0.05 -0.02 0.09 -0.11 -0.15 0.01 7 17 0.19 0.09 -0.02 0.20 -0.19 0.08 0.08 -0.03 0.02 8 17 0.41 -0.02 0.01 -0.19 0.14 0.06 0.09 0.01 0.05 9 17 0.07 0.27 -0.08 -0.05 0.02 0.09 -0.11 0.15 0.01 10 6 -0.10 -0.17 0.01 0.07 -0.21 -0.12 -0.15 -0.11 -0.03 11 6 0.10 -0.17 -0.01 0.07 0.21 -0.12 -0.15 0.11 -0.03 12 6 0.04 -0.07 -0.10 -0.07 -0.08 0.06 0.16 0.18 0.01 13 6 -0.04 -0.07 0.10 -0.07 0.08 0.06 0.16 -0.18 0.01 14 8 0.08 -0.03 -0.17 -0.13 -0.14 0.20 0.33 0.32 0.04 15 8 0.17 -0.24 -0.01 0.15 0.37 -0.12 -0.31 0.20 -0.02 16 8 -0.17 -0.24 0.01 0.15 -0.37 -0.12 -0.31 -0.20 -0.02 17 8 -0.08 -0.03 0.17 -0.13 0.14 0.20 0.33 -0.32 0.04 7 8 9 A A A Frequencies -- 78.3259 80.8620 86.2020 Red. masses -- 17.1880 19.5425 16.0819 Frc consts -- 0.0621 0.0753 0.0704 IR Inten -- 0.2445 0.4663 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 15 -0.02 0.06 -0.03 0.11 0.04 -0.01 -0.01 0.02 0.04 3 15 0.02 0.06 0.03 0.11 -0.04 -0.01 0.01 0.02 -0.04 4 17 0.16 0.09 0.01 -0.09 -0.07 0.00 -0.01 -0.01 0.01 5 17 0.04 0.03 0.02 0.08 0.01 0.00 0.09 0.08 0.02 6 17 0.00 -0.02 0.01 0.19 0.17 -0.01 -0.02 -0.02 0.00 7 17 -0.04 0.03 -0.02 0.08 -0.01 0.00 -0.09 0.08 -0.02 8 17 -0.15 0.09 -0.01 -0.09 0.07 0.00 0.01 -0.01 -0.01 9 17 0.00 -0.02 -0.01 0.19 -0.17 -0.01 0.02 -0.02 0.00 10 6 0.03 -0.21 0.00 -0.20 0.02 0.00 -0.18 -0.05 0.01 11 6 -0.03 -0.21 0.00 -0.20 -0.02 0.00 0.18 -0.05 -0.01 12 6 0.05 0.10 -0.05 -0.01 -0.07 0.01 0.00 0.01 0.18 13 6 -0.05 0.10 0.05 -0.01 0.07 0.01 0.00 0.01 -0.18 14 8 0.13 0.18 -0.13 -0.06 -0.12 0.05 0.00 -0.01 0.47 15 8 -0.07 -0.57 -0.02 -0.57 -0.06 0.01 0.42 -0.13 -0.02 16 8 0.07 -0.57 0.02 -0.57 0.06 0.01 -0.42 -0.13 0.02 17 8 -0.13 0.18 0.13 -0.06 0.12 0.05 0.00 -0.01 -0.47 10 11 12 A A A Frequencies -- 92.6434 97.6069 97.9235 Red. masses -- 17.0893 27.5411 17.4273 Frc consts -- 0.0864 0.1546 0.0985 IR Inten -- 0.4114 0.0664 0.2585 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 15 -0.02 -0.03 -0.06 -0.01 -0.19 0.02 -0.03 -0.07 -0.01 3 15 -0.02 0.03 -0.06 -0.01 0.19 0.02 0.03 -0.07 0.01 4 17 0.01 0.03 -0.06 0.29 0.31 -0.09 -0.03 -0.12 0.06 5 17 0.08 0.10 0.00 0.04 0.28 0.07 0.00 -0.13 -0.02 6 17 -0.06 -0.07 -0.05 -0.08 0.02 0.05 0.08 0.03 -0.01 7 17 0.08 -0.10 0.00 0.04 -0.28 0.07 0.00 -0.13 0.02 8 17 0.01 -0.03 -0.06 0.28 -0.31 -0.09 0.03 -0.12 -0.06 9 17 -0.06 0.07 -0.05 -0.08 -0.02 0.05 -0.08 0.03 0.01 10 6 -0.01 0.16 -0.05 -0.05 -0.05 0.01 -0.02 0.04 0.00 11 6 -0.01 -0.16 -0.05 -0.05 0.05 0.01 0.02 0.04 0.00 12 6 0.01 0.01 0.16 -0.07 -0.09 -0.04 0.18 0.14 0.02 13 6 0.01 -0.01 0.16 -0.07 0.09 -0.04 -0.18 0.14 -0.02 14 8 0.03 0.01 0.47 -0.24 -0.23 -0.10 0.46 0.39 0.04 15 8 0.00 -0.43 -0.06 -0.16 0.12 0.01 0.06 0.14 0.00 16 8 0.00 0.43 -0.06 -0.16 -0.12 0.01 -0.06 0.14 0.00 17 8 0.03 -0.01 0.47 -0.24 0.23 -0.10 -0.46 0.39 -0.04 13 14 15 A A A Frequencies -- 99.0396 104.8234 121.4588 Red. masses -- 31.4219 30.4373 29.3485 Frc consts -- 0.1816 0.1970 0.2551 IR Inten -- 0.0054 0.0086 0.5498 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 15 -0.11 -0.02 0.18 -0.17 -0.03 -0.12 0.00 0.01 -0.05 3 15 0.11 -0.02 -0.18 0.17 -0.03 0.12 0.00 -0.01 -0.05 4 17 -0.23 -0.14 -0.10 0.15 -0.05 0.16 -0.24 0.04 -0.18 5 17 0.43 0.14 -0.02 0.03 -0.18 0.00 0.23 0.14 0.09 6 17 0.17 0.07 -0.24 0.35 0.38 0.06 0.01 -0.18 -0.25 7 17 -0.43 0.14 0.02 -0.03 -0.18 0.00 0.23 -0.14 0.09 8 17 0.23 -0.14 0.09 -0.15 -0.05 -0.16 -0.24 -0.04 -0.18 9 17 -0.17 0.07 0.24 -0.35 0.38 -0.06 0.01 0.18 -0.25 10 6 0.08 -0.04 0.00 -0.05 -0.01 0.00 0.00 0.02 0.25 11 6 -0.08 -0.04 0.00 0.05 -0.01 0.00 0.00 -0.02 0.25 12 6 -0.01 0.01 -0.03 -0.07 -0.05 -0.01 0.00 0.02 0.04 13 6 0.01 0.01 0.02 0.07 -0.05 0.01 0.00 -0.02 0.04 14 8 -0.02 0.00 -0.02 -0.21 -0.16 -0.04 0.00 0.04 -0.28 15 8 -0.25 -0.10 0.01 0.15 -0.07 -0.01 0.01 -0.05 0.25 16 8 0.25 -0.10 -0.01 -0.15 -0.07 0.01 0.01 0.05 0.25 17 8 0.02 0.00 0.02 0.21 -0.16 0.04 0.00 -0.04 -0.28 16 17 18 A A A Frequencies -- 139.1419 143.5649 165.4640 Red. masses -- 33.0911 34.7025 33.3627 Frc consts -- 0.3775 0.4214 0.5382 IR Inten -- 0.7357 1.3076 0.0003 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 15 0.08 0.08 0.01 0.10 0.11 -0.01 -0.02 0.00 0.31 3 15 -0.08 0.08 -0.01 0.10 -0.11 -0.01 0.02 0.00 -0.31 4 17 -0.22 -0.13 0.26 -0.12 -0.03 -0.19 0.20 -0.29 0.07 5 17 -0.01 -0.30 -0.17 -0.34 0.13 -0.02 0.00 0.16 -0.31 6 17 -0.12 -0.08 -0.09 -0.05 -0.32 0.21 -0.17 0.16 0.28 7 17 0.01 -0.30 0.17 -0.34 -0.13 -0.02 0.00 0.16 0.31 8 17 0.22 -0.13 -0.26 -0.12 0.03 -0.19 -0.20 -0.29 -0.07 9 17 0.12 -0.08 0.09 -0.05 0.33 0.21 0.17 0.16 -0.28 10 6 0.00 0.10 0.00 0.10 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 0.10 0.00 0.10 0.00 0.01 0.01 0.00 0.00 12 6 -0.10 0.20 0.01 0.17 -0.09 0.00 0.00 -0.01 -0.04 13 6 0.10 0.20 -0.01 0.17 0.09 0.00 0.00 -0.01 0.04 14 8 -0.27 0.05 0.03 0.07 -0.18 -0.01 0.01 -0.01 0.05 15 8 -0.01 -0.19 -0.02 -0.15 0.00 0.02 -0.14 -0.01 0.00 16 8 0.01 -0.19 0.02 -0.15 0.00 0.02 0.14 -0.01 0.00 17 8 0.27 0.05 -0.03 0.07 0.18 -0.01 -0.01 -0.01 -0.05 19 20 21 A A A Frequencies -- 169.8658 175.7558 177.4641 Red. masses -- 30.9315 30.2028 32.8768 Frc consts -- 0.5259 0.5497 0.6100 IR Inten -- 0.0691 0.7052 0.0022 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 15 -0.11 -0.23 -0.02 0.00 -0.01 0.29 -0.24 -0.17 -0.01 3 15 -0.11 0.23 -0.02 0.00 0.01 0.29 0.24 -0.17 0.01 4 17 -0.10 0.06 0.29 -0.14 0.27 -0.02 -0.12 -0.13 -0.24 5 17 0.10 -0.19 -0.18 -0.05 -0.17 0.27 -0.23 0.13 0.01 6 17 -0.23 -0.06 -0.13 0.16 -0.13 -0.20 0.26 -0.19 0.22 7 17 0.10 0.19 -0.18 -0.05 0.17 0.27 0.23 0.13 -0.01 8 17 -0.10 -0.06 0.29 -0.14 -0.27 -0.02 0.12 -0.13 0.24 9 17 -0.23 0.06 -0.13 0.16 0.13 -0.20 -0.26 -0.19 -0.22 10 6 0.11 0.00 0.03 0.01 0.02 -0.19 0.00 0.09 0.00 11 6 0.11 0.00 0.03 0.01 -0.02 -0.19 0.00 0.09 0.00 12 6 0.20 -0.06 0.01 0.02 0.00 -0.11 -0.03 0.18 0.01 13 6 0.20 0.06 0.01 0.02 0.00 -0.11 0.03 0.18 -0.01 14 8 -0.06 -0.29 -0.01 0.01 -0.03 0.17 -0.14 0.09 0.00 15 8 -0.14 -0.02 0.04 -0.01 0.13 -0.18 0.00 -0.11 -0.01 16 8 -0.14 0.02 0.04 -0.01 -0.13 -0.18 0.00 -0.11 0.01 17 8 -0.06 0.29 -0.01 0.01 0.03 0.17 0.14 0.09 0.00 22 23 24 A A A Frequencies -- 234.9541 235.5291 378.0631 Red. masses -- 34.3047 34.1323 13.5563 Frc consts -- 1.1158 1.1156 1.1416 IR Inten -- 12.8284 28.8431 11.5489 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 15 -0.24 0.23 -0.01 -0.27 0.22 -0.01 0.01 0.00 0.05 3 15 0.24 0.22 0.01 -0.27 -0.22 -0.01 0.01 0.00 0.05 4 17 -0.16 0.24 0.23 0.16 -0.18 -0.18 0.00 -0.03 -0.02 5 17 0.00 0.06 -0.34 0.02 -0.07 0.33 0.02 0.03 -0.05 6 17 0.18 -0.22 0.10 -0.24 0.21 -0.13 -0.02 0.01 -0.01 7 17 0.00 0.06 0.34 0.02 0.07 0.33 0.02 -0.03 -0.05 8 17 0.16 0.24 -0.23 0.16 0.18 -0.18 0.00 0.03 -0.02 9 17 -0.18 -0.22 -0.10 -0.24 -0.21 -0.13 -0.02 -0.01 -0.01 10 6 0.00 -0.08 0.00 0.09 0.00 0.00 0.01 0.51 0.18 11 6 0.00 -0.08 0.00 0.09 0.00 0.00 0.01 -0.51 0.18 12 6 0.00 -0.11 0.00 0.12 -0.02 -0.01 -0.02 0.00 -0.31 13 6 0.00 -0.11 0.00 0.12 0.02 -0.01 -0.02 0.00 -0.31 14 8 0.09 -0.04 -0.01 0.02 -0.12 0.00 0.01 0.00 0.14 15 8 0.00 0.05 0.01 -0.05 0.00 0.01 0.01 0.20 0.22 16 8 0.00 0.05 -0.01 -0.05 0.00 0.01 0.01 -0.20 0.22 17 8 -0.09 -0.04 0.01 0.02 0.12 0.00 0.01 0.00 0.14 25 26 27 A A A Frequencies -- 378.8776 396.0169 396.3277 Red. masses -- 13.8992 29.6841 22.0064 Frc consts -- 1.1755 2.7428 2.0366 IR Inten -- 0.0060 13.5564 8.6841 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 15 0.00 -0.01 -0.12 0.11 0.49 0.07 0.03 -0.13 0.26 3 15 0.00 -0.01 0.12 0.11 -0.49 0.07 0.03 0.13 0.26 4 17 0.00 -0.05 -0.04 -0.02 0.24 0.15 0.01 -0.16 -0.11 5 17 0.03 0.05 -0.09 0.06 0.10 -0.15 0.03 0.05 -0.10 6 17 -0.04 0.01 -0.01 -0.17 0.07 -0.06 -0.06 0.01 -0.03 7 17 -0.03 0.05 0.09 0.06 -0.10 -0.15 0.03 -0.05 -0.10 8 17 0.00 -0.05 0.04 -0.02 -0.24 0.15 0.01 0.16 -0.11 9 17 0.04 0.01 0.01 -0.17 -0.07 -0.06 -0.06 -0.01 -0.03 10 6 0.56 0.00 -0.05 0.03 0.11 -0.12 -0.02 0.27 -0.35 11 6 -0.56 0.00 0.05 0.03 -0.11 -0.12 -0.02 -0.27 -0.35 12 6 0.01 0.00 0.28 -0.17 -0.01 0.05 0.03 0.02 0.11 13 6 -0.01 0.00 -0.28 -0.17 0.01 0.05 0.03 -0.02 0.11 14 8 -0.01 0.01 -0.13 -0.03 0.12 -0.01 -0.01 -0.01 -0.04 15 8 0.23 0.00 0.02 -0.02 0.04 -0.11 -0.01 0.11 -0.34 16 8 -0.23 0.00 -0.02 -0.02 -0.04 -0.11 -0.01 -0.11 -0.34 17 8 0.01 0.01 0.13 -0.03 -0.12 -0.01 -0.01 0.01 -0.04 28 29 30 A A A Frequencies -- 404.9704 407.8673 410.3785 Red. masses -- 14.6525 22.3423 26.5752 Frc consts -- 1.4158 2.1899 2.6369 IR Inten -- 1.9353 273.0428 8.4028 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 15 -0.04 -0.06 -0.07 0.37 -0.08 0.00 0.45 0.13 0.01 3 15 0.04 -0.06 0.07 0.37 0.08 0.00 -0.45 0.13 -0.01 4 17 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.06 -0.03 5 17 0.01 0.02 -0.03 -0.05 -0.06 0.10 0.04 0.03 -0.06 6 17 -0.04 0.02 -0.02 -0.23 0.06 -0.08 0.29 -0.09 0.10 7 17 -0.01 0.02 0.03 -0.05 0.06 0.10 -0.04 0.03 0.06 8 17 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.06 0.03 9 17 0.04 0.02 0.02 -0.23 -0.06 -0.08 -0.29 -0.09 -0.10 10 6 -0.10 -0.05 -0.45 -0.06 -0.05 0.04 0.00 0.05 -0.16 11 6 0.10 -0.05 0.45 -0.06 0.05 0.04 0.00 0.05 0.16 12 6 -0.10 0.07 -0.04 -0.10 -0.41 -0.01 0.22 -0.11 -0.02 13 6 0.10 0.07 0.04 -0.10 0.41 -0.01 -0.22 -0.11 0.02 14 8 -0.07 0.09 0.03 0.28 -0.10 -0.01 0.13 -0.19 0.00 15 8 -0.01 0.00 0.49 0.02 -0.02 0.03 0.01 -0.02 0.16 16 8 0.01 0.00 -0.49 0.02 0.02 0.03 -0.01 -0.02 -0.16 17 8 0.07 0.09 -0.03 0.28 0.10 -0.01 -0.13 -0.19 0.00 31 32 33 A A A Frequencies -- 418.9417 424.7135 431.7491 Red. masses -- 25.7807 17.6766 25.1810 Frc consts -- 2.6660 1.8786 2.7656 IR Inten -- 1.6395 77.3661 241.4916 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 15 -0.02 -0.05 0.48 0.24 -0.08 0.02 0.01 0.43 0.04 3 15 0.02 -0.05 -0.48 0.24 0.08 0.02 -0.01 0.43 -0.04 4 17 -0.01 0.15 0.12 -0.01 -0.05 -0.03 0.02 -0.20 -0.12 5 17 -0.07 -0.09 0.21 -0.03 -0.03 0.06 -0.04 -0.08 0.12 6 17 0.07 -0.02 0.04 -0.11 0.03 -0.04 0.05 -0.04 0.02 7 17 0.07 -0.09 -0.21 -0.03 0.03 0.06 0.04 -0.08 -0.12 8 17 0.01 0.15 -0.12 -0.01 0.05 -0.03 -0.02 -0.20 0.12 9 17 -0.07 -0.02 -0.04 -0.11 -0.03 -0.04 -0.05 -0.04 -0.02 10 6 0.27 0.01 -0.14 0.09 -0.08 0.04 0.02 -0.19 0.01 11 6 -0.27 0.01 0.14 0.09 0.08 0.04 -0.02 -0.19 -0.01 12 6 0.00 0.00 0.20 -0.08 0.45 -0.01 -0.26 0.14 0.04 13 6 0.00 0.00 -0.20 -0.08 -0.45 -0.01 0.26 0.14 -0.04 14 8 -0.01 0.01 -0.09 -0.35 0.24 0.03 -0.18 0.23 0.00 15 8 0.10 -0.01 0.13 -0.03 -0.03 0.05 0.01 0.07 0.01 16 8 -0.10 -0.01 -0.13 -0.03 0.03 0.05 -0.01 0.07 -0.01 17 8 0.01 0.01 0.09 -0.35 -0.24 0.03 0.18 0.23 0.00 34 35 36 A A A Frequencies -- 436.8114 458.8004 465.4185 Red. masses -- 22.5363 19.9580 14.0133 Frc consts -- 2.5335 2.4752 1.7885 IR Inten -- 152.6205 45.7288 38.0603 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 15 -0.04 0.04 0.39 -0.24 0.22 0.00 0.09 0.08 -0.02 3 15 -0.04 -0.04 0.39 0.24 0.22 0.00 0.09 -0.08 -0.02 4 17 0.01 -0.08 -0.08 -0.01 -0.10 -0.06 -0.01 0.02 0.01 5 17 0.06 0.09 -0.18 -0.04 -0.06 0.09 -0.01 0.00 0.01 6 17 -0.04 0.02 -0.03 -0.10 0.01 -0.03 -0.03 0.02 -0.01 7 17 0.06 -0.09 -0.18 0.04 -0.06 -0.09 -0.01 0.00 0.01 8 17 0.01 0.08 -0.08 0.01 -0.10 0.06 -0.01 -0.02 0.01 9 17 -0.04 -0.02 -0.03 0.10 0.01 0.03 -0.03 -0.02 -0.01 10 6 -0.03 -0.42 0.20 0.00 0.15 -0.12 -0.28 0.02 0.00 11 6 -0.03 0.42 0.20 0.00 0.15 0.12 -0.28 -0.02 0.00 12 6 0.04 -0.03 -0.08 0.31 -0.20 -0.02 0.51 0.26 -0.02 13 6 0.04 0.03 -0.08 -0.31 -0.20 0.02 0.51 -0.26 -0.02 14 8 0.03 -0.05 0.01 0.25 -0.31 -0.01 -0.05 -0.24 0.00 15 8 0.02 -0.14 0.18 0.01 -0.06 0.13 0.10 0.01 -0.01 16 8 0.02 0.14 0.18 -0.01 -0.06 -0.13 0.10 -0.01 -0.01 17 8 0.03 0.05 0.01 -0.25 -0.31 0.01 -0.05 0.24 0.00 37 38 39 A A A Frequencies -- 514.1616 529.8066 563.7504 Red. masses -- 12.3709 12.3841 14.5696 Frc consts -- 1.9269 2.0481 2.7282 IR Inten -- 0.0190 0.2945 82.0737 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 15 0.00 0.00 -0.02 0.02 0.01 -0.01 0.00 0.00 0.05 3 15 0.00 0.00 0.02 -0.02 0.01 0.01 0.00 0.00 0.05 4 17 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 17 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 17 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 7 17 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 10 6 -0.32 -0.04 0.02 -0.04 0.41 -0.02 0.03 0.25 0.07 11 6 0.32 -0.04 -0.02 0.04 0.41 0.02 0.03 -0.25 0.07 12 6 0.08 0.02 0.59 -0.40 -0.35 0.07 0.05 0.00 0.61 13 6 -0.08 0.02 -0.59 0.40 -0.35 -0.07 0.05 0.00 0.61 14 8 -0.02 -0.01 -0.19 0.11 0.11 -0.02 -0.01 0.00 -0.18 15 8 -0.09 0.01 0.01 -0.01 -0.13 -0.01 0.00 0.06 0.09 16 8 0.09 0.01 -0.01 0.01 -0.13 0.01 0.00 -0.06 0.09 17 8 0.02 -0.01 0.19 -0.11 0.11 0.02 -0.01 0.00 -0.18 40 41 42 A A A Frequencies -- 580.0915 597.6426 1945.3363 Red. masses -- 14.4267 14.5882 13.3562 Frc consts -- 2.8603 3.0700 29.7799 IR Inten -- 92.7618 105.2434 763.3104 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 0.01 0.00 0.16 0.00 0.00 0.00 0.00 2 15 0.03 0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 3 15 0.03 -0.04 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.64 -0.02 -0.03 0.01 -0.51 0.02 0.00 0.00 -0.09 11 6 0.64 0.02 -0.03 -0.01 -0.51 -0.02 0.00 0.00 -0.09 12 6 0.17 0.06 -0.04 -0.27 -0.33 0.01 -0.37 0.43 0.03 13 6 0.17 -0.06 -0.04 0.27 -0.33 -0.01 -0.37 -0.43 0.03 14 8 0.01 -0.09 0.01 0.14 0.02 -0.01 0.27 -0.31 -0.02 15 8 -0.19 0.00 0.01 0.00 0.15 0.01 0.00 0.00 0.06 16 8 -0.19 0.00 0.01 0.00 0.15 -0.01 0.00 0.00 0.06 17 8 0.01 0.09 0.01 -0.14 0.02 0.01 0.27 0.31 -0.02 43 44 45 A A A Frequencies -- 1948.6349 1958.3821 2023.3055 Red. masses -- 13.4083 13.3437 13.2993 Frc consts -- 29.9974 30.1524 32.0777 IR Inten -- 1498.0016 632.1932 598.6744 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.03 0.56 0.02 0.02 0.32 0.02 0.02 0.48 11 6 0.03 -0.03 0.56 -0.02 0.02 -0.32 -0.02 0.02 -0.48 12 6 -0.06 0.07 0.00 0.31 -0.36 -0.02 -0.22 0.25 0.01 13 6 -0.06 -0.07 0.00 -0.31 -0.36 0.02 0.22 0.25 -0.01 14 8 0.04 -0.05 0.00 -0.22 0.25 0.02 0.15 -0.17 -0.01 15 8 -0.02 0.02 -0.41 0.01 -0.01 0.23 0.02 -0.02 0.33 16 8 -0.02 -0.02 -0.41 -0.01 -0.01 -0.23 -0.02 -0.02 -0.33 17 8 0.04 0.05 0.00 0.22 0.25 -0.02 -0.15 -0.17 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 15 and mass 30.97376 Atom 3 has atomic number 15 and mass 30.97376 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7792.56398******************** 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) 0.01111 0.00839 0.00718 Rotational constants (GHZ): 0.23160 0.17485 0.14957 Zero-point vibrational energy 111301.9 (Joules/Mol) 26.60180 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.41 25.30 60.46 63.90 80.86 (Kelvin) 95.86 112.69 116.34 124.03 133.29 140.43 140.89 142.50 150.82 174.75 200.19 206.56 238.07 244.40 252.87 255.33 338.05 338.87 543.95 545.12 569.78 570.23 582.66 586.83 590.44 602.76 611.07 621.19 628.47 660.11 669.63 739.76 762.27 811.11 834.62 859.87 2798.90 2803.65 2817.67 2911.08 Zero-point correction= 0.042393 (Hartree/Particle) Thermal correction to Energy= 0.066586 Thermal correction to Enthalpy= 0.067530 Thermal correction to Gibbs Free Energy= -0.017475 Sum of electronic and zero-point Energies= -623.534679 Sum of electronic and thermal Energies= -623.510486 Sum of electronic and thermal Enthalpies= -623.509542 Sum of electronic and thermal Free Energies= -623.594547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.783 74.642 178.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.227 Vibrational 40.006 68.681 99.277 Vibration 1 0.593 1.987 7.874 Vibration 2 0.593 1.986 6.889 Vibration 3 0.595 1.980 5.161 Vibration 4 0.595 1.980 5.052 Vibration 5 0.596 1.975 4.586 Vibration 6 0.598 1.970 4.251 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 3.603 Vibration 11 0.603 1.951 3.502 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 2.486 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 1.786 1.836 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 0.750 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 0.109162D+09 8.038071 18.508342 Total V=0 0.344587D+28 27.537299 63.406975 Vib (Bot) 0.235605D-07 -7.627815 -17.563694 Vib (Bot) 1 0.193430D+02 1.286523 2.962329 Vib (Bot) 2 0.117789D+02 1.071105 2.466311 Vib (Bot) 3 0.492305D+01 0.692235 1.593929 Vib (Bot) 4 0.465730D+01 0.668135 1.538437 Vib (Bot) 5 0.367600D+01 0.565376 1.301826 Vib (Bot) 6 0.309699D+01 0.490940 1.130430 Vib (Bot) 7 0.262999D+01 0.419954 0.966980 Vib (Bot) 8 0.254651D+01 0.405946 0.934724 Vib (Bot) 9 0.238670D+01 0.377798 0.869912 Vib (Bot) 10 0.221828D+01 0.346017 0.796733 Vib (Bot) 11 0.210356D+01 0.322954 0.743629 Vib (Bot) 12 0.209663D+01 0.321522 0.740331 Vib (Bot) 13 0.207256D+01 0.316508 0.728786 Vib (Bot) 14 0.195597D+01 0.291363 0.670888 Vib (Bot) 15 0.168195D+01 0.225814 0.519956 Vib (Bot) 16 0.146169D+01 0.164856 0.379595 Vib (Bot) 17 0.141496D+01 0.150743 0.347098 Vib (Bot) 18 0.121973D+01 0.086262 0.198626 Vib (Bot) 19 0.118644D+01 0.074244 0.170953 Vib (Bot) 20 0.114444D+01 0.058592 0.134914 Vib (Bot) 21 0.113277D+01 0.054140 0.124662 Vib (Bot) 22 0.836451D+00 -0.077559 -0.178587 Vib (Bot) 23 0.834195D+00 -0.078733 -0.181288 Vib (Bot) 24 0.478889D+00 -0.319766 -0.736287 Vib (Bot) 25 0.477588D+00 -0.320947 -0.739007 Vib (Bot) 26 0.451381D+00 -0.345457 -0.795444 Vib (Bot) 27 0.450925D+00 -0.345895 -0.796454 Vib (Bot) 28 0.438515D+00 -0.358016 -0.824361 Vib (Bot) 29 0.434465D+00 -0.362045 -0.833640 Vib (Bot) 30 0.430997D+00 -0.365525 -0.841653 Vib (Bot) 31 0.419465D+00 -0.377304 -0.868775 Vib (Bot) 32 0.411936D+00 -0.385170 -0.886886 Vib (Bot) 33 0.403014D+00 -0.394680 -0.908785 Vib (Bot) 34 0.396759D+00 -0.401473 -0.924425 Vib (Bot) 35 0.371091D+00 -0.430519 -0.991308 Vib (Bot) 36 0.363810D+00 -0.439126 -1.011124 Vib (Bot) 37 0.315613D+00 -0.500845 -1.153238 Vib (Bot) 38 0.301917D+00 -0.520112 -1.197602 Vib (Bot) 39 0.274686D+00 -0.561164 -1.292127 Vib (Bot) 40 0.262662D+00 -0.580602 -1.336886 Vib (Bot) 41 0.250454D+00 -0.601273 -1.384482 Vib (V=0) 0.743726D+12 11.871413 27.334939 Vib (V=0) 1 0.198494D+02 1.297748 2.988175 Vib (V=0) 2 0.122895D+02 1.089535 2.508747 Vib (V=0) 3 0.544838D+01 0.736267 1.695318 Vib (V=0) 4 0.518407D+01 0.714671 1.645590 Vib (V=0) 5 0.420985D+01 0.624267 1.437427 Vib (V=0) 6 0.363709D+01 0.560754 1.291184 Vib (V=0) 7 0.317710D+01 0.502030 1.155968 Vib (V=0) 8 0.309513D+01 0.490680 1.129831 Vib (V=0) 9 0.293851D+01 0.468127 1.077903 Vib (V=0) 10 0.277393D+01 0.443096 1.020267 Vib (V=0) 11 0.266216D+01 0.425235 0.979139 Vib (V=0) 12 0.265543D+01 0.424134 0.976605 Vib (V=0) 13 0.263202D+01 0.420289 0.967752 Vib (V=0) 14 0.251887D+01 0.401206 0.923810 Vib (V=0) 15 0.225470D+01 0.353089 0.813017 Vib (V=0) 16 0.204484D+01 0.310660 0.715322 Vib (V=0) 17 0.200070D+01 0.301182 0.693497 Vib (V=0) 18 0.181823D+01 0.259649 0.597863 Vib (V=0) 19 0.178749D+01 0.252243 0.580812 Vib (V=0) 20 0.174890D+01 0.242764 0.558984 Vib (V=0) 21 0.173821D+01 0.240102 0.552855 Vib (V=0) 22 0.147450D+01 0.168645 0.388319 Vib (V=0) 23 0.147256D+01 0.168074 0.387005 Vib (V=0) 24 0.119234D+01 0.076400 0.175917 Vib (V=0) 25 0.119144D+01 0.076072 0.175163 Vib (V=0) 26 0.117361D+01 0.069522 0.160081 Vib (V=0) 27 0.117330D+01 0.069409 0.159821 Vib (V=0) 28 0.116505D+01 0.066346 0.152766 Vib (V=0) 29 0.116239D+01 0.065352 0.150478 Vib (V=0) 30 0.116012D+01 0.064503 0.148524 Vib (V=0) 31 0.115265D+01 0.061697 0.142063 Vib (V=0) 32 0.114784D+01 0.059880 0.137878 Vib (V=0) 33 0.114220D+01 0.057742 0.132956 Vib (V=0) 34 0.113829D+01 0.056254 0.129530 Vib (V=0) 35 0.112266D+01 0.050249 0.115703 Vib (V=0) 36 0.111835D+01 0.048578 0.111855 Vib (V=0) 37 0.109128D+01 0.037936 0.087351 Vib (V=0) 38 0.108408D+01 0.035063 0.080735 Vib (V=0) 39 0.107048D+01 0.029580 0.068111 Vib (V=0) 40 0.106479D+01 0.027265 0.062781 Vib (V=0) 41 0.105922D+01 0.024986 0.057533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.111517D+08 7.047339 16.227098 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000002688 -0.000005572 -0.000000347 2 15 0.000015262 0.000019770 0.000004494 3 15 -0.000015333 0.000020008 -0.000003983 4 17 0.000011698 -0.000009647 0.000003840 5 17 0.000018283 0.000003874 -0.000003141 6 17 -0.000020448 0.000010972 -0.000008379 7 17 -0.000018147 0.000004108 0.000003025 8 17 -0.000011684 -0.000009668 -0.000004004 9 17 0.000019909 0.000011024 0.000008363 10 6 0.000019962 -0.000051492 0.000010391 11 6 -0.000023509 -0.000052865 -0.000009863 12 6 0.000025885 0.000016947 0.000010953 13 6 -0.000026140 0.000017299 -0.000010621 14 8 -0.000022746 -0.000005942 -0.000007157 15 8 0.000016516 0.000019101 0.000003168 16 8 -0.000014937 0.000018420 -0.000003716 17 8 0.000022741 -0.000006338 0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052865 RMS 0.000017118 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 --- 0.00013 0.00038 0.00142 0.00216 0.00267 Eigenvalues --- 0.00327 0.00425 0.00468 0.00540 0.00593 Eigenvalues --- 0.00659 0.01152 0.01238 0.01402 0.01678 Eigenvalues --- 0.02421 0.02648 0.03363 0.03467 0.03613 Eigenvalues --- 0.03872 0.06966 0.07021 0.07246 0.07250 Eigenvalues --- 0.08836 0.09331 0.11035 0.11700 0.11834 Eigenvalues --- 0.12440 0.13183 0.19637 0.20728 0.21031 Eigenvalues --- 0.21239 0.21526 0.23773 0.43414 0.45714 Eigenvalues --- 0.46780 1.95193 1.96472 1.97671 2.10351 Angle between quadratic step and forces= 70.35 degrees. Linear search not attempted -- first point. 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01842,0.00000372,-0.00002274,0.00000634,-0.00000698\\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 29 minutes 45.0 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 26 16:30:05 2011.