Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110110/Gau-29147.inp" -scrdir="/scratch/webmo-13362/110110/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------- #N B3LYP/gen OPT FREQ --------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- F4Xe B3LYP/ATZP --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 Variables: B1 2.03 B2 2.03 B3 2.03 B4 2.03 A1 90. A2 90. A3 90. D1 180. D2 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! R4 R(1,5) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A5 L(2,1,5,4,-1) 180.0 estimate D2E/DX2 ! ! A6 L(3,1,4,5,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,5,4,-2) 180.0 estimate D2E/DX2 ! ! A8 L(3,1,4,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.030000 3 9 0 2.030000 0.000000 0.000000 4 9 0 -2.030000 0.000000 0.000000 5 9 0 0.000000 0.000000 -2.030000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.030000 0.000000 3 F 2.030000 2.870854 0.000000 4 F 2.030000 2.870854 4.060000 0.000000 5 F 2.030000 4.060000 2.870854 2.870854 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.030000 0.000000 3 9 0 2.030000 0.000000 0.000000 4 9 0 -2.030000 0.000000 0.000000 5 9 0 0.000000 -2.030000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2275875 3.2275875 1.6137937 General basis read from cards: (5D, 7F) There are 87 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of B1G symmetry. There are 29 symmetry adapted cartesian basis functions of B2G symmetry. There are 29 symmetry adapted cartesian basis functions of B3G symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 43 symmetry adapted cartesian basis functions of B1U symmetry. There are 55 symmetry adapted cartesian basis functions of B2U symmetry. There are 55 symmetry adapted cartesian basis functions of B3U symmetry. There are 66 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 25 symmetry adapted basis functions of B2G symmetry. There are 25 symmetry adapted basis functions of B3G symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 36 symmetry adapted basis functions of B1U symmetry. There are 45 symmetry adapted basis functions of B2U symmetry. There are 45 symmetry adapted basis functions of B3U symmetry. 286 basis functions, 472 primitive gaussians, 348 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 587.5959212863 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 1.02D-03 NBF= 66 31 25 25 13 36 45 45 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 66 31 25 25 13 36 45 45 Defaulting to unpruned grid for atomic number 54. ExpMin= 1.70D-02 ExpMax= 5.30D+06 ExpMxC= 6.55D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (B1G) (B2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (A1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (B2G) (EU) (EU) (A2U) (EU) (EU) (B2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (A2G) (B1G) (A1G) (B1G) (EU) (EU) (A2U) (EU) (EU) (B1U) (B2G) (EU) (EU) (B2U) (A2U) (EG) (EG) (A1G) (EG) (EG) (A1G) (B1G) (EG) (EG) (B2U) (EU) (EU) (A2U) (B2G) (A2G) (A1U) (EU) (EU) (EU) (EU) (B1U) (EU) (EU) (B1G) (B1G) (A1G) (A1G) (A2G) (A2U) (B2U) (EU) (EU) (EG) (EG) (B2G) (A1G) (B1G) (EU) (EU) (EU) (EU) (B1G) (A1G) (B1U) (B2U) (EU) (EU) (A1G) (A2U) (A2G) (EU) (EU) (EG) (EG) (B1G) (A1G) (EG) (EG) (B1U) (B2G) (EU) (EU) (EG) (EG) (A1G) (A1U) (A2U) (EU) (EU) (B2G) (B1G) (B2U) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2U) (A1U) (EG) (EG) (B2G) (EU) (EU) (B1G) (A2G) (B1U) (EU) (EU) (A1G) (EG) (EG) (B1G) (B2G) (A1G) (EG) (EG) (A2U) (EU) (EU) (B2U) (B2G) (EG) (EG) (A2U) (A1G) (EU) (EU) (B2U) (A2G) (A1G) (B1G) (EU) (EU) (B1G) (EG) (EG) (A2G) (EU) (EU) (B2G) (A1G) (B1G) (EU) (EU) (B1G) (A1G) (B1U) (EU) (EU) (A2U) (B2U) (EU) (EU) (A2U) (A1U) (EG) (EG) (B2G) (A1G) (B2U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (B1G) (B1U) (A2G) (EG) (EG) (A2U) (EU) (EU) (B2U) (B2G) (A1G) (B1U) (A1G) (EU) (EU) (EG) (EG) (B2G) (A1U) (A2U) (EU) (EU) (B2U) (B1G) (EG) (EG) (A1G) (B1G) (EU) (EU) (B1G) (A2G) (EU) (EU) (EG) (EG) (A1G) (B2G) (EG) (EG) (A2G) (A1G) (B1G) (A2U) (EU) (EU) (B1G) (EU) (EU) (A1G) (A1G) (A1G) The electronic state of the initial guess is 1-A1G. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -7627.47529193 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (B2G) (A2U) (EU) (EU) (EU) (EU) (A1G) (B2U) (A2U) (EU) (EU) (EG) (EG) (B2G) (A1G) (A2G) (B1G) (A1G) (EU) (EU) (B1G) (EU) (EU) (A2U) (B1U) (B2U) (EU) (EU) (A2U) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (B1U) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (B2U) (A2U) (EU) (EU) (B2G) (A1U) (A2G) (A1G) (EU) (EU) (B2U) (A2U) (B1G) (B1G) (A1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (A1G) (EU) (EU) (B1G) (EU) (EU) (B1U) (B1G) (A1G) (EU) (EU) (B2U) (A2U) (EU) (EU) (A1G) (A2G) (EG) (EG) (B1G) (A1G) (EG) (EG) (B2G) (B1U) (EU) (EU) (B2G) (A2U) (A1U) (EG) (EG) (A1G) (EU) (EU) (B1G) (B2U) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2U) (EG) (EG) (A1U) (B2G) (EG) (EG) (EU) (EU) (B2G) (B1G) (B1U) (A1G) (EU) (EU) (A2G) (B1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (B2U) (A1G) (A1G) (B2G) (EG) (EG) (A2U) (B2U) (EU) (EU) (B1G) (A2G) (EU) (EU) (EG) (EG) (B1G) (A2G) (B2G) (EU) (EU) (A1G) (B1G) (EU) (EU) (B1G) (B1U) (A1G) (EU) (EU) (A2U) (B2U) (EU) (EU) (A1G) (EG) (EG) (A1U) (A2U) (EG) (EG) (B2G) (EU) (EU) (A2G) (B2U) (EU) (EU) (A2G) (B1G) (B1U) (EG) (EG) (A2U) (EU) (EU) (A1G) (B2G) (B2U) (B1U) (A1G) (EU) (EU) (EG) (EG) (B2G) (B1G) (EU) (EU) (A2U) (A1U) (B2U) (A1G) (EG) (EG) (B1G) (B1G) (EU) (EU) (EG) (EG) (A1G) (A2G) (EU) (EU) (B2G) (EG) (EG) (A2G) (A1G) (B1G) (A2U) (EU) (EU) (B1G) (EU) (EU) (A1G) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-187.17409-176.33963-176.33963-176.33845 Alpha occ. eigenvalues -- -39.88518 -35.26655 -35.26655 -35.26258 -26.76254 Alpha occ. eigenvalues -- -26.76247 -26.75974 -26.75974 -26.75887 -24.71940 Alpha occ. eigenvalues -- -24.71939 -24.71939 -24.71939 -7.81976 -6.10757 Alpha occ. eigenvalues -- -6.10757 -6.09496 -2.46294 -2.45170 -2.43780 Alpha occ. eigenvalues -- -2.43780 -2.43727 -1.22934 -1.20010 -1.20010 Alpha occ. eigenvalues -- -1.18519 -0.93486 -0.60788 -0.60788 -0.54111 Alpha occ. eigenvalues -- -0.47573 -0.47437 -0.45725 -0.45725 -0.45172 Alpha occ. eigenvalues -- -0.45172 -0.45045 -0.43405 -0.40801 -0.39176 Alpha virt. eigenvalues -- -0.19971 -0.19971 -0.01865 0.00753 0.01383 Alpha virt. eigenvalues -- 0.01383 0.05970 0.07844 0.08653 0.08653 Alpha virt. eigenvalues -- 0.10088 0.10196 0.10496 0.10496 0.14967 Alpha virt. eigenvalues -- 0.14967 0.15293 0.16657 0.16718 0.16954 Alpha virt. eigenvalues -- 0.16954 0.16955 0.16955 0.19951 0.20482 Alpha virt. eigenvalues -- 0.22635 0.29942 0.33385 0.35595 0.35595 Alpha virt. eigenvalues -- 0.36002 0.37565 0.37565 0.37810 0.39151 Alpha virt. eigenvalues -- 0.40802 0.41659 0.41659 0.43102 0.45553 Alpha virt. eigenvalues -- 0.52029 0.52029 0.57486 0.58242 0.58242 Alpha virt. eigenvalues -- 0.63764 0.65604 0.68700 0.70485 0.70485 Alpha virt. eigenvalues -- 0.72072 0.72072 0.75482 0.75482 0.75686 Alpha virt. eigenvalues -- 0.78552 0.78813 0.78813 0.79330 0.79567 Alpha virt. eigenvalues -- 0.80205 0.84106 0.84821 0.84821 0.88835 Alpha virt. eigenvalues -- 0.88973 0.89418 0.93802 0.98205 1.01242 Alpha virt. eigenvalues -- 1.01242 1.05771 1.08107 1.08107 1.10102 Alpha virt. eigenvalues -- 1.19008 1.31081 1.31081 1.33384 1.54482 Alpha virt. eigenvalues -- 1.54482 1.70996 1.75700 1.84137 1.91087 Alpha virt. eigenvalues -- 1.91087 1.91270 1.92779 2.02219 2.02219 Alpha virt. eigenvalues -- 2.13443 2.18982 2.23253 2.23253 2.29807 Alpha virt. eigenvalues -- 2.33847 2.37236 2.37236 2.42581 2.51842 Alpha virt. eigenvalues -- 2.53016 2.53016 2.56324 2.56576 2.56606 Alpha virt. eigenvalues -- 2.56782 2.56782 2.57748 2.59640 2.59640 Alpha virt. eigenvalues -- 2.60426 2.61447 2.65638 2.67725 2.68279 Alpha virt. eigenvalues -- 2.68279 2.69651 2.69651 2.70640 2.72952 Alpha virt. eigenvalues -- 2.72952 2.74157 2.74175 2.76828 2.76828 Alpha virt. eigenvalues -- 2.77895 2.77895 2.80784 2.81312 2.82141 Alpha virt. eigenvalues -- 2.85233 2.88979 2.88979 2.89504 2.94577 Alpha virt. eigenvalues -- 2.97712 2.97712 3.00286 3.13154 3.15454 Alpha virt. eigenvalues -- 3.15454 3.26320 3.28419 3.34056 3.35272 Alpha virt. eigenvalues -- 3.35522 3.35522 3.36816 3.36932 3.40788 Alpha virt. eigenvalues -- 3.40788 3.42377 3.46155 3.54992 3.54992 Alpha virt. eigenvalues -- 3.64977 3.64977 3.72578 3.75838 3.76797 Alpha virt. eigenvalues -- 3.82207 3.82207 4.11958 4.69197 6.25323 Alpha virt. eigenvalues -- 6.25323 6.30564 6.34134 6.41243 6.48874 Alpha virt. eigenvalues -- 6.48874 6.54149 6.65307 6.84267 6.84267 Alpha virt. eigenvalues -- 8.50531 8.50816 8.50816 8.51368 8.52290 Alpha virt. eigenvalues -- 8.53114 8.53114 8.53202 8.53369 8.53369 Alpha virt. eigenvalues -- 8.53570 8.53603 8.54918 8.54918 8.54982 Alpha virt. eigenvalues -- 8.55325 8.59155 8.63187 8.63187 8.72059 Alpha virt. eigenvalues -- 8.75724 8.75724 8.76345 8.77227 8.79341 Alpha virt. eigenvalues -- 8.84908 8.88947 8.89376 8.89376 8.91094 Alpha virt. eigenvalues -- 8.91094 8.91597 8.92326 8.92701 8.92701 Alpha virt. eigenvalues -- 8.94669 8.94760 8.95929 8.99261 8.99597 Alpha virt. eigenvalues -- 8.99597 9.00390 9.09805 9.09989 9.09989 Alpha virt. eigenvalues -- 9.13343 9.13343 9.15367 9.16380 9.18585 Alpha virt. eigenvalues -- 9.18585 9.22311 9.37501 9.37501 9.45834 Alpha virt. eigenvalues -- 9.64382 9.75234 35.46485 36.62772 36.62772 Alpha virt. eigenvalues -- 78.20712 78.21551 78.21551 78.35054 177.66856 Alpha virt. eigenvalues -- 3114.00926 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 57.871461 -1.040541 -1.040541 -1.040541 -1.040541 2 F -1.040541 10.273866 -0.133261 -0.133261 0.105873 3 F -1.040541 -0.133261 10.273866 0.105873 -0.133261 4 F -1.040541 -0.133261 0.105873 10.273866 -0.133261 5 F -1.040541 0.105873 -0.133261 -0.133261 10.273866 Mulliken charges: 1 1 Xe 0.290703 2 F -0.072676 3 F -0.072676 4 F -0.072676 5 F -0.072676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 0.290703 2 F -0.072676 3 F -0.072676 4 F -0.072676 5 F -0.072676 Electronic spatial extent (au): = 646.8033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6387 YY= -55.6387 ZZ= -46.1282 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1702 YY= -3.1702 ZZ= 6.3404 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.4592 YYYY= -331.4592 ZZZZ= -48.0456 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -100.1216 XXZZ= -58.0956 YYZZ= -58.0956 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.875959212863D+02 E-N=-1.916391749977D+04 KE= 7.579110632944D+03 Symmetry AG KE= 4.271795454421D+03 Symmetry B1G KE= 2.014325766230D+02 Symmetry B2G KE= 1.950276589809D+02 Symmetry B3G KE= 1.950276589809D+02 Symmetry AU KE=-9.222806876109D-21 Symmetry B1U KE= 8.539920839255D+02 Symmetry B2U KE= 9.309176000062D+02 Symmetry B3U KE= 9.309176000062D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.041712356 3 9 -0.041712356 0.000000000 0.000000000 4 9 0.041712356 0.000000000 0.000000000 5 9 0.000000000 0.000000000 0.041712356 ------------------------------------------------------------------- Cartesian Forces: Max 0.041712356 RMS 0.021540168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041712356 RMS 0.021540168 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 R4 0.00000 0.00000 0.00000 0.16708 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.12615 0.12615 0.16708 Eigenvalues --- 0.16708 0.16708 0.16708 0.25000 RFO step: Lambda=-3.45212468D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.07745967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.16D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 -0.04171 0.00000 -0.15000 -0.15000 3.68614 R2 3.83614 -0.04171 0.00000 -0.15000 -0.15000 3.68614 R3 3.83614 -0.04171 0.00000 -0.15000 -0.15000 3.68614 R4 3.83614 -0.04171 0.00000 -0.15000 -0.15000 3.68614 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.041712 0.000450 NO RMS Force 0.021540 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-1.750861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.950623 3 9 0 1.950623 0.000000 0.000000 4 9 0 -1.950623 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.950623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 1.950623 0.000000 3 F 1.950623 2.758598 0.000000 4 F 1.950623 2.758598 3.901247 0.000000 5 F 1.950623 3.901247 2.758598 2.758598 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.950623 0.000000 3 9 0 1.950623 0.000000 0.000000 4 9 0 -1.950623 0.000000 0.000000 5 9 0 0.000000 -1.950623 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4956121 3.4956121 1.7478060 Basis read from rwf: (5D, 7F) There are 87 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of B1G symmetry. There are 29 symmetry adapted cartesian basis functions of B2G symmetry. There are 29 symmetry adapted cartesian basis functions of B3G symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 43 symmetry adapted cartesian basis functions of B1U symmetry. There are 55 symmetry adapted cartesian basis functions of B2U symmetry. There are 55 symmetry adapted cartesian basis functions of B3U symmetry. There are 66 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 25 symmetry adapted basis functions of B2G symmetry. There are 25 symmetry adapted basis functions of B3G symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 36 symmetry adapted basis functions of B1U symmetry. There are 45 symmetry adapted basis functions of B2U symmetry. There are 45 symmetry adapted basis functions of B3U symmetry. 286 basis functions, 472 primitive gaussians, 348 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 611.5069206947 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 8.63D-04 NBF= 66 31 25 25 13 36 45 45 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 66 31 25 25 13 36 45 45 Defaulting to unpruned grid for atomic number 54. Initial guess from the checkpoint file: "/scratch/webmo-13362/110110/Gau-29148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B1G) (B1G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (A2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (A2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (B1U) (A1U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (B2U) (B2U) (B2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 1.70D-02 ExpMax= 5.30D+06 ExpMxC= 6.55D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -7627.49097255 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0063 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.008256702 3 9 -0.008256702 0.000000000 0.000000000 4 9 0.008256702 0.000000000 0.000000000 5 9 0.000000000 0.000000000 0.008256702 ------------------------------------------------------------------- Cartesian Forces: Max 0.008256702 RMS 0.004263743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008256702 RMS 0.004263743 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-02 DEPred=-1.75D-02 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.96D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18107 R2 0.01399 0.18107 R3 0.01399 0.01399 0.18107 R4 0.01399 0.01399 0.01399 0.18107 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.12615 0.12615 0.16708 Eigenvalues --- 0.16708 0.16708 0.22304 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.19610. Iteration 1 RMS(Cart)= 0.01519012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.44D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68614 -0.00826 -0.02942 0.00000 -0.02942 3.65673 R2 3.68614 -0.00826 -0.02942 0.00000 -0.02942 3.65673 R3 3.68614 -0.00826 -0.02942 0.00000 -0.02942 3.65673 R4 3.68614 -0.00826 -0.02942 0.00000 -0.02942 3.65673 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008257 0.000450 NO RMS Force 0.004264 0.000300 NO Maximum Displacement 0.029416 0.001800 NO RMS Displacement 0.015190 0.001200 NO Predicted change in Energy=-5.855240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.935057 3 9 0 1.935057 0.000000 0.000000 4 9 0 -1.935057 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.935057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 1.935057 0.000000 3 F 1.935057 2.736584 0.000000 4 F 1.935057 2.736584 3.870115 0.000000 5 F 1.935057 3.870115 2.736584 2.736584 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.935057 0.000000 3 9 0 1.935057 0.000000 0.000000 4 9 0 -1.935057 0.000000 0.000000 5 9 0 0.000000 -1.935057 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5520772 3.5520772 1.7760386 Basis read from rwf: (5D, 7F) There are 87 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of B1G symmetry. There are 29 symmetry adapted cartesian basis functions of B2G symmetry. There are 29 symmetry adapted cartesian basis functions of B3G symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 43 symmetry adapted cartesian basis functions of B1U symmetry. There are 55 symmetry adapted cartesian basis functions of B2U symmetry. There are 55 symmetry adapted cartesian basis functions of B3U symmetry. There are 66 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 25 symmetry adapted basis functions of B2G symmetry. There are 25 symmetry adapted basis functions of B3G symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 36 symmetry adapted basis functions of B1U symmetry. There are 45 symmetry adapted basis functions of B2U symmetry. There are 45 symmetry adapted basis functions of B3U symmetry. 286 basis functions, 472 primitive gaussians, 348 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 616.4260193039 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 8.36D-04 NBF= 66 31 25 25 13 36 45 45 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 66 31 25 25 13 36 45 45 Defaulting to unpruned grid for atomic number 54. Initial guess from the checkpoint file: "/scratch/webmo-13362/110110/Gau-29148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B1G) (B1G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (A2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (A2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (B1U) (A1U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (B2U) (B2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 1.70D-02 ExpMax= 5.30D+06 ExpMxC= 6.55D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. DSYEVD-2 returned Info= 2344 IAlg= 4 N= 66 NDim= 286 NE2= 937276 trying DSYEV. SCF Done: E(RB3LYP) = -7627.49146326 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0063 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000016639 3 9 0.000016639 0.000000000 0.000000000 4 9 -0.000016639 0.000000000 0.000000000 5 9 0.000000000 0.000000000 -0.000016639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016639 RMS 0.000008593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016639 RMS 0.000008593 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.91D-04 DEPred=-5.86D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 8.4853D-01 1.7649D-01 Trust test= 8.38D-01 RLast= 5.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19563 R2 0.02854 0.19563 R3 0.02854 0.02854 0.19563 R4 0.02854 0.02854 0.02854 0.19563 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.12615 0.12615 0.16708 Eigenvalues --- 0.16708 0.16708 0.25000 0.28126 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00194. Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.41D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65673 0.00002 0.00006 0.00000 0.00006 3.65679 R2 3.65673 0.00002 0.00006 0.00000 0.00006 3.65679 R3 3.65673 0.00002 0.00006 0.00000 0.00006 3.65679 R4 3.65673 0.00002 0.00006 0.00000 0.00006 3.65679 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.966339D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9351 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9351 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9351 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.935057 3 9 0 1.935057 0.000000 0.000000 4 9 0 -1.935057 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.935057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 1.935057 0.000000 3 F 1.935057 2.736584 0.000000 4 F 1.935057 2.736584 3.870115 0.000000 5 F 1.935057 3.870115 2.736584 2.736584 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.935057 0.000000 3 9 0 1.935057 0.000000 0.000000 4 9 0 -1.935057 0.000000 0.000000 5 9 0 0.000000 -1.935057 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5520772 3.5520772 1.7760386 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (A2G) (B1G) (A1G) (B1G) (EU) (EU) (EU) (EU) (A2U) (B1U) (B2U) (EU) (EU) (B2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1U) (A1G) (EU) (EU) (EG) (EG) (B1G) (EG) (EG) (B2U) (A2U) (B2G) (EU) (EU) (A2G) (A1U) (A1G) (EU) (EU) (B1G) (A2U) (B2U) (B1G) (A1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (A1G) (B1G) (EU) (EU) (EU) (EU) (B1U) (B1G) (A1G) (EU) (EU) (B2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A1G) (B1G) (EG) (EG) (B2G) (B1U) (EU) (EU) (A1U) (EG) (EG) (A2U) (B2G) (A1G) (EU) (EU) (B2U) (B1G) (A2G) (EU) (EU) (A2U) (EG) (EG) (B2U) (B2G) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (B1G) (B1U) (A1G) (B2G) (EU) (EU) (A2G) (B1G) (EG) (EG) (A1G) (A1G) (A2U) (EU) (EU) (B2U) (A2U) (B2G) (EG) (EG) (B2U) (B1G) (A1G) (EU) (EU) (A2G) (EU) (EU) (B1G) (EG) (EG) (A2G) (B2G) (EU) (EU) (A1G) (B1G) (EU) (EU) (B1G) (B1U) (A1G) (EU) (EU) (A2U) (B2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (B2G) (EU) (EU) (EG) (EG) (B2U) (A2G) (EU) (EU) (B1G) (A2G) (B1U) (EG) (EG) (A2U) (EU) (EU) (A1G) (B2G) (B1U) (B2U) (A1G) (EG) (EG) (B2G) (A1G) (EU) (EU) (A2U) (B1G) (A1U) (B2U) (EG) (EG) (EU) (EU) (B1G) (B1G) (EU) (EU) (EG) (EG) (A1G) (A2G) (EU) (EU) (B2G) (EG) (EG) (A2G) (A1G) (B1G) (A2U) (EU) (EU) (B1G) (EU) (EU) (A1G) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-187.14642-176.31166-176.31166-176.31039 Alpha occ. eigenvalues -- -39.85938 -35.24084 -35.24084 -35.23635 -26.73655 Alpha occ. eigenvalues -- -26.73649 -26.73341 -26.73341 -26.73243 -24.71627 Alpha occ. eigenvalues -- -24.71627 -24.71627 -24.71627 -7.79991 -6.08851 Alpha occ. eigenvalues -- -6.08851 -6.07456 -2.44918 -2.43642 -2.42079 Alpha occ. eigenvalues -- -2.42079 -2.41986 -1.25520 -1.21689 -1.21689 Alpha occ. eigenvalues -- -1.19409 -0.91224 -0.61993 -0.61993 -0.55210 Alpha occ. eigenvalues -- -0.48937 -0.48364 -0.46538 -0.46538 -0.45954 Alpha occ. eigenvalues -- -0.45954 -0.45693 -0.43608 -0.39490 -0.37485 Alpha virt. eigenvalues -- -0.15369 -0.15369 -0.01576 0.00788 0.01465 Alpha virt. eigenvalues -- 0.01465 0.06263 0.08056 0.09299 0.09299 Alpha virt. eigenvalues -- 0.10211 0.10219 0.10681 0.10681 0.14954 Alpha virt. eigenvalues -- 0.15163 0.15163 0.16964 0.17059 0.17209 Alpha virt. eigenvalues -- 0.17209 0.17886 0.17886 0.21642 0.22780 Alpha virt. eigenvalues -- 0.23049 0.30574 0.32754 0.35798 0.36035 Alpha virt. eigenvalues -- 0.36035 0.37908 0.37908 0.37910 0.38458 Alpha virt. eigenvalues -- 0.42861 0.43258 0.43258 0.44729 0.45092 Alpha virt. eigenvalues -- 0.52260 0.52260 0.58732 0.60947 0.60947 Alpha virt. eigenvalues -- 0.66346 0.68897 0.71414 0.71414 0.72451 Alpha virt. eigenvalues -- 0.72451 0.73269 0.75489 0.75489 0.75818 Alpha virt. eigenvalues -- 0.78715 0.79525 0.79922 0.79922 0.80660 Alpha virt. eigenvalues -- 0.81759 0.86356 0.86705 0.86705 0.91330 Alpha virt. eigenvalues -- 0.91496 0.92723 0.95254 0.96428 1.06135 Alpha virt. eigenvalues -- 1.06135 1.13533 1.14462 1.14462 1.15114 Alpha virt. eigenvalues -- 1.18921 1.27902 1.30867 1.30867 1.63049 Alpha virt. eigenvalues -- 1.63049 1.73410 1.79978 1.87254 1.94964 Alpha virt. eigenvalues -- 1.94964 1.96026 1.97363 2.03584 2.03584 Alpha virt. eigenvalues -- 2.17380 2.18146 2.18146 2.18700 2.32166 Alpha virt. eigenvalues -- 2.33867 2.34407 2.34407 2.40037 2.50724 Alpha virt. eigenvalues -- 2.53119 2.53119 2.54380 2.55220 2.55220 Alpha virt. eigenvalues -- 2.56094 2.57115 2.58744 2.61117 2.61117 Alpha virt. eigenvalues -- 2.62282 2.64118 2.65923 2.68553 2.68553 Alpha virt. eigenvalues -- 2.68563 2.71694 2.71694 2.73923 2.78138 Alpha virt. eigenvalues -- 2.78365 2.79071 2.79071 2.80779 2.80779 Alpha virt. eigenvalues -- 2.83307 2.83307 2.84603 2.88847 2.89493 Alpha virt. eigenvalues -- 2.93691 2.94354 2.94354 2.94794 3.01791 Alpha virt. eigenvalues -- 3.07666 3.07666 3.08471 3.15534 3.22747 Alpha virt. eigenvalues -- 3.28144 3.28144 3.35540 3.35785 3.36301 Alpha virt. eigenvalues -- 3.37340 3.37340 3.41429 3.46332 3.47216 Alpha virt. eigenvalues -- 3.47287 3.47287 3.60533 3.61898 3.61898 Alpha virt. eigenvalues -- 3.74443 3.79515 3.79515 3.89822 3.90193 Alpha virt. eigenvalues -- 3.95044 3.95044 4.31334 4.93311 6.29456 Alpha virt. eigenvalues -- 6.29456 6.35103 6.39653 6.41554 6.52144 Alpha virt. eigenvalues -- 6.52144 6.59502 6.73727 6.95857 6.95857 Alpha virt. eigenvalues -- 8.49733 8.50241 8.50241 8.51062 8.51791 Alpha virt. eigenvalues -- 8.52411 8.53038 8.53038 8.53472 8.53472 Alpha virt. eigenvalues -- 8.53760 8.54247 8.56648 8.56648 8.58610 Alpha virt. eigenvalues -- 8.60256 8.61351 8.68301 8.68301 8.77155 Alpha virt. eigenvalues -- 8.80770 8.80770 8.82838 8.82964 8.84266 Alpha virt. eigenvalues -- 8.84335 8.89425 8.91350 8.91350 8.91744 Alpha virt. eigenvalues -- 8.93292 8.93333 8.93333 8.94073 8.95264 Alpha virt. eigenvalues -- 8.96158 8.96803 8.99300 8.99300 9.00740 Alpha virt. eigenvalues -- 9.00740 9.05372 9.11344 9.12735 9.12735 Alpha virt. eigenvalues -- 9.17543 9.17543 9.20384 9.22037 9.22831 Alpha virt. eigenvalues -- 9.22831 9.30796 9.48087 9.48087 9.56409 Alpha virt. eigenvalues -- 9.78614 9.92546 35.54452 36.92547 36.92547 Alpha virt. eigenvalues -- 78.29236 78.30164 78.30164 78.38396 177.94292 Alpha virt. eigenvalues -- 3114.32293 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 60.155950 -1.503095 -1.503095 -1.503095 -1.503095 2 F -1.503095 10.758710 -0.219497 -0.219497 0.147487 3 F -1.503095 -0.219497 10.758710 0.147487 -0.219497 4 F -1.503095 -0.219497 0.147487 10.758710 -0.219497 5 F -1.503095 0.147487 -0.219497 -0.219497 10.758710 Mulliken charges: 1 1 Xe -0.143568 2 F 0.035892 3 F 0.035892 4 F 0.035892 5 F 0.035892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe -0.143568 2 F 0.035892 3 F 0.035892 4 F 0.035892 5 F 0.035892 Electronic spatial extent (au): = 596.8622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6225 YY= -54.6225 ZZ= -46.0826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8467 YY= -2.8467 ZZ= 5.6933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.5548 YYYY= -303.5548 ZZZZ= -48.2517 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.4598 XXZZ= -53.6940 YYZZ= -53.6940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.164260193039D+02 E-N=-1.922323600109D+04 KE= 7.579953461444D+03 Symmetry AG KE= 4.272251161483D+03 Symmetry B1G KE= 2.014208949452D+02 Symmetry B2G KE= 1.949947629122D+02 Symmetry B3G KE= 1.949947629122D+02 Symmetry AU KE=-2.626706879723D-20 Symmetry B1U KE= 8.540603393296D+02 Symmetry B2U KE= 9.311157699310D+02 Symmetry B3U KE= 9.311157699310D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Xe F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,3,A3,2,D2,0 Variables: B1=1.93505738 B2=1.93505738 B3=1.93505738 B4=1.93505738 A1=90. A2=90. A3=90. D1=180. D2=180. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\Gen\F4Xe1\BESSELMAN\22-Apr-2017\0\\# N B3LYP/gen OPT FREQ\\F4Xe B3LYP/ATZP\\0,1\Xe,0.,0.,0.\F,0.,0.,1.93505 73838\F,1.9350573838,0.,0.\F,-1.9350573838,0.,0.\F,0.,0.,-1.9350573838 \\Version=EM64L-G09RevD.01\State=1-A1G\HF=-7627.4914633\RMSD=7.337e-09 \RMSF=8.593e-06\Dipole=0.,0.,0.\Quadrupole=-2.1164204,4.2328408,-2.116 4204,0.,0.,0.\PG=D04H [O(Xe1),2C2'(F1.F1)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 18 minutes 47.8 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 12:30:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "/scratch/webmo-13362/110110/Gau-29148.chk" --------------- F4Xe B3LYP/ATZP --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Xe,0,0.,0.,0. F,0,0.,0.,1.9350573838 F,0,1.9350573838,0.,0. F,0,-1.9350573838,0.,0. F,0,0.,0.,-1.9350573838 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9351 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9351 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9351 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9351 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A5 L(2,1,5,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A6 L(3,1,4,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A7 L(2,1,5,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(3,1,4,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.935057 3 9 0 1.935057 0.000000 0.000000 4 9 0 -1.935057 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.935057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 1.935057 0.000000 3 F 1.935057 2.736584 0.000000 4 F 1.935057 2.736584 3.870115 0.000000 5 F 1.935057 3.870115 2.736584 2.736584 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.935057 0.000000 3 9 0 1.935057 0.000000 0.000000 4 9 0 -1.935057 0.000000 0.000000 5 9 0 0.000000 -1.935057 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5520772 3.5520772 1.7760386 Basis read from chk: "/scratch/webmo-13362/110110/Gau-29148.chk" (5D, 7F) There are 87 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of B1G symmetry. There are 29 symmetry adapted cartesian basis functions of B2G symmetry. There are 29 symmetry adapted cartesian basis functions of B3G symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 43 symmetry adapted cartesian basis functions of B1U symmetry. There are 55 symmetry adapted cartesian basis functions of B2U symmetry. There are 55 symmetry adapted cartesian basis functions of B3U symmetry. There are 66 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 25 symmetry adapted basis functions of B2G symmetry. There are 25 symmetry adapted basis functions of B3G symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 36 symmetry adapted basis functions of B1U symmetry. There are 45 symmetry adapted basis functions of B2U symmetry. There are 45 symmetry adapted basis functions of B3U symmetry. 286 basis functions, 472 primitive gaussians, 348 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 616.4260193039 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 8.36D-04 NBF= 66 31 25 25 13 36 45 45 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 66 31 25 25 13 36 45 45 Defaulting to unpruned grid for atomic number 54. Initial guess from the checkpoint file: "/scratch/webmo-13362/110110/Gau-29148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (A2G) (B1G) (A1G) (B1G) (EU) (EU) (EU) (EU) (A2U) (B1U) (B2U) (EU) (EU) (B2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1U) (A1G) (EU) (EU) (EG) (EG) (B1G) (EG) (EG) (B2U) (A2U) (B2G) (EU) (EU) (A2G) (A1U) (A1G) (EU) (EU) (B1G) (A2U) (B2U) (B1G) (A1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (A1G) (B1G) (EU) (EU) (EU) (EU) (B1U) (B1G) (A1G) (EU) (EU) (B2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A1G) (B1G) (EG) (EG) (B2G) (B1U) (EU) (EU) (A1U) (EG) (EG) (A2U) (B2G) (A1G) (EU) (EU) (B2U) (B1G) (A2G) (EU) (EU) (A2U) (EG) (EG) (B2U) (B2G) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (B1G) (B1U) (A1G) (B2G) (EU) (EU) (A2G) (B1G) (EG) (EG) (A1G) (A1G) (A2U) (EU) (EU) (B2U) (A2U) (B2G) (EG) (EG) (B2U) (B1G) (A1G) (EU) (EU) (A2G) (EU) (EU) (B1G) (EG) (EG) (A2G) (B2G) (EU) (EU) (A1G) (B1G) (EU) (EU) (B1G) (B1U) (A1G) (EU) (EU) (A2U) (B2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (B2G) (EU) (EU) (EG) (EG) (B2U) (A2G) (EU) (EU) (B1G) (A2G) (B1U) (EG) (EG) (A2U) (EU) (EU) (A1G) (B2G) (B1U) (B2U) (A1G) (EG) (EG) (B2G) (A1G) (EU) (EU) (A2U) (B1G) (A1U) (B2U) (EG) (EG) (EU) (EU) (B1G) (B1G) (EU) (EU) (EG) (EG) (A1G) (A2G) (EU) (EU) (B2G) (EG) (EG) (A2G) (A1G) (B1G) (A2U) (EU) (EU) (B1G) (EU) (EU) (A1G) (A1G) (A1G) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -7627.49146326 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 286 NBasis= 286 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 286 NOA= 45 NOB= 45 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.23838168D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 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 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.20D-13 1.11D-08 XBig12= 8.10D+01 6.80D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.20D-13 1.11D-08 XBig12= 4.48D+01 1.46D+00. 9 vectors produced by pass 2 Test12= 1.20D-13 1.11D-08 XBig12= 1.01D+00 4.11D-01. 9 vectors produced by pass 3 Test12= 1.20D-13 1.11D-08 XBig12= 2.10D-01 2.55D-01. 9 vectors produced by pass 4 Test12= 1.20D-13 1.11D-08 XBig12= 2.24D-03 2.08D-02. 9 vectors produced by pass 5 Test12= 1.20D-13 1.11D-08 XBig12= 3.65D-05 1.64D-03. 9 vectors produced by pass 6 Test12= 1.20D-13 1.11D-08 XBig12= 1.05D-06 3.19D-04. 8 vectors produced by pass 7 Test12= 1.20D-13 1.11D-08 XBig12= 1.71D-08 4.79D-05. 4 vectors produced by pass 8 Test12= 1.20D-13 1.11D-08 XBig12= 1.82D-10 3.62D-06. 3 vectors produced by pass 9 Test12= 1.20D-13 1.11D-08 XBig12= 8.76D-12 7.78D-07. 1 vectors produced by pass 10 Test12= 1.20D-13 1.11D-08 XBig12= 1.38D-13 9.92D-08. 1 vectors produced by pass 11 Test12= 1.20D-13 1.11D-08 XBig12= 2.21D-15 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 80 with 9 vectors. Isotropic polarizability for W= 0.000000 45.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (A2G) (B1G) (A1G) (B1G) (EU) (EU) (EU) (EU) (A2U) (B1U) (B2U) (EU) (EU) (B2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1U) (A1G) (EU) (EU) (EG) (EG) (B1G) (EG) (EG) (B2U) (A2U) (B2G) (EU) (EU) (A2G) (A1U) (A1G) (EU) (EU) (B1G) (A2U) (B2U) (B1G) (A1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (A1G) (B1G) (EU) (EU) (EU) (EU) (B1U) (B1G) (A1G) (EU) (EU) (B2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A1G) (B1G) (EG) (EG) (B2G) (B1U) (EU) (EU) (A1U) (EG) (EG) (A2U) (B2G) (A1G) (EU) (EU) (B2U) (B1G) (A2G) (EU) (EU) (A2U) (EG) (EG) (B2U) (B2G) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (B1G) (B1U) (A1G) (B2G) (EU) (EU) (A2G) (B1G) (EG) (EG) (A1G) (A1G) (A2U) (EU) (EU) (B2U) (A2U) (B2G) (EG) (EG) (B2U) (B1G) (A1G) (EU) (EU) (A2G) (EU) (EU) (B1G) (EG) (EG) (A2G) (B2G) (EU) (EU) (A1G) (B1G) (EU) (EU) (B1G) (B1U) (A1G) (EU) (EU) (A2U) (B2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (B2G) (EU) (EU) (EG) (EG) (B2U) (A2G) (EU) (EU) (B1G) (A2G) (B1U) (EG) (EG) (A2U) (EU) (EU) (A1G) (B2G) (B1U) (B2U) (A1G) (EG) (EG) (B2G) (A1G) (EU) (EU) (A2U) (B1G) (A1U) (B2U) (EG) (EG) (EU) (EU) (B1G) (B1G) (EU) (EU) (EG) (EG) (A1G) (A2G) (EU) (EU) (B2G) (EG) (EG) (A2G) (A1G) (B1G) (A2U) (EU) (EU) (B1G) (EU) (EU) (A1G) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-187.14642-176.31166-176.31166-176.31039 Alpha occ. eigenvalues -- -39.85938 -35.24084 -35.24084 -35.23635 -26.73655 Alpha occ. eigenvalues -- -26.73649 -26.73341 -26.73341 -26.73243 -24.71627 Alpha occ. eigenvalues -- -24.71627 -24.71627 -24.71627 -7.79991 -6.08851 Alpha occ. eigenvalues -- -6.08851 -6.07456 -2.44918 -2.43642 -2.42079 Alpha occ. eigenvalues -- -2.42079 -2.41986 -1.25520 -1.21689 -1.21689 Alpha occ. eigenvalues -- -1.19409 -0.91224 -0.61993 -0.61993 -0.55210 Alpha occ. eigenvalues -- -0.48937 -0.48364 -0.46538 -0.46538 -0.45954 Alpha occ. eigenvalues -- -0.45954 -0.45693 -0.43608 -0.39490 -0.37485 Alpha virt. eigenvalues -- -0.15369 -0.15369 -0.01576 0.00788 0.01465 Alpha virt. eigenvalues -- 0.01465 0.06263 0.08056 0.09299 0.09299 Alpha virt. eigenvalues -- 0.10211 0.10219 0.10681 0.10681 0.14954 Alpha virt. eigenvalues -- 0.15163 0.15163 0.16964 0.17059 0.17209 Alpha virt. eigenvalues -- 0.17209 0.17886 0.17886 0.21642 0.22780 Alpha virt. eigenvalues -- 0.23049 0.30574 0.32754 0.35798 0.36035 Alpha virt. eigenvalues -- 0.36035 0.37908 0.37908 0.37910 0.38458 Alpha virt. eigenvalues -- 0.42861 0.43258 0.43258 0.44729 0.45092 Alpha virt. eigenvalues -- 0.52260 0.52260 0.58732 0.60947 0.60947 Alpha virt. eigenvalues -- 0.66346 0.68897 0.71414 0.71414 0.72451 Alpha virt. eigenvalues -- 0.72451 0.73269 0.75489 0.75489 0.75818 Alpha virt. eigenvalues -- 0.78715 0.79525 0.79922 0.79922 0.80660 Alpha virt. eigenvalues -- 0.81759 0.86356 0.86705 0.86705 0.91330 Alpha virt. eigenvalues -- 0.91496 0.92723 0.95254 0.96428 1.06135 Alpha virt. eigenvalues -- 1.06135 1.13533 1.14462 1.14462 1.15114 Alpha virt. eigenvalues -- 1.18921 1.27902 1.30867 1.30867 1.63049 Alpha virt. eigenvalues -- 1.63049 1.73410 1.79978 1.87254 1.94964 Alpha virt. eigenvalues -- 1.94964 1.96026 1.97363 2.03584 2.03584 Alpha virt. eigenvalues -- 2.17380 2.18146 2.18146 2.18700 2.32166 Alpha virt. eigenvalues -- 2.33867 2.34407 2.34407 2.40037 2.50724 Alpha virt. eigenvalues -- 2.53119 2.53119 2.54380 2.55220 2.55220 Alpha virt. eigenvalues -- 2.56094 2.57115 2.58744 2.61117 2.61117 Alpha virt. eigenvalues -- 2.62282 2.64118 2.65923 2.68553 2.68553 Alpha virt. eigenvalues -- 2.68563 2.71694 2.71694 2.73923 2.78138 Alpha virt. eigenvalues -- 2.78365 2.79071 2.79071 2.80779 2.80779 Alpha virt. eigenvalues -- 2.83307 2.83307 2.84603 2.88847 2.89493 Alpha virt. eigenvalues -- 2.93691 2.94354 2.94354 2.94794 3.01791 Alpha virt. eigenvalues -- 3.07666 3.07666 3.08471 3.15534 3.22747 Alpha virt. eigenvalues -- 3.28144 3.28144 3.35540 3.35785 3.36301 Alpha virt. eigenvalues -- 3.37340 3.37340 3.41429 3.46332 3.47216 Alpha virt. eigenvalues -- 3.47287 3.47287 3.60533 3.61898 3.61898 Alpha virt. eigenvalues -- 3.74443 3.79515 3.79515 3.89822 3.90193 Alpha virt. eigenvalues -- 3.95044 3.95044 4.31334 4.93311 6.29456 Alpha virt. eigenvalues -- 6.29456 6.35103 6.39653 6.41554 6.52144 Alpha virt. eigenvalues -- 6.52144 6.59502 6.73727 6.95857 6.95857 Alpha virt. eigenvalues -- 8.49733 8.50241 8.50241 8.51062 8.51791 Alpha virt. eigenvalues -- 8.52411 8.53038 8.53038 8.53472 8.53472 Alpha virt. eigenvalues -- 8.53760 8.54247 8.56648 8.56648 8.58610 Alpha virt. eigenvalues -- 8.60256 8.61351 8.68301 8.68301 8.77155 Alpha virt. eigenvalues -- 8.80770 8.80770 8.82838 8.82964 8.84266 Alpha virt. eigenvalues -- 8.84335 8.89425 8.91350 8.91350 8.91744 Alpha virt. eigenvalues -- 8.93292 8.93333 8.93333 8.94073 8.95264 Alpha virt. eigenvalues -- 8.96158 8.96803 8.99300 8.99300 9.00740 Alpha virt. eigenvalues -- 9.00740 9.05372 9.11344 9.12735 9.12735 Alpha virt. eigenvalues -- 9.17543 9.17543 9.20384 9.22037 9.22831 Alpha virt. eigenvalues -- 9.22831 9.30796 9.48087 9.48087 9.56409 Alpha virt. eigenvalues -- 9.78614 9.92546 35.54452 36.92547 36.92547 Alpha virt. eigenvalues -- 78.29236 78.30164 78.30164 78.38396 177.94292 Alpha virt. eigenvalues -- 3114.32293 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 60.155949 -1.503095 -1.503095 -1.503095 -1.503095 2 F -1.503095 10.758710 -0.219497 -0.219497 0.147488 3 F -1.503095 -0.219497 10.758710 0.147488 -0.219497 4 F -1.503095 -0.219497 0.147488 10.758710 -0.219497 5 F -1.503095 0.147488 -0.219497 -0.219497 10.758710 Mulliken charges: 1 1 Xe -0.143568 2 F 0.035892 3 F 0.035892 4 F 0.035892 5 F 0.035892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe -0.143568 2 F 0.035892 3 F 0.035892 4 F 0.035892 5 F 0.035892 APT charges: 1 1 Xe 2.593150 2 F -0.648287 3 F -0.648287 4 F -0.648287 5 F -0.648287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Xe 2.593150 2 F -0.648287 3 F -0.648287 4 F -0.648287 5 F -0.648287 Electronic spatial extent (au): = 596.8622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6225 YY= -54.6225 ZZ= -46.0826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8467 YY= -2.8467 ZZ= 5.6933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.5548 YYYY= -303.5548 ZZZZ= -48.2517 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.4598 XXZZ= -53.6940 YYZZ= -53.6940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.164260193039D+02 E-N=-1.922323599744D+04 KE= 7.579953461437D+03 Symmetry AG KE= 4.272251161439D+03 Symmetry B1G KE= 2.014208949719D+02 Symmetry B2G KE= 1.949947629343D+02 Symmetry B3G KE= 1.949947629343D+02 Symmetry AU KE=-3.771940393497D-20 Symmetry B1U KE= 8.540603393606D+02 Symmetry B2U KE= 9.311157698986D+02 Symmetry B3U KE= 9.311157698986D+02 Exact polarizability: 54.361 0.000 54.361 0.000 0.000 26.992 Approx polarizability: 107.301 0.000 107.301 0.000 0.000 38.372 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Full mass-weighted force constant matrix: Low frequencies --- 0.0212 0.0285 0.0295 98.4119 98.4119 105.0529 Low frequencies --- 178.1398 190.3021 190.3021 Diagonal vibrational polarizability: 18.0035517 18.0035517 9.5817590 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 B2U EU EU Frequencies -- 178.1398 190.3021 190.3021 Red. masses -- 18.9984 21.0951 21.0951 Frc consts -- 0.3552 0.4501 0.4501 IR Inten -- 0.0000 1.0014 1.0014 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 2 9 0.00 0.00 0.50 -0.01 0.20 0.00 0.67 0.00 0.00 3 9 0.00 0.00 -0.50 0.00 -0.67 0.00 -0.20 -0.01 0.00 4 9 0.00 0.00 -0.50 0.00 -0.67 0.00 -0.20 -0.01 0.00 5 9 0.00 0.00 0.50 -0.01 0.20 0.00 0.67 0.00 0.00 4 5 6 B2G A2U B1G Frequencies -- 250.6584 301.6500 602.2959 Red. masses -- 18.9984 27.6495 18.9984 Frc consts -- 0.7033 1.4823 4.0606 IR Inten -- 0.0000 32.3980 0.0000 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 2 9 0.50 0.00 0.00 0.00 0.00 -0.48 0.00 -0.50 0.00 3 9 0.00 0.50 0.00 0.00 0.00 -0.48 0.50 0.00 0.00 4 9 0.00 -0.50 0.00 0.00 0.00 -0.48 -0.50 0.00 0.00 5 9 -0.50 0.00 0.00 0.00 0.00 -0.48 0.00 0.50 0.00 7 8 9 A1G EU EU Frequencies -- 636.9290 673.0911 673.0911 Red. masses -- 18.9984 24.1554 24.1554 Frc consts -- 4.5410 6.4478 6.4478 IR Inten -- 0.0000 290.5636 290.5636 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.00 0.21 -0.05 0.00 0.05 0.21 0.00 2 9 0.00 0.50 0.00 -0.05 0.15 0.00 -0.01 -0.67 0.00 3 9 0.50 0.00 0.00 -0.67 0.01 0.00 -0.15 -0.05 0.00 4 9 -0.50 0.00 0.00 -0.67 0.01 0.00 -0.15 -0.05 0.00 5 9 0.00 -0.50 0.00 -0.05 0.15 0.00 -0.01 -0.67 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 54 and mass 131.90420 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 207.89781 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 508.08051 508.080511016.16101 X 0.20436 0.97890 0.00000 Y 0.97890 -0.20436 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17047 0.17047 0.08524 Rotational constants (GHZ): 3.55208 3.55208 1.77604 Zero-point vibrational energy 22109.7 (Joules/Mol) 5.28435 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 256.30 273.80 273.80 360.64 434.01 (Kelvin) 866.57 916.40 968.43 968.43 Zero-point correction= 0.008421 (Hartree/Particle) Thermal correction to Energy= 0.014453 Thermal correction to Enthalpy= 0.015397 Thermal correction to Gibbs Free Energy= -0.020845 Sum of electronic and zero-point Energies= -7627.483042 Sum of electronic and thermal Energies= -7627.477011 Sum of electronic and thermal Enthalpies= -7627.476066 Sum of electronic and thermal Free Energies= -7627.512308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.069 18.714 76.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.900 Rotational 0.889 2.981 22.932 Vibrational 7.292 12.753 11.447 Vibration 1 0.629 1.869 2.348 Vibration 2 0.634 1.853 2.225 Vibration 3 0.634 1.853 2.225 Vibration 4 0.663 1.762 1.726 Vibration 5 0.694 1.671 1.408 Vibration 6 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.387366D+10 9.588122 22.077466 Total V=0 0.289451D+14 13.461575 30.996423 Vib (Bot) 0.143457D-02 -2.843279 -6.546891 Vib (Bot) 1 0.112821D+01 0.052390 0.120632 Vib (Bot) 2 0.105158D+01 0.021843 0.050296 Vib (Bot) 3 0.105158D+01 0.021843 0.050296 Vib (Bot) 4 0.778393D+00 -0.108801 -0.250524 Vib (Bot) 5 0.629868D+00 -0.200750 -0.462244 Vib (Bot) 6 0.247332D+00 -0.606720 -1.397024 Vib (V=0) 0.107195D+02 1.030175 2.372066 Vib (V=0) 1 0.173404D+01 0.239059 0.550455 Vib (V=0) 2 0.166440D+01 0.221258 0.509464 Vib (V=0) 3 0.166440D+01 0.221258 0.509464 Vib (V=0) 4 0.142515D+01 0.153859 0.354275 Vib (V=0) 5 0.130420D+01 0.115343 0.265588 Vib (V=0) 6 0.105783D+01 0.024415 0.056219 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.117823D+09 8.071230 18.584694 Rotational 0.229177D+05 4.360170 10.039663 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000016706 3 9 0.000016706 0.000000000 0.000000000 4 9 -0.000016706 0.000000000 0.000000000 5 9 0.000000000 0.000000000 -0.000016706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016706 RMS 0.000008627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016706 RMS 0.000008627 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. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26056 R2 0.00771 0.26056 R3 0.00771 0.01568 0.26056 R4 0.01568 0.00771 0.00771 0.26056 A1 -0.00572 -0.00572 0.00572 0.00572 0.05666 A2 -0.00572 0.00572 -0.00572 0.00572 -0.03776 A3 0.00572 -0.00572 0.00572 -0.00572 -0.03776 A4 0.00572 0.00572 -0.00572 -0.00572 0.01885 A5 0.00000 0.01144 -0.01144 0.00000 -0.01890 A6 0.01144 0.00000 0.00000 -0.01144 -0.01890 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.05666 A3 0.01885 0.05666 A4 -0.03776 -0.03776 0.05666 A5 0.01890 -0.01890 0.01890 0.03780 A6 -0.01890 0.01890 0.01890 0.00000 0.03780 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.02390 A8 -0.01389 0.09558 D1 -0.02390 0.01389 0.02390 D2 0.02390 -0.01389 -0.02390 0.02390 D3 0.00982 -0.06759 -0.00982 0.00982 0.04779 ITU= 0 Eigenvalues --- 0.06113 0.07257 0.07257 0.15102 0.15392 Eigenvalues --- 0.24793 0.24793 0.26081 0.29167 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65673 0.00002 0.00000 0.00006 0.00006 3.65679 R2 3.65673 0.00002 0.00000 0.00006 0.00006 3.65679 R3 3.65673 0.00002 0.00000 0.00006 0.00006 3.65679 R4 3.65673 0.00002 0.00000 0.00006 0.00006 3.65679 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.913779D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9351 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9351 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9351 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\Gen\F4Xe1\BESSELMAN\22-Apr-2017\0\\# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\F4X e B3LYP/ATZP\\0,1\Xe,0.,0.,0.\F,0.,0.,1.9350573838\F,1.9350573838,0.,0 .\F,-1.9350573838,0.,0.\F,0.,0.,-1.9350573838\\Version=EM64L-G09RevD.0 1\State=1-A1G\HF=-7627.4914633\RMSD=3.560e-09\RMSF=8.627e-06\ZeroPoint =0.0084212\Thermal=0.0144527\Dipole=0.,0.,0.\DipoleDeriv=3.2568076,0., 0.,0.,1.2658338,0.,0.,0.,3.2568076,-0.2013023,0.,0.,0.,-0.3164584,0.,0 .,0.,-1.4271015,-1.4271015,0.,0.,0.,-0.3164584,0.,0.,0.,-0.2013023,-1. 4271015,0.,0.,0.,-0.3164584,0.,0.,0.,-0.2013023,-0.2013023,0.,0.,0.,-0 .3164584,0.,0.,0.,-1.4271015\Polar=54.36056,0.,26.9915406,0.,0.,54.360 56\PG=D04H [O(Xe1),2C2'(F1.F1)]\NImag=0\\0.58504446,0.,0.16602900,0.,0 .,0.58504446,-0.03512278,0.,0.,0.02458286,0.,-0.04150725,0.,0.,0.01956 225,0.,0.,-0.25739946,0.,0.,0.26056487,-0.25739946,0.,0.,0.00625527,0. ,0.00771417,0.26056487,0.,-0.04150725,0.,0.,0.00467293,0.,0.,0.0195622 5,0.,0.,-0.03512278,0.00930945,0.,0.00625527,0.,0.,0.02458286,-0.25739 946,0.,0.,0.00625527,0.,-0.00771417,-0.01567595,0.,0.,0.26056487,0.,-0 .04150725,0.,0.,0.00467293,0.,0.,0.01259913,0.,0.,0.01956225,0.,0.,-0. 03512278,-0.00930945,0.,0.00625527,0.,0.,-0.00197063,0.,0.,0.02458286, -0.03512278,0.,0.,-0.00197063,0.,0.,0.00625527,0.,-0.00930945,0.006255 27,0.,0.00930945,0.02458286,0.,-0.04150725,0.,0.,0.01259913,0.,0.,0.00 467293,0.,0.,0.00467293,0.,0.,0.01956225,0.,0.,-0.25739946,0.,0.,-0.01 567595,-0.00771417,0.,0.00625527,0.00771417,0.,0.00625527,0.,0.,0.2605 6487\\0.,0.,0.,0.,0.,-0.00001671,-0.00001671,0.,0.,0.00001671,0.,0.,0. ,0.,0.00001671\\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 34 minutes 39.1 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 12:33:08 2017.