Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10164. 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. 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 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: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2019 ****************************************** %chk=H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt freq b3lyp/lanl2dz geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- SbF5 Test --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Sb -0.54326 0.12072 0. F 1.16674 0.12072 0. F -0.54326 0.12072 -1.71 F -0.54326 0.12072 1.71 F -1.39826 1.60163 0. F -1.39826 -1.36018 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.71 estimate D2E/DX2 ! ! R2 R(1,3) 1.71 estimate D2E/DX2 ! ! R3 R(1,4) 1.71 estimate D2E/DX2 ! ! R4 R(1,5) 1.71 estimate D2E/DX2 ! ! R5 R(1,6) 1.71 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(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.166740 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.710000 4 9 0 -0.543260 0.120724 1.710000 5 9 0 -1.398260 1.601628 0.000000 6 9 0 -1.398260 -1.360179 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.710000 0.000000 3 F 1.710000 2.418305 0.000000 4 F 1.710000 2.418305 3.420000 0.000000 5 F 1.710000 2.961807 2.418305 2.418305 0.000000 6 F 1.710000 2.961807 2.418305 2.418305 2.961807 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.710000 0.000000 3 9 0 0.000000 0.000000 1.710000 4 9 0 0.000000 0.000000 -1.710000 5 9 0 1.480903 -0.855000 0.000000 6 9 0 -1.480903 -0.855000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0324009 2.5992008 2.5992008 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.9250671553 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 432 LenP2D= 2332. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 6.11D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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 (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.607399580 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.76306 -24.76306 -24.76306 -24.74144 -24.74144 Alpha occ. eigenvalues -- -1.35092 -1.28867 -1.28867 -1.28516 -1.23630 Alpha occ. eigenvalues -- -0.68171 -0.59577 -0.59577 -0.59021 -0.53318 Alpha occ. eigenvalues -- -0.53318 -0.51270 -0.51270 -0.50512 -0.49299 Alpha occ. eigenvalues -- -0.48532 -0.48516 -0.48516 -0.46398 -0.46398 Alpha virt. eigenvalues -- -0.10416 0.02033 0.02033 0.09100 0.30241 Alpha virt. eigenvalues -- 0.30241 0.37279 0.58958 0.58958 0.66449 Alpha virt. eigenvalues -- 0.75076 0.75076 0.78111 0.83087 0.83087 Alpha virt. eigenvalues -- 0.84969 0.88759 0.97254 0.97254 1.03063 Alpha virt. eigenvalues -- 1.03063 1.19324 1.46291 1.67955 1.67955 Alpha virt. eigenvalues -- 1.95848 1.96647 10.69759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.453713 0.193230 0.199053 0.199053 0.193230 0.193230 2 F 0.193230 9.399805 -0.035992 -0.035992 -0.005032 -0.005032 3 F 0.199053 -0.035992 9.425252 0.001436 -0.035992 -0.035992 4 F 0.199053 -0.035992 0.001436 9.425252 -0.035992 -0.035992 5 F 0.193230 -0.005032 -0.035992 -0.035992 9.399805 -0.005032 6 F 0.193230 -0.005032 -0.035992 -0.035992 -0.005032 9.399805 Mulliken charges: 1 1 Sb 2.568492 2 F -0.510987 3 F -0.517766 4 F -0.517766 5 F -0.510987 6 F -0.510987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.568492 2 F -0.510987 3 F -0.517766 4 F -0.517766 5 F -0.510987 6 F -0.510987 Electronic spatial extent (au): = 572.6391 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= -44.5457 YY= -44.5457 ZZ= -49.1004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5182 YY= 1.5182 ZZ= -3.0364 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -9.5146 ZZZ= 0.0000 XYY= 0.0000 XXY= 9.5146 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.3463 YYYY= -188.3463 ZZZZ= -255.5157 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.7821 XXZZ= -63.2603 YYZZ= -63.2603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.319250671553D+02 E-N=-1.665722713423D+03 KE= 5.003617534014D+02 Symmetry A1 KE= 2.749902383607D+02 Symmetry A2 KE= 1.259714699155D+01 Symmetry B1 KE= 1.063143048729D+02 Symmetry B2 KE= 1.064600631762D+02 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 432 LenP2D= 2332. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.142771422 0.000000000 0.000000000 3 9 0.000000000 0.000000000 -0.153182265 4 9 0.000000000 0.000000000 0.153182265 5 9 -0.071385711 0.123643678 0.000000000 6 9 -0.071385711 -0.123643678 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.153182265 RMS 0.077488583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153182265 RMS 0.068550410 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05475 0.07653 0.10150 0.11053 0.19001 Eigenvalues --- 0.25000 0.25000 0.44253 0.44253 0.44253 Eigenvalues --- 0.44253 0.44253 RFO step: Lambda=-1.75016661D-01 EMin= 5.47472520D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.06255432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.40D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23143 0.14277 0.00000 0.13028 0.13028 3.36171 R2 3.23143 0.15318 0.00000 0.13978 0.13978 3.37122 R3 3.23143 0.15318 0.00000 0.13978 0.13978 3.37122 R4 3.23143 0.14277 0.00000 0.13028 0.13028 3.36171 R5 3.23143 0.14277 0.00000 0.13028 0.13028 3.36171 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.153182 0.000450 NO RMS Force 0.068550 0.000300 NO Maximum Displacement 0.139783 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-7.871309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.235683 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.783970 4 9 0 -0.543260 0.120724 1.783970 5 9 0 -1.432731 1.661334 0.000000 6 9 0 -1.432731 -1.419885 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.778943 0.000000 3 F 1.783970 2.519363 0.000000 4 F 1.783970 2.519363 3.567940 0.000000 5 F 1.778943 3.081220 2.519363 2.519363 0.000000 6 F 1.778943 3.081220 2.519363 2.519363 3.081220 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.778943 0.000000 3 9 0 0.000000 0.000000 1.783970 4 9 0 0.000000 0.000000 -1.783970 5 9 0 1.540610 -0.889471 0.000000 6 9 0 -1.540610 -0.889471 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8019141 2.3938981 2.3938981 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.6830747880 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 432 LenP2D= 2310. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 7.09D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop.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 (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.681201372 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0102 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 432 LenP2D= 2310. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.075064777 0.000000000 0.000000000 3 9 0.000000000 0.000000000 -0.079312254 4 9 0.000000000 0.000000000 0.079312254 5 9 -0.037532388 0.065008004 0.000000000 6 9 -0.037532388 -0.065008003 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.079312254 RMS 0.040472919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079312254 RMS 0.035804438 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.38D-02 DEPred=-7.87D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.38D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.545 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.81548. Iteration 1 RMS(Cart)= 0.09325048 RMS(Int)= 0.02062729 Iteration 2 RMS(Cart)= 0.02062729 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.00D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36171 0.07506 0.23653 0.00000 0.23653 3.59824 R2 3.37122 0.07931 0.25377 0.00000 0.25377 3.62499 R3 3.37122 0.07931 0.25377 0.00000 0.25377 3.62499 R4 3.36171 0.07506 0.23653 0.00000 0.23653 3.59824 R5 3.36171 0.07506 0.23653 0.00000 0.23653 3.59824 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.079312 0.000450 NO RMS Force 0.035804 0.000300 NO Maximum Displacement 0.253775 0.001800 NO RMS Displacement 0.113566 0.001200 NO Predicted change in Energy=-1.587476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.360848 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.918262 4 9 0 -0.543260 0.120724 1.918262 5 9 0 -1.495313 1.769730 0.000000 6 9 0 -1.495313 -1.528281 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.904108 0.000000 3 F 1.918262 2.702842 0.000000 4 F 1.918262 2.702842 3.836524 0.000000 5 F 1.904108 3.298011 2.702842 2.702842 0.000000 6 F 1.904108 3.298011 2.702842 2.702842 3.298011 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.904108 0.000000 3 9 0 0.000000 0.000000 1.918262 4 9 0 0.000000 0.000000 -1.918262 5 9 0 1.649006 -0.952054 0.000000 6 9 0 -1.649006 -0.952054 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4456584 2.0785547 2.0785547 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.6603392776 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2258. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.57D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop.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 (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.720578068 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0123 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2258. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 -0.003462297 0.000000000 0.000000000 3 9 0.000000000 0.000000000 0.004267083 4 9 0.000000000 0.000000000 -0.004267083 5 9 0.001731148 -0.002998437 0.000000000 6 9 0.001731148 0.002998437 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267083 RMS 0.002005250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004267083 RMS 0.001773948 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05475 0.07653 0.10150 0.11053 0.19001 Eigenvalues --- 0.25000 0.25000 0.33083 0.44253 0.44253 Eigenvalues --- 0.44253 0.44255 RFO step: Lambda=-9.08936092D-07 EMin= 5.47472520D-02 Quartic linear search produced a step of -0.06512. Iteration 1 RMS(Cart)= 0.00740295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.22D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59824 -0.00346 -0.01540 0.00054 -0.01486 3.58338 R2 3.62499 -0.00427 -0.01653 -0.00076 -0.01729 3.60770 R3 3.62499 -0.00427 -0.01653 -0.00076 -0.01729 3.60770 R4 3.59824 -0.00346 -0.01540 0.00054 -0.01486 3.58338 R5 3.59824 -0.00346 -0.01540 0.00054 -0.01486 3.58338 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.004267 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.017291 0.001800 NO RMS Displacement 0.007403 0.001200 NO Predicted change in Energy=-9.335997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.352984 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.909112 4 9 0 -0.543260 0.120724 1.909112 5 9 0 -1.491381 1.762920 0.000000 6 9 0 -1.491382 -1.521471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896244 0.000000 3 F 1.909112 2.690808 0.000000 4 F 1.909112 2.690808 3.818224 0.000000 5 F 1.896244 3.284391 2.690808 2.690808 0.000000 6 F 1.896244 3.284391 2.690808 2.690808 3.284391 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.896244 0.000000 3 9 0 0.000000 0.000000 1.909112 4 9 0 0.000000 0.000000 -1.909112 5 9 0 1.642195 -0.948122 0.000000 6 9 0 -1.642195 -0.948122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4659850 2.0973802 2.0973802 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.5757089105 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.48D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop.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 (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. SCF Done: E(RB3LYP) = -504.720728918 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0122 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.000178828 0.000000000 0.000000000 3 9 0.000000000 0.000000000 0.000157813 4 9 0.000000000 0.000000000 -0.000157813 5 9 -0.000089414 0.000154870 0.000000000 6 9 -0.000089414 -0.000154870 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178828 RMS 0.000089984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178828 RMS 0.000079605 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.51D-04 DEPred=-9.34D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 8.4853D-01 1.0651D-01 Trust test= 1.62D+00 RLast= 3.55D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05475 0.07653 0.10150 0.11053 0.19001 Eigenvalues --- 0.24146 0.25000 0.25000 0.44248 0.44253 Eigenvalues --- 0.44253 0.44253 RFO step: Lambda=-3.16350061D-07 EMin= 5.47472520D-02 Quartic linear search produced a step of -0.00808. Iteration 1 RMS(Cart)= 0.00018535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.68D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58338 0.00018 0.00012 0.00033 0.00045 3.58383 R2 3.60770 -0.00016 0.00014 -0.00044 -0.00030 3.60740 R3 3.60770 -0.00016 0.00014 -0.00044 -0.00030 3.60740 R4 3.58338 0.00018 0.00012 0.00033 0.00045 3.58383 R5 3.58338 0.00018 0.00012 0.00033 0.00045 3.58383 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.685369D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8962 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.9091 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.9091 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.8962 -DE/DX = 0.0002 ! ! R5 R(1,6) 1.8962 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.352984 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.909112 4 9 0 -0.543260 0.120724 1.909112 5 9 0 -1.491381 1.762920 0.000000 6 9 0 -1.491382 -1.521471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896244 0.000000 3 F 1.909112 2.690808 0.000000 4 F 1.909112 2.690808 3.818224 0.000000 5 F 1.896244 3.284391 2.690808 2.690808 0.000000 6 F 1.896244 3.284391 2.690808 2.690808 3.284391 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.896244 0.000000 3 9 0 0.000000 0.000000 1.909112 4 9 0 0.000000 0.000000 -1.909112 5 9 0 1.642195 -0.948122 0.000000 6 9 0 -1.642195 -0.948122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4659850 2.0973802 2.0973802 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.77134 -24.77134 -24.77134 -24.75239 -24.75239 Alpha occ. eigenvalues -- -1.27229 -1.24438 -1.24438 -1.23147 -1.21295 Alpha occ. eigenvalues -- -0.68442 -0.56405 -0.56405 -0.56232 -0.49679 Alpha occ. eigenvalues -- -0.49679 -0.48984 -0.48984 -0.48228 -0.47720 Alpha occ. eigenvalues -- -0.47418 -0.46449 -0.46449 -0.45334 -0.45334 Alpha virt. eigenvalues -- -0.21072 -0.05484 -0.05484 0.01023 0.25806 Alpha virt. eigenvalues -- 0.25806 0.28056 0.59177 0.59177 0.73408 Alpha virt. eigenvalues -- 0.73408 0.75563 0.77791 0.82690 0.83605 Alpha virt. eigenvalues -- 0.83605 0.87959 0.92558 0.92558 0.95890 Alpha virt. eigenvalues -- 0.95890 1.08806 1.31649 1.60574 1.60574 Alpha virt. eigenvalues -- 1.73826 1.83389 10.25255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.827401 0.167582 0.170941 0.170941 0.167582 0.167582 2 F 0.167582 9.332015 -0.016358 -0.016358 -0.002246 -0.002246 3 F 0.170941 -0.016358 9.348259 0.000279 -0.016358 -0.016358 4 F 0.170941 -0.016358 0.000279 9.348259 -0.016358 -0.016358 5 F 0.167582 -0.002246 -0.016358 -0.016358 9.332015 -0.002246 6 F 0.167582 -0.002246 -0.016358 -0.016358 -0.002246 9.332015 Mulliken charges: 1 1 Sb 2.327971 2 F -0.462388 3 F -0.470404 4 F -0.470404 5 F -0.462388 6 F -0.462388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.327971 2 F -0.462388 3 F -0.470404 4 F -0.470404 5 F -0.462388 6 F -0.462388 Electronic spatial extent (au): = 686.7878 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= -45.8492 YY= -45.8492 ZZ= -50.6227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5912 YY= 1.5912 ZZ= -3.1823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.2973 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.2973 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.4911 YYYY= -224.4911 ZZZZ= -308.6419 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8304 XXZZ= -76.6031 YYZZ= -76.6031 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085757089105D+02 E-N=-1.618758995469D+03 KE= 4.986188453601D+02 Symmetry A1 KE= 2.738173672737D+02 Symmetry A2 KE= 1.258619951063D+01 Symmetry B1 KE= 1.060822169399D+02 Symmetry B2 KE= 1.061330616359D+02 1|1| IMPERIAL COLLEGE-SKCH-135-006|FOpt|RB3LYP|LANL2DZ|F5Sb1|DPC18|22- Feb-2019|0||# opt freq b3lyp/lanl2dz geom=connectivity integral=grid=u ltrafine||SbF5 Test||0,1|Sb,-0.54325954,0.1207243409,0.|F,1.3529843785 ,0.1207243396,0.|F,-0.54325954,0.1207243409,-1.9091118202|F,-0.5432595 4,0.1207243409,1.9091118202|F,-1.4913814981,1.7629197468,0.|F,-1.49138 15004,-1.5214710636,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-504.7 207289|RMSD=8.539e-009|RMSF=8.998e-005|Dipole=0.,0.,0.|Quadrupole=1.18 29929,1.1829929,-2.3659858,0.,0.,0.|PG=D03H [O(Sb1),C3(F1.F1),3C2(F1)] ||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 09:41:20 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop.chk" --------- SbF5 Test --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Sb,0,-0.54325954,0.1207243409,0. F,0,1.3529843785,0.1207243396,0. F,0,-0.54325954,0.1207243409,-1.9091118202 F,0,-0.54325954,0.1207243409,1.9091118202 F,0,-1.4913814981,1.7629197468,0. F,0,-1.4913815004,-1.5214710636,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9091 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9091 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8962 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.8962 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(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.0 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 51 0 -0.543260 0.120724 0.000000 2 9 0 1.352984 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.909112 4 9 0 -0.543260 0.120724 1.909112 5 9 0 -1.491381 1.762920 0.000000 6 9 0 -1.491382 -1.521471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896244 0.000000 3 F 1.909112 2.690808 0.000000 4 F 1.909112 2.690808 3.818224 0.000000 5 F 1.896244 3.284391 2.690808 2.690808 0.000000 6 F 1.896244 3.284391 2.690808 2.690808 3.284391 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.896244 0.000000 3 9 0 0.000000 0.000000 1.909112 4 9 0 0.000000 0.000000 -1.909112 5 9 0 1.642195 -0.948122 0.000000 6 9 0 -1.642195 -0.948122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4659850 2.0973802 2.0973802 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.5757089105 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.48D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop.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 (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. SCF Done: E(RB3LYP) = -504.720728918 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0122 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 53 NOA= 25 NOB= 25 NVA= 28 NVB= 28 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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=111111 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 51. Keep R1 ints in memory in symmetry-blocked form, NReq=1904213. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.83D-15 8.33D-09 XBig12= 3.06D+01 3.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.83D-15 8.33D-09 XBig12= 6.03D+00 8.61D-01. 12 vectors produced by pass 2 Test12= 5.83D-15 8.33D-09 XBig12= 6.48D-02 9.85D-02. 12 vectors produced by pass 3 Test12= 5.83D-15 8.33D-09 XBig12= 1.20D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 5.83D-15 8.33D-09 XBig12= 2.28D-07 1.67D-04. 12 vectors produced by pass 5 Test12= 5.83D-15 8.33D-09 XBig12= 7.35D-10 1.19D-05. 5 vectors produced by pass 6 Test12= 5.83D-15 8.33D-09 XBig12= 1.38D-12 3.74D-07. 2 vectors produced by pass 7 Test12= 5.83D-15 8.33D-09 XBig12= 1.59D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.88D-16 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 28.43 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 (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.77134 -24.77134 -24.77134 -24.75239 -24.75239 Alpha occ. eigenvalues -- -1.27229 -1.24438 -1.24438 -1.23147 -1.21295 Alpha occ. eigenvalues -- -0.68442 -0.56405 -0.56405 -0.56232 -0.49679 Alpha occ. eigenvalues -- -0.49679 -0.48984 -0.48984 -0.48228 -0.47720 Alpha occ. eigenvalues -- -0.47418 -0.46449 -0.46449 -0.45334 -0.45334 Alpha virt. eigenvalues -- -0.21072 -0.05484 -0.05484 0.01023 0.25806 Alpha virt. eigenvalues -- 0.25806 0.28056 0.59177 0.59177 0.73408 Alpha virt. eigenvalues -- 0.73408 0.75563 0.77791 0.82690 0.83605 Alpha virt. eigenvalues -- 0.83605 0.87959 0.92558 0.92558 0.95890 Alpha virt. eigenvalues -- 0.95890 1.08806 1.31649 1.60574 1.60574 Alpha virt. eigenvalues -- 1.73826 1.83389 10.25255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.827401 0.167582 0.170941 0.170941 0.167582 0.167582 2 F 0.167582 9.332015 -0.016358 -0.016358 -0.002246 -0.002246 3 F 0.170941 -0.016358 9.348259 0.000279 -0.016358 -0.016358 4 F 0.170941 -0.016358 0.000279 9.348259 -0.016358 -0.016358 5 F 0.167582 -0.002246 -0.016358 -0.016358 9.332015 -0.002246 6 F 0.167582 -0.002246 -0.016358 -0.016358 -0.002246 9.332015 Mulliken charges: 1 1 Sb 2.327971 2 F -0.462388 3 F -0.470404 4 F -0.470404 5 F -0.462388 6 F -0.462388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.327971 2 F -0.462388 3 F -0.470404 4 F -0.470404 5 F -0.462388 6 F -0.462388 APT charges: 1 1 Sb 2.646289 2 F -0.534825 3 F -0.520904 4 F -0.520904 5 F -0.534827 6 F -0.534827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Sb 2.646289 2 F -0.534825 3 F -0.520904 4 F -0.520904 5 F -0.534827 6 F -0.534827 Electronic spatial extent (au): = 686.7878 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= -45.8492 YY= -45.8492 ZZ= -50.6227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5912 YY= 1.5912 ZZ= -3.1823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.2973 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.2973 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.4911 YYYY= -224.4911 ZZZZ= -308.6419 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8304 XXZZ= -76.6031 YYZZ= -76.6031 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085757089105D+02 E-N=-1.618758997195D+03 KE= 4.986188463048D+02 Symmetry A1 KE= 2.738173676359D+02 Symmetry A2 KE= 1.258619959697D+01 Symmetry B1 KE= 1.060822171724D+02 Symmetry B2 KE= 1.061330618996D+02 Exact polarizability: 27.186 0.000 27.186 0.000 0.000 30.925 Approx polarizability: 39.292 0.000 39.292 0.000 0.000 45.595 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Full mass-weighted force constant matrix: Low frequencies --- -8.0451 -0.0035 -0.0018 0.0012 4.2690 4.2754 Low frequencies --- 94.3092 94.3092 236.7741 Diagonal vibrational polarizability: 36.4243986 36.4249093 31.0725492 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 E' E' E' Frequencies -- 94.3092 94.3092 236.7741 Red. masses -- 19.0606 19.0606 23.7805 Frc consts -- 0.0999 0.0999 0.7855 IR Inten -- 0.6256 0.6256 63.8304 Atom AN X Y Z X Y Z X Y Z 1 51 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.22 0.00 2 9 0.68 0.00 0.00 0.00 0.05 0.00 0.00 0.23 0.00 3 9 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 -0.57 0.00 4 9 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 -0.57 0.00 5 9 0.14 0.31 0.00 -0.31 -0.50 0.00 -0.27 -0.24 0.00 6 9 0.13 -0.31 0.00 0.31 -0.50 0.00 0.27 -0.24 0.00 4 5 6 E' E" E" Frequencies -- 236.7745 247.4700 247.4704 Red. masses -- 23.7805 18.9984 18.9984 Frc consts -- 0.7855 0.6855 0.6855 IR Inten -- 63.8295 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 51 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 3 9 -0.57 0.00 0.00 -0.46 0.00 0.00 0.00 0.46 0.00 4 9 -0.57 0.00 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 5 9 0.07 -0.27 0.00 0.00 0.00 -0.54 0.00 0.00 -0.31 6 9 0.07 0.27 0.00 0.00 0.00 0.54 0.00 0.00 -0.31 7 8 9 A2" A1' A1' Frequencies -- 258.4661 572.0989 587.0971 Red. masses -- 22.9317 18.9984 18.9984 Frc consts -- 0.9026 3.6636 3.8582 IR Inten -- 65.7516 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 51 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.54 0.00 -0.26 0.00 0.00 0.51 0.00 3 9 0.00 0.00 0.19 0.00 0.00 0.63 0.00 0.00 0.32 4 9 0.00 0.00 0.19 0.00 0.00 -0.63 0.00 0.00 -0.32 5 9 0.00 0.00 -0.54 -0.23 0.13 0.00 0.45 -0.26 0.00 6 9 0.00 0.00 -0.54 0.23 0.13 0.00 -0.45 -0.26 0.00 10 11 12 A2" E' E' Frequencies -- 640.6349 646.9135 646.9141 Red. masses -- 23.7281 22.7934 22.7934 Frc consts -- 5.7376 5.6202 5.6202 IR Inten -- 69.9330 60.5209 60.5209 Atom AN X Y Z X Y Z X Y Z 1 51 0.00 0.00 0.22 0.00 0.19 0.00 0.19 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.80 0.00 -0.02 0.00 0.00 3 9 0.00 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 5 9 0.00 0.00 0.00 0.34 -0.22 0.00 -0.61 0.34 0.00 6 9 0.00 0.00 0.00 -0.34 -0.22 0.00 -0.61 -0.34 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 51 and mass 120.90380 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 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 215.89582 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 731.85408 860.47403 860.47403 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11835 0.10066 0.10066 Rotational constants (GHZ): 2.46599 2.09738 2.09738 Zero-point vibrational energy 26971.2 (Joules/Mol) 6.44627 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.69 135.69 340.66 340.67 356.05 (Kelvin) 356.05 371.87 823.12 844.70 921.73 930.76 930.76 Zero-point correction= 0.010273 (Hartree/Particle) Thermal correction to Energy= 0.017816 Thermal correction to Enthalpy= 0.018760 Thermal correction to Gibbs Free Energy= -0.021296 Sum of electronic and zero-point Energies= -504.710456 Sum of electronic and thermal Energies= -504.702913 Sum of electronic and thermal Enthalpies= -504.701969 Sum of electronic and thermal Free Energies= -504.742025 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.180 23.686 84.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.012 Rotational 0.889 2.981 24.224 Vibrational 9.402 17.724 18.069 Vibration 1 0.603 1.953 3.569 Vibration 2 0.603 1.953 3.569 Vibration 3 0.656 1.784 1.827 Vibration 4 0.656 1.784 1.827 Vibration 5 0.661 1.767 1.749 Vibration 6 0.661 1.767 1.749 Vibration 7 0.667 1.748 1.672 Vibration 8 0.928 1.092 0.500 Vibration 9 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.624539D+10 9.795560 22.555110 Total V=0 0.331668D+15 14.520704 33.435156 Vib (Bot) 0.114049D-02 -2.942907 -6.776293 Vib (Bot) 1 0.217844D+01 0.338146 0.778610 Vib (Bot) 2 0.217844D+01 0.338146 0.778610 Vib (Bot) 3 0.829345D+00 -0.081265 -0.187119 Vib (Bot) 4 0.829344D+00 -0.081265 -0.187121 Vib (Bot) 5 0.789610D+00 -0.102588 -0.236217 Vib (Bot) 6 0.789608D+00 -0.102588 -0.236218 Vib (Bot) 7 0.752044D+00 -0.123757 -0.284960 Vib (Bot) 8 0.268461D+00 -0.571119 -1.315050 Vib (Bot) 9 0.257705D+00 -0.588878 -1.355941 Vib (V=0) 0.605671D+02 1.782237 4.103752 Vib (V=0) 1 0.273509D+01 0.436971 1.006163 Vib (V=0) 2 0.273509D+01 0.436971 1.006163 Vib (V=0) 3 0.146841D+01 0.166847 0.384179 Vib (V=0) 4 0.146841D+01 0.166846 0.384178 Vib (V=0) 5 0.143460D+01 0.156732 0.360888 Vib (V=0) 6 0.143460D+01 0.156731 0.360888 Vib (V=0) 7 0.140309D+01 0.147085 0.338676 Vib (V=0) 8 0.106751D+01 0.028373 0.065332 Vib (V=0) 9 0.106250D+01 0.026331 0.060629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124687D+09 8.095822 18.641318 Rotational 0.439183D+05 4.642645 10.690086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.000178823 0.000000000 0.000000000 3 9 0.000000000 0.000000000 0.000157820 4 9 0.000000000 0.000000000 -0.000157820 5 9 -0.000089412 0.000154865 0.000000000 6 9 -0.000089412 -0.000154865 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178823 RMS 0.000089984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178823 RMS 0.000079604 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 --- 0.02121 0.02473 0.03554 0.06594 0.07977 Eigenvalues --- 0.09690 0.12148 0.22904 0.23532 0.24459 Eigenvalues --- 0.24501 0.24782 Angle between quadratic step and forces= 1.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.44D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58338 0.00018 0.00000 0.00074 0.00074 3.58412 R2 3.60770 -0.00016 0.00000 -0.00068 -0.00068 3.60702 R3 3.60770 -0.00016 0.00000 -0.00068 -0.00068 3.60702 R4 3.58338 0.00018 0.00000 0.00074 0.00074 3.58412 R5 3.58338 0.00018 0.00000 0.00074 0.00074 3.58412 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-3.064162D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8962 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.9091 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.9091 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.8962 -DE/DX = 0.0002 ! ! R5 R(1,6) 1.8962 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-006|Freq|RB3LYP|LANL2DZ|F5Sb1|DPC18|22- Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LAN L2DZ Freq||SbF5 Test||0,1|Sb,-0.54325954,0.1207243409,0.|F,1.352984378 5,0.1207243396,0.|F,-0.54325954,0.1207243409,-1.9091118202|F,-0.543259 54,0.1207243409,1.9091118202|F,-1.4913814981,1.7629197468,0.|F,-1.4913 815004,-1.5214710636,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-504. 7207289|RMSD=8.859e-010|RMSF=8.998e-005|ZeroPoint=0.0102728|Thermal=0. 0178159|Dipole=0.,0.,0.|DipoleDeriv=2.6092635,0.,0.,0.,2.6092514,0.,0. ,0.,2.7203527,-0.5603615,0.,0.,0.,-0.4869177,0.,0.,0.,-0.5571973,-0.51 91681,0.,0.0000002,0.,-0.5191667,0.,0.0000111,0.,-0.5243773,-0.5191681 ,0.,-0.0000002,0.,-0.5191667,0.,-0.0000111,0.,-0.5243773,-0.5052808,0. 0318015,0.,0.031801,-0.5420004,0.,0.,0.,-0.5571989,-0.5052808,-0.03180 15,0.,-0.031801,-0.5420004,0.,0.,0.,-0.5571989|Polar=27.1860339,0.,27. 1860415,0.,0.,30.9249738|PG=D03H [O(Sb1),C3(F1.F1),3C2(F1)]|NImag=0||0 .43959657,0.,0.43960061,0.,0.,0.50628548,-0.23642521,0.,0.,0.24429994, 0.,-0.02476101,0.,0.,0.00796621,0.,0.,-0.02599576,0.,0.,0.02863139,-0. 02390723,0.,0.00000017,-0.00464837,0.,-0.01256779,0.02074115,0.,-0.023 90785,0.,0.,0.00544827,0.,0.,0.02074109,0.00000273,0.,-0.21414871,-0.0 0206491,0.,-0.00468072,-0.00000031,0.,0.23304123,-0.02390723,0.,-0.000 00017,-0.00464837,0.,0.01256779,0.00196584,0.,-0.00000025,0.02074115,0 .,-0.02390785,0.,0.,0.00544827,0.,0.,0.00196588,0.,0.,0.02074109,-0.00 000273,0.,-0.21414871,0.00206491,0.,-0.00468072,0.00000025,0.,-0.00485 084,0.00000031,0.,0.23304123,-0.07767775,0.09165412,0.,0.00071108,0.00 292353,0.,0.00292421,0.00437184,0.00103191,0.00292421,0.00437184,-0.00 103191,0.06704965,0.09165448,-0.18351055,0.,0.00095273,0.00294904,0.,0 .00437182,-0.00212395,-0.00178743,0.00437182,-0.00212395,0.00178743,-0 .10233551,0.18521651,0.,0.,-0.02599595,0.,0.,0.00336291,0.00628387,-0. 01088396,-0.00468060,-0.00628387,0.01088396,-0.00468060,0.,0.,0.028631 39,-0.07767776,-0.09165412,0.,0.00071108,-0.00292353,0.,0.00292421,-0. 00437184,0.00103191,0.00292421,-0.00437184,-0.00103191,0.00406803,0.00 098540,0.,0.06704965,-0.09165448,-0.18351055,0.,-0.00095273,0.00294904 ,0.,-0.00437182,-0.00212395,0.00178743,-0.00437182,-0.00212395,-0.0017 8743,-0.00098540,-0.00040790,0.,0.10233551,0.18521651,0.,0.,-0.0259959 5,0.,0.,0.00336291,0.00628387,0.01088396,-0.00468060,-0.00628387,-0.01 088396,-0.00468060,0.,0.,0.00336291,0.,0.,0.02863139||0.,0.,0.,-0.0001 7882,0.,0.,0.,0.,-0.00015782,0.,0.,0.00015782,0.00008941,-0.00015487,0 .,0.00008941,0.00015487,0.|||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 09:41:49 2019.