Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/data/bef3.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/data/bef3.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-5243.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 5244. 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: EM64M-G09RevD.01 24-Apr-2013 17-Nov-2016 ****************************************** %chk=bef3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Be -0.87253 0.78149 0. F -0.91806 2.89074 0. F 0.91806 -0.53869 0. F -2.45068 -0.38695 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1097 estimate D2E/DX2 ! ! R2 R(1,3) 2.2247 estimate D2E/DX2 ! ! R3 R(1,4) 1.9636 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.6373 estimate D2E/DX2 ! ! A2 A(2,1,4) 125.2793 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.0834 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.872534 0.781487 0.000000 2 9 0 -0.918058 2.890744 0.000000 3 9 0 0.918058 -0.538695 0.000000 4 9 0 -2.450683 -0.386950 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 2.109748 0.000000 3 F 2.224657 3.890034 0.000000 4 F 1.963619 3.618316 3.372156 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.120327 0.000000 2 9 0 -0.807811 2.069296 0.000000 3 9 0 -1.107267 -1.809195 0.000000 4 9 0 1.915078 -0.313579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8256309 3.4573754 2.0142466 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 62.8705905071 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 2.05D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 ExpMin= 7.74D-02 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1051980. 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. SCF Done: E(RHF) = -311.252981227 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -25.82845 -25.81810 -25.78105 -4.61812 -1.20517 Alpha occ. eigenvalues -- -1.19382 -1.15934 -0.32689 -0.31567 -0.31402 Alpha occ. eigenvalues -- -0.30429 -0.29967 -0.28767 -0.26851 -0.26748 Alpha occ. eigenvalues -- -0.24636 Alpha virt. eigenvalues -- 0.26263 0.26976 0.38145 0.42717 0.59420 Alpha virt. eigenvalues -- 0.63735 0.65260 0.75797 2.51045 2.51857 Alpha virt. eigenvalues -- 2.53243 2.54068 2.56910 2.58837 2.61598 Alpha virt. eigenvalues -- 2.63234 2.65744 3.77085 3.79891 3.89650 Condensed to atoms (all electrons): 1 2 3 4 1 Be 2.761281 0.155497 0.138688 0.180589 2 F 0.155497 9.429528 -0.000004 -0.000020 3 F 0.138688 -0.000004 9.467096 -0.000096 4 F 0.180589 -0.000020 -0.000096 9.392785 Mulliken charges: 1 1 Be 0.763945 2 F -0.585001 3 F -0.605685 4 F -0.573259 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.763945 2 F -0.585001 3 F -0.605685 4 F -0.573259 Electronic spatial extent (au): = 495.5634 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2336 Y= 0.9345 Z= 0.0000 Tot= 0.9632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3375 YY= -41.8789 ZZ= -18.4506 XY= 0.5318 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4485 YY= -9.9899 ZZ= 13.4384 XY= 0.5318 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5054 YYY= -8.2143 ZZZ= 0.0000 XYY= 20.0578 XXY= 5.6908 XXZ= 0.0000 XZZ= 0.1630 YZZ= -0.0378 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.4580 YYYY= -324.8714 ZZZZ= -14.6192 XXXY= 5.3343 XXXZ= 0.0000 YYYX= 5.1080 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.8943 XXZZ= -32.8161 YYZZ= -43.5287 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2786 N-N= 6.287059050715D+01 E-N=-8.816617233955D+02 KE= 3.098838061106D+02 Symmetry A' KE= 2.917470269222D+02 Symmetry A" KE= 1.813677918840D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 -0.017870642 -0.025119779 0.000000000 2 9 0.003059000 -0.101389574 0.000000000 3 9 -0.069609208 0.057809013 0.000000000 4 9 0.084420851 0.068700341 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.101389574 RMS 0.051050226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108728175 RMS 0.066061413 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.07096 R2 0.00000 0.05715 R3 0.00000 0.00000 0.09579 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.05715 0.07096 0.09579 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.40611313D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.11337328 RMS(Int)= 0.00027309 Iteration 2 RMS(Cart)= 0.00049830 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98685 -0.10143 0.00000 -0.17814 -0.17814 3.80871 R2 4.20399 -0.09033 0.00000 -0.16973 -0.16973 4.03426 R3 3.71070 -0.10873 0.00000 -0.17090 -0.17090 3.53980 A1 2.22769 -0.00847 0.00000 -0.00806 -0.00806 2.21963 A2 2.18654 -0.00500 0.00000 -0.00476 -0.00476 2.18178 A3 1.86896 0.01348 0.00000 0.01282 0.01282 1.88178 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.108728 0.000450 NO RMS Force 0.066061 0.000300 NO Maximum Displacement 0.193892 0.001800 NO RMS Displacement 0.113373 0.001200 NO Predicted change in Energy=-4.886816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.874230 0.773067 0.000000 2 9 0 -0.914744 2.788140 0.000000 3 9 0 0.852374 -0.482474 0.000000 4 9 0 -2.386617 -0.332147 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 2.015480 0.000000 3 F 2.134841 3.717476 0.000000 4 F 1.873182 3.450015 3.242477 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.112317 0.000000 2 9 0 -0.868556 1.931045 0.000000 3 9 0 -0.979049 -1.784788 0.000000 4 9 0 1.847605 -0.196176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2353342 3.7977935 2.2010890 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 65.7193111434 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 2.05D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Initial guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 0.000000 0.000000 -0.025577 Ang= -2.93 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") ExpMin= 7.74D-02 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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=1052009. 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. SCF Done: E(RHF) = -311.306057160 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 -0.014656420 -0.023830859 0.000000000 2 9 0.003172975 -0.105239787 0.000000000 3 9 -0.073218240 0.060404580 0.000000000 4 9 0.084701685 0.068666067 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.105239787 RMS 0.052255167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108901526 RMS 0.067857134 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.31D-02 DEPred=-4.89D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.03730 R2 -0.02962 0.03009 R3 -0.03107 -0.02401 0.05612 A1 -0.00548 -0.00485 -0.00496 0.24911 A2 -0.00249 -0.00201 -0.00289 -0.00040 0.24978 A3 0.00797 0.00687 0.00785 0.00129 0.00062 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24809 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01774 0.00230 0.06097 0.07925 0.24804 Eigenvalues --- 0.24997 RFO step: Lambda=-1.87643578D-01 EMin=-1.77398822D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.13246849 RMS(Int)= 0.05962847 Iteration 2 RMS(Cart)= 0.05960531 RMS(Int)= 0.00001960 Iteration 3 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.90D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80871 -0.10528 0.00000 -0.30335 -0.30335 3.50535 R2 4.03426 -0.09474 0.00000 -0.28231 -0.28231 3.75195 R3 3.53980 -0.10890 0.00000 -0.28518 -0.28518 3.25462 A1 2.21963 -0.00913 0.00000 -0.02050 -0.02050 2.19913 A2 2.18178 -0.00511 0.00000 -0.01070 -0.01070 2.17107 A3 1.88178 0.01424 0.00000 0.03120 0.03120 1.91298 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.108902 0.000450 NO RMS Force 0.067857 0.000300 NO Maximum Displacement 0.333109 0.001800 NO RMS Displacement 0.191243 0.001200 NO Predicted change in Energy=-9.252071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.878190 0.757145 0.000000 2 9 0 -0.907530 2.611866 0.000000 3 9 0 0.746308 -0.384352 0.000000 4 9 0 -2.283805 -0.238073 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.854954 0.000000 3 F 1.985449 3.422354 0.000000 4 F 1.722270 3.164852 3.033642 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.098644 0.000000 2 9 0 -1.010302 1.654325 0.000000 3 9 0 -0.711459 -1.754956 0.000000 4 9 0 1.721761 0.056789 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0233526 4.5090379 2.5786668 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 71.1236248607 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 2.06D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Initial guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998010 0.000000 0.000000 -0.063054 Ang= -7.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") ExpMin= 7.74D-02 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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=1052081. 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. SCF Done: E(RHF) = -311.396563228 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 -0.004390541 -0.018971598 0.000000000 2 9 0.003263460 -0.105808747 0.000000000 3 9 -0.076810014 0.062194206 0.000000000 4 9 0.077937095 0.062586138 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.105808747 RMS 0.051108098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105847129 RMS 0.066796688 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.05D-02 DEPred=-9.25D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.78D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.04701 R2 -0.01641 0.05562 R3 -0.03417 -0.05007 0.12030 A1 -0.00591 -0.00260 -0.01304 0.25019 A2 -0.00342 -0.00413 -0.00010 -0.00068 0.24997 A3 0.00933 0.00673 0.01314 0.00049 0.00072 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24879 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00262 0.06604 0.15124 0.24964 Eigenvalues --- 0.25233 RFO step: Lambda=-1.74721520D-01 EMin= 2.30000000D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.13864091 RMS(Int)= 0.18974806 Iteration 2 RMS(Cart)= 0.13096508 RMS(Int)= 0.06157370 Iteration 3 RMS(Cart)= 0.06035763 RMS(Int)= 0.00000367 Iteration 4 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50535 -0.10585 0.00000 -0.51803 -0.51803 2.98733 R2 3.75195 -0.09860 0.00000 -0.50192 -0.50192 3.25003 R3 3.25462 -0.09977 0.00000 -0.43973 -0.43973 2.81489 A1 2.19913 -0.01027 0.00000 -0.04458 -0.04458 2.15456 A2 2.17107 -0.00470 0.00000 -0.01881 -0.01881 2.15226 A3 1.91298 0.01497 0.00000 0.06339 0.06339 1.97637 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.105847 0.000450 NO RMS Force 0.066797 0.000300 NO Maximum Displacement 0.563751 0.001800 NO RMS Displacement 0.322552 0.001200 NO Predicted change in Energy=-1.484676D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.878582 0.732735 0.000000 2 9 0 -0.885948 2.313542 0.000000 3 9 0 0.560848 -0.208487 0.000000 4 9 0 -2.119535 -0.091204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.580825 0.000000 3 F 1.719842 2.907550 0.000000 4 F 1.489577 2.702691 2.682948 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.077091 0.000000 2 9 0 -1.132619 1.179897 0.000000 3 9 0 -0.321938 -1.612351 0.000000 4 9 0 1.454557 0.398191 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7680864 6.2872021 3.4748151 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 82.4946582452 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.91D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Initial guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994402 0.000000 0.000000 -0.105661 Ang= -12.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") ExpMin= 7.74D-02 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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=1052141. 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. SCF Done: E(RHF) = -311.526183801 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.038407218 -0.008210734 0.000000000 2 9 0.003257146 -0.066952076 0.000000000 3 9 -0.065877371 0.052225547 0.000000000 4 9 0.024213007 0.022937263 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066952076 RMS 0.034418313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083717964 RMS 0.042914333 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.30D-01 DEPred=-1.48D-01 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 8.73D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.07346 R2 -0.00605 0.05526 R3 0.01077 -0.02125 0.16811 A1 -0.00663 -0.00152 -0.01773 0.24979 A2 -0.00192 -0.00257 -0.00005 -0.00103 0.24984 A3 0.00856 0.00409 0.01779 0.00123 0.00119 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24758 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05008 0.07260 0.16577 0.24939 Eigenvalues --- 0.25619 RFO step: Lambda=-2.09425233D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.56458. Iteration 1 RMS(Cart)= 0.12032055 RMS(Int)= 0.19107741 Iteration 2 RMS(Cart)= 0.08988259 RMS(Int)= 0.10577346 Iteration 3 RMS(Cart)= 0.06546979 RMS(Int)= 0.03018057 Iteration 4 RMS(Cart)= 0.02613519 RMS(Int)= 0.00000269 Iteration 5 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98733 -0.06697 -0.29247 -0.06630 -0.35877 2.62856 R2 3.25003 -0.08372 -0.28338 -0.39456 -0.67794 2.57209 R3 2.81489 -0.03286 -0.24826 0.17590 -0.07236 2.74253 A1 2.15456 -0.01123 -0.02517 -0.02211 -0.04728 2.10728 A2 2.15226 -0.00243 -0.01062 -0.00280 -0.01342 2.13884 A3 1.97637 0.01366 0.03579 0.02491 0.06070 2.03707 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.083718 0.000450 NO RMS Force 0.042914 0.000300 NO Maximum Displacement 0.407339 0.001800 NO RMS Displacement 0.279706 0.001200 NO Predicted change in Energy=-6.885243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.817207 0.707871 0.000000 2 9 0 -0.802589 2.098769 0.000000 3 9 0 0.345294 -0.000058 0.000000 4 9 0 -2.048715 -0.059996 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.390974 0.000000 3 F 1.361092 2.392218 0.000000 4 F 1.451286 2.492608 2.394758 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.029272 0.000000 2 9 0 0.737981 1.208337 0.000000 3 9 0 -1.360739 0.060260 0.000000 4 9 0 0.622758 -1.281607 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5562487 8.5615446 4.5157955 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 93.8314967743 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.29D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Initial guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.774006 0.000000 0.000000 0.633178 Ang= 78.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") ExpMin= 7.74D-02 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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=1052239. 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. SCF Done: E(RHF) = -311.556575922 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 -0.053248614 -0.011137629 0.000000000 2 9 -0.003807222 0.044926514 0.000000000 3 9 0.065741801 -0.036522144 0.000000000 4 9 -0.008685965 0.002733258 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065741801 RMS 0.029904175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075145529 RMS 0.033548331 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.04D-02 DEPred=-6.89D-02 R= 4.41D-01 Trust test= 4.41D-01 RLast= 7.74D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14042 R2 0.08772 0.18641 R3 0.03963 0.01976 0.17804 A1 -0.00244 0.00402 -0.01449 0.24924 A2 -0.00813 -0.01143 -0.00200 -0.00183 0.25020 A3 0.01057 0.00741 0.01649 0.00260 0.00163 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24577 D1 0.00000 0.00230 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06900 0.16041 0.23233 0.25345 Eigenvalues --- 0.28489 RFO step: Lambda=-1.54434512D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.26382. Iteration 1 RMS(Cart)= 0.08062493 RMS(Int)= 0.00059199 Iteration 2 RMS(Cart)= 0.00062702 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.73D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62856 0.04488 0.09465 -0.01113 0.08353 2.71209 R2 2.57209 0.07515 0.17886 0.02145 0.20031 2.77240 R3 2.74253 0.00592 0.01909 -0.04916 -0.03007 2.71246 A1 2.10728 0.00118 0.01247 -0.02094 -0.00847 2.09881 A2 2.13884 -0.01007 0.00354 -0.03468 -0.03114 2.10770 A3 2.03707 0.00889 -0.01601 0.05562 0.03960 2.07667 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.075146 0.000450 NO RMS Force 0.033548 0.000300 NO Maximum Displacement 0.152968 0.001800 NO RMS Displacement 0.080614 0.001200 NO Predicted change in Energy=-1.324420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.839250 0.696201 0.000000 2 9 0 -0.835772 2.131371 0.000000 3 9 0 0.426241 -0.046015 0.000000 4 9 0 -2.074436 -0.034972 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.435174 0.000000 3 F 1.467089 2.516681 0.000000 4 F 1.435375 2.495462 2.500701 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.014809 0.000000 2 9 0 -0.953067 1.087836 0.000000 3 9 0 -0.456652 -1.379400 0.000000 4 9 0 1.409719 0.284982 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5706135 8.3971780 4.2415047 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 90.8798843607 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.55D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Initial guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.798005 0.000000 0.000000 -0.602651 Ang= -74.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") ExpMin= 7.74D-02 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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=1052141. 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. SCF Done: E(RHF) = -311.564781966 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.015044586 -0.010243333 0.000000000 2 9 0.000246539 0.008875245 0.000000000 3 9 -0.006610797 0.005305070 0.000000000 4 9 -0.008680328 -0.003936982 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015044586 RMS 0.006908874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009475186 RMS 0.005922360 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -8.21D-03 DEPred=-1.32D-02 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.4000D+00 6.7492D-01 Trust test= 6.20D-01 RLast= 2.25D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14412 R2 0.12891 0.36106 R3 0.03772 -0.00654 0.18988 A1 0.00705 0.01572 -0.01302 0.24839 A2 0.00535 -0.01414 0.00435 -0.00605 0.24053 A3 -0.01241 -0.00158 0.00867 0.00767 0.01552 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22681 D1 0.00000 0.00230 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07067 0.19573 0.21633 0.25411 Eigenvalues --- 0.42396 RFO step: Lambda=-1.73478948D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07068. Iteration 1 RMS(Cart)= 0.03658679 RMS(Int)= 0.00010831 Iteration 2 RMS(Cart)= 0.00014039 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.03D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71209 0.00888 -0.00590 0.11578 0.10988 2.82197 R2 2.77240 -0.00839 -0.01416 -0.05142 -0.06558 2.70682 R3 2.71246 0.00948 0.00213 0.02391 0.02603 2.73850 A1 2.09881 -0.00134 0.00060 -0.00400 -0.00340 2.09541 A2 2.10770 -0.00073 0.00220 -0.01201 -0.00981 2.09789 A3 2.07667 0.00207 -0.00280 0.01601 0.01321 2.08988 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009475 0.000450 NO RMS Force 0.005922 0.000300 NO Maximum Displacement 0.069669 0.001800 NO RMS Displacement 0.036559 0.001200 NO Predicted change in Energy=-9.074851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.827632 0.674919 0.000000 2 9 0 -0.827207 2.168238 0.000000 3 9 0 0.411920 -0.042887 0.000000 4 9 0 -2.080298 -0.053684 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.493320 0.000000 3 F 1.432387 2.534662 0.000000 4 F 1.449150 2.550917 2.492242 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 -0.014109 0.000000 2 9 0 -0.390350 1.427290 0.000000 3 9 0 -1.009111 -1.030686 0.000000 4 9 0 1.399461 -0.390333 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5744842 8.1132329 4.1687420 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 90.1154141976 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.57D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Initial guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973707 0.000000 0.000000 0.227804 Ang= 26.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") ExpMin= 7.74D-02 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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=1052141. 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. SCF Done: E(RHF) = -311.564048681 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 -0.008139727 0.025064464 0.000000000 2 9 -0.000479213 -0.022926860 0.000000000 3 9 0.009283324 -0.003837200 0.000000000 4 9 -0.000664384 0.001699596 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025064464 RMS 0.010506297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022926995 RMS 0.009546189 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 7.33D-04 DEPred=-9.07D-04 R=-8.08D-01 Trust test=-8.08D-01 RLast= 1.32D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31470 R2 0.05727 0.38400 R3 0.05800 0.01053 0.15450 A1 0.00971 0.01285 -0.00920 0.24659 A2 0.01607 -0.02109 0.00440 -0.00972 0.23318 A3 -0.02578 0.00824 0.00480 0.01314 0.02655 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.21032 D1 0.00000 0.00230 ITU= -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13074 0.18294 0.24823 0.30763 Eigenvalues --- 0.42374 RFO step: Lambda=-3.40552606D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.65460. Iteration 1 RMS(Cart)= 0.02987307 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82197 -0.02293 -0.07193 -0.01519 -0.08711 2.73485 R2 2.70682 0.00996 0.04293 -0.00365 0.03928 2.74610 R3 2.73850 -0.00028 -0.01704 0.04405 0.02701 2.76550 A1 2.09541 -0.00076 0.00223 -0.00282 -0.00059 2.09482 A2 2.09789 -0.00209 0.00642 -0.00613 0.00029 2.09818 A3 2.08988 0.00285 -0.00865 0.00895 0.00030 2.09018 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.022927 0.000450 NO RMS Force 0.009546 0.000300 NO Maximum Displacement 0.057198 0.001800 NO RMS Displacement 0.029875 0.001200 NO Predicted change in Energy=-4.221170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.829197 0.690750 0.000000 2 9 0 -0.828393 2.137970 0.000000 3 9 0 0.428576 -0.037069 0.000000 4 9 0 -2.094202 -0.045066 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.447221 0.000000 3 F 1.453173 2.512124 0.000000 4 F 1.463442 2.523473 2.522790 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.005117 0.000000 2 9 0 0.527068 1.352948 0.000000 3 9 0 -1.436581 -0.213846 0.000000 4 9 0 0.909513 -1.141376 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4304558 8.3327182 4.1906510 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 90.3293532323 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.60D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Lowest energy guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.853244 0.000000 0.000000 0.521512 Ang= 62.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949627 0.000000 0.000000 0.313382 Ang= 36.53 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1052141. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -311.565087119 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 -0.004329244 -0.006230350 0.000000000 2 9 -0.000416550 0.001019057 0.000000000 3 9 -0.001908062 0.000983585 0.000000000 4 9 0.006653856 0.004227708 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006653856 RMS 0.003234283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007877303 RMS 0.003125735 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 8 DE= -3.05D-04 DEPred=-4.22D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 1.2000D+00 1.9700D-01 Trust test= 7.23D-01 RLast= 6.57D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31759 R2 0.05818 0.38286 R3 0.04829 0.03792 0.32214 A1 0.00764 0.00663 -0.02255 0.24634 A2 0.01176 -0.02635 0.01001 -0.01359 0.22466 A3 -0.01940 0.01972 0.01253 0.01725 0.03893 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.19382 D1 0.00000 0.00230 ITU= 1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.15073 0.23722 0.28035 0.32404 Eigenvalues --- 0.44507 RFO step: Lambda=-1.35162179D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.26622. Iteration 1 RMS(Cart)= 0.00836839 RMS(Int)= 0.00001422 Iteration 2 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.49D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73485 0.00102 -0.00606 0.01421 0.00815 2.74300 R2 2.74610 -0.00214 0.00700 -0.01151 -0.00451 2.74159 R3 2.76550 -0.00788 -0.01412 -0.01169 -0.02581 2.73969 A1 2.09482 0.00048 0.00106 -0.00208 -0.00101 2.09381 A2 2.09818 -0.00067 0.00253 -0.00599 -0.00346 2.09472 A3 2.09018 0.00019 -0.00360 0.00807 0.00447 2.09466 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007877 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.014923 0.001800 NO RMS Displacement 0.008371 0.001200 NO Predicted change in Energy=-1.104357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.831188 0.686253 0.000000 2 9 0 -0.831576 2.137784 0.000000 3 9 0 0.425853 -0.038064 0.000000 4 9 0 -2.086305 -0.039388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.451531 0.000000 3 F 1.450788 2.513055 0.000000 4 F 1.449784 2.512852 2.512158 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 -0.000638 0.000000 2 9 0 1.013989 1.038000 0.000000 3 9 0 -1.405550 0.358828 0.000000 4 9 0 0.391561 -1.396544 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4302520 8.4229710 4.2133050 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 90.5718302955 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.58D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Initial guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980086 0.000000 0.000000 0.198572 Ang= 22.91 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1052141. 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. SCF Done: E(RHF) = -311.565196835 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.000516909 0.000690390 0.000000000 2 9 -0.000028507 -0.000891296 0.000000000 3 9 -0.000406267 0.000224628 0.000000000 4 9 -0.000082135 -0.000023722 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891296 RMS 0.000383175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891288 RMS 0.000381730 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 8 9 DE= -1.10D-04 DEPred=-1.10D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.2000D+00 8.4095D-02 Trust test= 9.93D-01 RLast= 2.80D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.34534 R2 0.04785 0.35949 R3 0.02442 0.02488 0.31341 A1 0.00595 0.00685 -0.02083 0.24617 A2 0.00306 -0.02898 0.00914 -0.01501 0.21937 A3 -0.00902 0.02213 0.01169 0.01884 0.04564 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.18552 D1 0.00000 0.00230 ITU= 1 1 -1 1 0 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.14127 0.23919 0.30663 0.31737 Eigenvalues --- 0.41484 RFO step: Lambda=-2.53626919D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02989. Iteration 1 RMS(Cart)= 0.00090710 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.78D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74300 -0.00089 -0.00024 -0.00222 -0.00247 2.74053 R2 2.74159 -0.00046 0.00013 -0.00118 -0.00104 2.74055 R3 2.73969 0.00008 0.00077 -0.00023 0.00054 2.74023 A1 2.09381 0.00003 0.00003 0.00021 0.00024 2.09405 A2 2.09472 -0.00005 0.00010 -0.00044 -0.00034 2.09438 A3 2.09466 0.00001 -0.00013 0.00023 0.00010 2.09475 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.001970 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-1.379556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.830902 0.686516 0.000000 2 9 0 -0.831571 2.136742 0.000000 3 9 0 0.425626 -0.037587 0.000000 4 9 0 -2.086371 -0.039085 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.450226 0.000000 3 F 1.450237 2.511623 0.000000 4 F 1.450069 2.511722 2.511998 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 -0.000189 0.000000 2 9 0 0.867312 1.162104 0.000000 3 9 0 -1.440183 0.170279 0.000000 4 9 0 0.572872 -1.332299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4342072 8.4311937 4.2163501 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 90.6045418047 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.58D-01 NBF= 28 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 Initial guess from the checkpoint file: "bef3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997806 0.000000 0.000000 -0.066209 Ang= -7.59 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1052141. 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. SCF Done: E(RHF) = -311.565198363 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.000096902 0.000073957 0.000000000 2 9 -0.000015045 -0.000081751 0.000000000 3 9 -0.000104522 0.000018771 0.000000000 4 9 0.000022665 -0.000010976 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104522 RMS 0.000052978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099933 RMS 0.000055750 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 DE= -1.53D-06 DEPred=-1.38D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-03 DXNew= 1.2000D+00 8.2923D-03 Trust test= 1.11D+00 RLast= 2.76D-03 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.32456 R2 0.01857 0.33030 R3 0.01726 0.02101 0.31333 A1 0.02054 0.01629 -0.02116 0.24645 A2 0.00454 -0.02750 0.00890 -0.01419 0.21722 A3 -0.02507 0.01121 0.01226 0.01774 0.04697 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.18529 D1 0.00000 0.00230 ITU= 1 1 1 -1 1 0 1 1 Eigenvalues --- 0.00230 0.13909 0.23020 0.31546 0.31794 Eigenvalues --- 0.36447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.12764601D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12357 -0.12357 Iteration 1 RMS(Cart)= 0.00022473 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.26D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74053 -0.00008 -0.00030 0.00002 -0.00028 2.74025 R2 2.74055 -0.00010 -0.00013 -0.00015 -0.00028 2.74027 R3 2.74023 -0.00001 0.00007 -0.00005 0.00002 2.74025 A1 2.09405 0.00005 0.00003 0.00023 0.00026 2.09431 A2 2.09438 0.00001 -0.00004 0.00013 0.00009 2.09447 A3 2.09475 -0.00005 0.00001 -0.00036 -0.00035 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.086311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4502 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4502 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4501 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9801 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9994 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0205 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.830902 0.686516 0.000000 2 9 0 -0.831571 2.136742 0.000000 3 9 0 0.425626 -0.037587 0.000000 4 9 0 -2.086371 -0.039085 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Be 0.000000 2 F 1.450226 0.000000 3 F 1.450237 2.511623 0.000000 4 F 1.450069 2.511722 2.511998 0.000000 Stoichiometry BeF3(1-) Framework group CS[SG(BeF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 -0.000189 0.000000 2 9 0 0.867312 1.162104 0.000000 3 9 0 -1.440183 0.170279 0.000000 4 9 0 0.572872 -1.332299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4342072 8.4311937 4.2163501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -25.82447 -25.82433 -25.82429 -4.35966 -1.24516 Alpha occ. eigenvalues -- -1.23076 -1.23069 -0.39054 -0.37555 -0.37552 Alpha occ. eigenvalues -- -0.35498 -0.31369 -0.31368 -0.30647 -0.30642 Alpha occ. eigenvalues -- -0.29119 Alpha virt. eigenvalues -- 0.41397 0.44717 0.51057 0.51062 0.73143 Alpha virt. eigenvalues -- 1.04187 1.04212 1.10410 2.51376 2.51383 Alpha virt. eigenvalues -- 2.58652 2.61609 2.61622 2.70890 2.79297 Alpha virt. eigenvalues -- 2.81487 2.81489 4.20813 4.20853 4.24954 Condensed to atoms (all electrons): 1 2 3 4 1 Be 2.531530 0.260805 0.260804 0.260819 2 F 0.260805 9.309818 -0.004298 -0.004295 3 F 0.260804 -0.004298 9.309808 -0.004289 4 F 0.260819 -0.004295 -0.004289 9.309754 Mulliken charges: 1 1 Be 0.686041 2 F -0.562030 3 F -0.562024 4 F -0.561988 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.686041 2 F -0.562030 3 F -0.562024 4 F -0.561988 Electronic spatial extent (au): = 257.9527 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1163 YY= -28.1160 ZZ= -17.9902 XY= 0.0015 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3754 YY= -3.3752 ZZ= 6.7506 XY= 0.0015 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3942 YYY= 2.3550 ZZZ= 0.0000 XYY= -6.3932 XXY= -2.3533 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.3659 YYYY= -123.3639 ZZZZ= -13.1798 XXXY= 0.0106 XXXZ= 0.0000 YYYX= 0.0102 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.1217 XXZZ= -20.4295 YYZZ= -20.4293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 9.060454180471D+01 E-N=-9.379206632946D+02 KE= 3.107159802716D+02 Symmetry A' KE= 2.931373711437D+02 Symmetry A" KE= 1.757860912789D+01 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\Be1F3(1-)\FREDZIEGLER\17-Nov-2016\ 0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\-1,1\Be,-0.8 309017115,0.6865156497,0.\F,-0.8315705169,2.1367417361,0.\F,0.42562630 28,-0.0375869293,0.\F,-2.0863709544,-0.0390847566,0.\\Version=EM64M-G0 9RevD.01\State=1-A'\HF=-311.5651984\RMSD=6.734e-09\RMSF=5.298e-05\Dipo le=-0.0003337,-0.0004165,0.\Quadrupole=-2.5105553,-2.5083685,5.0189239 ,-0.0002294,0.,0.\PG=CS [SG(Be1F3)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 23:26:44 2016.