Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/mo/bef2-6.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/mo/bef2-6.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-34069.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 34070. 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 16-Nov-2016 ****************************************** %chk=bef2-6.chk ------------------------------------------------- # opt hf/3-21g geom=connectivity pop=full gfprint ------------------------------------------------- 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=1,24=100,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------ BeF2-6 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Be -0.2352 3.02731 0. F -1.7052 3.02731 0. F 1.2348 3.02731 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-3,-2) 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 -0.235205 3.027314 0.000000 2 9 0 -1.705205 3.027314 0.000000 3 9 0 1.234795 3.027314 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 F 1.470000 0.000000 3 F 1.470000 2.940000 0.000000 Stoichiometry BeF2 Framework group D*H[O(Be),C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.470000 3 9 0 0.000000 0.000000 -1.470000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.1551045 6.1551045 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom Be1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.7188760000D+02 0.6442630975D-01 0.1072890000D+02 0.3660960554D+00 0.2222050000D+01 0.6959341053D+00 Atom Be1 Shell 2 SP 2 bf 2 - 5 0.000000000000 0.000000000000 0.000000000000 0.1295480000D+01 -0.4210640659D+00 0.2051319237D+00 0.2688810000D+00 0.1224070192D+01 0.8825276719D+00 Atom Be1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 0.000000000000 0.7735010000D-01 0.1000000000D+01 0.1000000000D+01 Atom F2 Shell 4 S 3 bf 10 - 10 0.000000000000 0.000000000000 2.777897415342 0.4138010000D+03 0.5854830293D-01 0.6224460000D+02 0.3493080175D+00 0.1343400000D+02 0.7096320355D+00 Atom F2 Shell 5 SP 2 bf 11 - 14 0.000000000000 0.000000000000 2.777897415342 0.9777590000D+01 -0.4073262777D+00 0.2466800032D+00 0.2086170000D+01 0.1223137831D+01 0.8523210110D+00 Atom F2 Shell 6 SP 1 bf 15 - 18 0.000000000000 0.000000000000 2.777897415342 0.4823830000D+00 0.1000000000D+01 0.1000000000D+01 Atom F3 Shell 7 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.777897415342 0.4138010000D+03 0.5854830293D-01 0.6224460000D+02 0.3493080175D+00 0.1343400000D+02 0.7096320355D+00 Atom F3 Shell 8 SP 2 bf 20 - 23 0.000000000000 0.000000000000 -2.777897415342 0.9777590000D+01 -0.4073262777D+00 0.2466800032D+00 0.2086170000D+01 0.1223137831D+01 0.8523210110D+00 Atom F3 Shell 9 SP 1 bf 24 - 27 0.000000000000 0.000000000000 -2.777897415342 0.4823830000D+00 0.1000000000D+01 0.1000000000D+01 There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 45 primitive gaussians, 27 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 40.4982557594 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 27 RedAO= T EigKep= 1.52D-01 NBF= 8 0 2 2 0 7 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 8 0 2 2 0 7 4 4 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 (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=899152. 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) = -212.528221282 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -26.11741 -26.11633 -4.72795 -1.51365 -1.51013 Alpha occ. eigenvalues -- -0.64035 -0.63385 -0.60930 -0.60930 -0.57849 Alpha occ. eigenvalues -- -0.57849 Alpha virt. eigenvalues -- 0.11158 0.14144 0.14144 0.29488 0.43221 Alpha virt. eigenvalues -- 0.43221 0.68554 0.85679 2.23229 2.23229 Alpha virt. eigenvalues -- 2.37272 2.37272 2.47534 2.65460 3.62600 Alpha virt. eigenvalues -- 4.25121 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -26.11741 -26.11633 -4.72795 -1.51365 -1.51013 1 1 Be 1S 0.00000 0.00013 0.99211 0.00000 -0.06635 2 2S 0.00000 0.00299 0.08477 0.00000 0.03342 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.01138 0.00000 0.00000 0.06260 0.00000 6 3S 0.00000 0.00440 -0.02950 0.00000 0.03404 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00559 0.00000 0.00000 0.01313 0.00000 10 2 F 1S 0.69448 0.69424 -0.00098 -0.17669 -0.17732 11 2S 0.06908 0.06674 0.00072 0.17069 0.16930 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ -0.00186 -0.00132 -0.00134 -0.02898 -0.02708 15 3S -0.02667 -0.01987 -0.00149 0.55017 0.56287 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00533 0.00228 0.00339 -0.03967 -0.04376 19 3 F 1S -0.69448 0.69424 -0.00098 0.17669 -0.17732 20 2S -0.06908 0.06674 0.00072 -0.17069 0.16930 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00186 0.00132 0.00134 -0.02898 0.02708 24 3S 0.02667 -0.01987 -0.00149 -0.55017 0.56287 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00533 -0.00228 -0.00339 -0.03967 0.04376 6 7 8 9 10 (SGU)--O (SGG)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.64035 -0.63385 -0.60930 -0.60930 -0.57849 1 1 Be 1S 0.00000 0.12399 0.00000 0.00000 0.00000 2 2S 0.00000 -0.20891 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.13240 0.00000 4 2PY 0.00000 0.00000 0.13240 0.00000 0.00000 5 2PZ -0.27662 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.04818 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.11572 0.00000 8 3PY 0.00000 0.00000 0.11572 0.00000 0.00000 9 3PZ 0.08445 0.00000 0.00000 0.00000 0.00000 10 2 F 1S -0.02913 -0.03033 0.00000 0.00000 0.00000 11 2S 0.03081 0.03275 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.35731 0.37435 13 2PY 0.00000 0.00000 0.35731 0.00000 0.00000 14 2PZ 0.34760 0.34201 0.00000 0.00000 0.00000 15 3S 0.13373 0.12507 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.39654 0.44440 17 3PY 0.00000 0.00000 0.39654 0.00000 0.00000 18 3PZ 0.35993 0.38562 0.00000 0.00000 0.00000 19 3 F 1S 0.02913 -0.03033 0.00000 0.00000 0.00000 20 2S -0.03081 0.03275 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.35731 -0.37435 22 2PY 0.00000 0.00000 0.35731 0.00000 0.00000 23 2PZ 0.34760 -0.34201 0.00000 0.00000 0.00000 24 3S -0.13373 0.12507 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 0.39654 -0.44440 26 3PY 0.00000 0.00000 0.39654 0.00000 0.00000 27 3PZ 0.35993 -0.38562 0.00000 0.00000 0.00000 11 12 13 14 15 (PIG)--O (SGG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- -0.57849 0.11158 0.14144 0.14144 0.29488 1 1 Be 1S 0.00000 -0.17955 0.00000 0.00000 0.00000 2 2S 0.00000 -0.11922 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.20275 0.00000 4 2PY 0.00000 0.00000 0.20275 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.14938 6 3S 0.00000 1.25435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.89208 0.00000 8 3PY 0.00000 0.00000 0.89208 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.34676 10 2 F 1S 0.00000 0.05122 0.00000 0.00000 0.06163 11 2S 0.00000 -0.02685 0.00000 0.00000 -0.02782 12 2PX 0.00000 0.00000 0.00000 -0.14384 0.00000 13 2PY 0.37435 0.00000 -0.14384 0.00000 0.00000 14 2PZ 0.00000 0.11240 0.00000 0.00000 -0.00478 15 3S 0.00000 -0.36945 0.00000 0.00000 -0.51652 16 3PX 0.00000 0.00000 0.00000 -0.22891 0.00000 17 3PY 0.44440 0.00000 -0.22891 0.00000 0.00000 18 3PZ 0.00000 0.16927 0.00000 0.00000 -0.03433 19 3 F 1S 0.00000 0.05122 0.00000 0.00000 -0.06163 20 2S 0.00000 -0.02685 0.00000 0.00000 0.02782 21 2PX 0.00000 0.00000 0.00000 -0.14384 0.00000 22 2PY -0.37435 0.00000 -0.14384 0.00000 0.00000 23 2PZ 0.00000 -0.11240 0.00000 0.00000 -0.00478 24 3S 0.00000 -0.36945 0.00000 0.00000 0.51652 25 3PX 0.00000 0.00000 0.00000 -0.22891 0.00000 26 3PY -0.44440 0.00000 -0.22891 0.00000 0.00000 27 3PZ 0.00000 -0.16927 0.00000 0.00000 -0.03433 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- 0.43221 0.43221 0.68554 0.85679 2.23229 1 1 Be 1S 0.00000 0.00000 -0.02362 0.00000 0.00000 2 2S 0.00000 0.00000 1.82130 0.00000 0.00000 3 2PX 1.22052 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 1.22052 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.66442 0.00000 6 3S 0.00000 0.00000 -1.27136 0.00000 0.00000 7 3PX -0.87490 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.87490 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.48656 0.00000 10 2 F 1S 0.00000 0.00000 0.01667 0.05695 0.00000 11 2S 0.00000 0.00000 -0.01425 -0.06423 0.00000 12 2PX -0.05562 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.05562 0.00000 0.00000 0.71874 14 2PZ 0.00000 0.00000 0.16447 0.25101 0.00000 15 3S 0.00000 0.00000 -0.06380 -0.42680 0.00000 16 3PX -0.05624 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.05624 0.00000 0.00000 -0.67795 18 3PZ 0.00000 0.00000 0.29585 0.46556 0.00000 19 3 F 1S 0.00000 0.00000 0.01667 -0.05695 0.00000 20 2S 0.00000 0.00000 -0.01425 0.06423 0.00000 21 2PX -0.05562 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.05562 0.00000 0.00000 -0.71874 23 2PZ 0.00000 0.00000 -0.16447 0.25101 0.00000 24 3S 0.00000 0.00000 -0.06380 0.42680 0.00000 25 3PX -0.05624 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.05624 0.00000 0.00000 0.67795 27 3PZ 0.00000 0.00000 -0.29585 0.46556 0.00000 21 22 23 24 25 (PIG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.23229 2.37272 2.37272 2.47534 2.65460 1 1 Be 1S 0.00000 0.00000 0.00000 0.08724 0.00000 2 2S 0.00000 0.00000 0.00000 0.65636 0.00000 3 2PX 0.00000 -0.14633 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.14633 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.90276 6 3S 0.00000 0.00000 0.00000 -0.26614 0.00000 7 3PX 0.00000 -0.16489 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.16489 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.39942 10 2 F 1S 0.00000 0.00000 0.00000 0.02041 0.03935 11 2S 0.00000 0.00000 0.00000 -0.10261 -0.22053 12 2PX 0.71874 -0.71946 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.71946 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 -0.71897 -0.69840 15 3S 0.00000 0.00000 0.00000 0.00602 -0.00352 16 3PX -0.67795 0.74431 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.74431 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.83432 0.98344 19 3 F 1S 0.00000 0.00000 0.00000 0.02041 -0.03935 20 2S 0.00000 0.00000 0.00000 -0.10261 0.22053 21 2PX -0.71874 -0.71946 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.71946 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.71897 -0.69840 24 3S 0.00000 0.00000 0.00000 0.00602 0.00352 25 3PX 0.67795 0.74431 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.74431 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 -0.83432 0.98344 26 27 (SGG)--V (SGU)--V Eigenvalues -- 3.62600 4.25121 1 1 Be 1S 0.00811 0.00000 2 2S 0.26087 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 -0.93557 6 3S 0.21746 0.00000 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 -0.22026 10 2 F 1S -0.08890 0.06281 11 2S 1.06993 -1.13024 12 2PX 0.00000 0.00000 13 2PY 0.00000 0.00000 14 2PZ -0.10709 0.19971 15 3S -1.02959 1.41823 16 3PX 0.00000 0.00000 17 3PY 0.00000 0.00000 18 3PZ 0.20268 -0.52053 19 3 F 1S -0.08890 -0.06281 20 2S 1.06993 1.13024 21 2PX 0.00000 0.00000 22 2PY 0.00000 0.00000 23 2PZ 0.10709 0.19971 24 3S -1.02959 -1.41823 25 3PX 0.00000 0.00000 26 3PY 0.00000 0.00000 27 3PZ -0.20268 -0.52053 Density Matrix: 1 2 3 4 5 1 1 Be 1S 2.00813 2 2S 0.11197 0.10391 3 2PX 0.00000 0.00000 0.03506 4 2PY 0.00000 0.00000 0.00000 0.03506 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16114 6 3S -0.07500 0.01743 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03064 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03064 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04495 10 2 F 1S 0.01423 0.00481 0.00000 0.00000 0.00979 11 2S -0.01289 -0.00184 0.00000 0.00000 0.00590 12 2PX 0.00000 0.00000 0.09462 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.09462 0.00000 14 2PZ 0.08574 -0.14494 0.00000 0.00000 -0.19598 15 3S -0.04664 -0.01500 0.00000 0.00000 -0.00570 16 3PX 0.00000 0.00000 0.10501 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.10501 0.00000 18 3PZ 0.10816 -0.16345 0.00000 0.00000 -0.20398 19 3 F 1S 0.01423 0.00481 0.00000 0.00000 -0.00979 20 2S -0.01289 -0.00184 0.00000 0.00000 -0.00590 21 2PX 0.00000 0.00000 0.09462 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.09462 0.00000 23 2PZ -0.08574 0.14494 0.00000 0.00000 -0.19598 24 3S -0.04664 -0.01500 0.00000 0.00000 0.00570 25 3PX 0.00000 0.00000 0.10501 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.10501 0.00000 27 3PZ -0.10816 0.16345 0.00000 0.00000 -0.20398 6 7 8 9 10 6 3S 0.00874 7 3PX 0.00000 0.02678 8 3PY 0.00000 0.00000 0.02678 9 3PZ 0.00000 0.00000 0.00000 0.01467 10 2 F 1S -0.00298 0.00000 0.00000 -0.00180 2.05739 11 2S 0.00892 0.00000 0.00000 0.01046 0.06448 12 2PX 0.00000 0.08269 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.08269 0.00000 0.00000 14 2PZ -0.03473 0.00000 0.00000 0.05793 -0.02557 15 3S 0.02619 0.00000 0.00000 0.03674 -0.47405 16 3PX 0.00000 0.09177 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.09177 0.00000 0.00000 18 3PZ -0.04032 0.00000 0.00000 0.05981 -0.00426 19 3 F 1S -0.00298 0.00000 0.00000 0.00180 -0.00007 20 2S 0.00892 0.00000 0.00000 -0.01046 -0.00320 21 2PX 0.00000 0.08269 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.08269 0.00000 0.00000 23 2PZ 0.03473 0.00000 0.00000 0.05793 0.00038 24 3S 0.02619 0.00000 0.00000 -0.03674 0.00445 25 3PX 0.00000 0.09177 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.09177 0.00000 0.00000 27 3PZ 0.04032 0.00000 0.00000 0.05981 0.00517 11 12 13 14 15 11 2S 0.13809 12 2PX 0.00000 0.53562 13 2PY 0.00000 0.00000 0.53562 14 2PZ 0.02432 0.00000 0.00000 0.47876 15 3S 0.38849 0.00000 0.00000 0.11631 1.30829 16 3PX 0.00000 0.61610 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.61610 0.00000 0.00000 18 3PZ 0.02012 0.00000 0.00000 0.51863 0.09942 19 3 F 1S -0.00320 0.00000 0.00000 -0.00038 0.00445 20 2S -0.00133 0.00000 0.00000 0.00179 0.00376 21 2PX 0.00000 -0.02493 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.02493 0.00000 0.00000 23 2PZ -0.00179 0.00000 0.00000 0.00793 0.00606 24 3S 0.00376 0.00000 0.00000 -0.00606 0.02317 25 3PX 0.00000 -0.04934 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.04934 0.00000 0.00000 27 3PZ -0.00138 0.00000 0.00000 -0.01362 0.00524 16 17 18 19 20 16 3PX 0.70947 17 3PY 0.00000 0.70947 18 3PZ 0.00000 0.00000 0.56357 19 3 F 1S 0.00000 0.00000 -0.00517 2.05739 20 2S 0.00000 0.00000 0.00138 0.06448 0.13809 21 2PX -0.04934 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.04934 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 -0.01362 0.02557 -0.02432 24 3S 0.00000 0.00000 -0.00524 -0.47405 0.38849 25 3PX -0.08048 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.08048 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 -0.03896 0.00426 -0.02012 21 22 23 24 25 21 2PX 0.53562 22 2PY 0.00000 0.53562 23 2PZ 0.00000 0.00000 0.47876 24 3S 0.00000 0.00000 -0.11631 1.30829 25 3PX 0.61610 0.00000 0.00000 0.00000 0.70947 26 3PY 0.00000 0.61610 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.51863 -0.09942 0.00000 26 27 26 3PY 0.70947 27 3PZ 0.00000 0.56357 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.00813 2 2S 0.01570 0.10391 3 2PX 0.00000 0.00000 0.03506 4 2PY 0.00000 0.00000 0.00000 0.03506 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16114 6 3S -0.01328 0.01393 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01804 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01804 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02646 10 2 F 1S 0.00000 0.00009 0.00000 0.00000 0.00039 11 2S 0.00000 -0.00020 0.00000 0.00000 0.00118 12 2PX 0.00000 0.00000 0.00385 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00385 0.00000 14 2PZ -0.00005 0.01136 0.00000 0.00000 0.02204 15 3S -0.00115 -0.00420 0.00000 0.00000 -0.00242 16 3PX 0.00000 0.00000 0.02308 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.02308 0.00000 18 3PZ -0.00862 0.05768 0.00000 0.00000 0.08033 19 3 F 1S 0.00000 0.00009 0.00000 0.00000 0.00039 20 2S 0.00000 -0.00020 0.00000 0.00000 0.00118 21 2PX 0.00000 0.00000 0.00385 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00385 0.00000 23 2PZ -0.00005 0.01136 0.00000 0.00000 0.02204 24 3S -0.00115 -0.00420 0.00000 0.00000 -0.00242 25 3PX 0.00000 0.00000 0.02308 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.02308 0.00000 27 3PZ -0.00862 0.05768 0.00000 0.00000 0.08033 6 7 8 9 10 6 3S 0.00874 7 3PX 0.00000 0.02678 8 3PY 0.00000 0.00000 0.02678 9 3PZ 0.00000 0.00000 0.00000 0.01467 10 2 F 1S -0.00008 0.00000 0.00000 -0.00007 2.05739 11 2S 0.00124 0.00000 0.00000 0.00216 0.01384 12 2PX 0.00000 0.00348 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00348 0.00000 0.00000 14 2PZ 0.00113 0.00000 0.00000 -0.00037 0.00000 15 3S 0.00898 0.00000 0.00000 0.01677 -0.08703 16 3PX 0.00000 0.02171 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.02171 0.00000 0.00000 18 3PZ 0.00737 0.00000 0.00000 -0.00041 0.00000 19 3 F 1S -0.00008 0.00000 0.00000 -0.00007 0.00000 20 2S 0.00124 0.00000 0.00000 0.00216 0.00000 21 2PX 0.00000 0.00348 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00348 0.00000 0.00000 23 2PZ 0.00113 0.00000 0.00000 -0.00037 0.00000 24 3S 0.00898 0.00000 0.00000 0.01677 0.00000 25 3PX 0.00000 0.02171 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.02171 0.00000 0.00000 27 3PZ 0.00737 0.00000 0.00000 -0.00041 0.00000 11 12 13 14 15 11 2S 0.13809 12 2PX 0.00000 0.53562 13 2PY 0.00000 0.00000 0.53562 14 2PZ 0.00000 0.00000 0.00000 0.47876 15 3S 0.28445 0.00000 0.00000 0.00000 1.30829 16 3PX 0.00000 0.30088 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.30088 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.25328 0.00000 19 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.00000 0.00000 0.00001 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 3PX 0.70947 17 3PY 0.00000 0.70947 18 3PZ 0.00000 0.00000 0.56357 19 3 F 1S 0.00000 0.00000 0.00000 2.05739 20 2S 0.00000 0.00000 0.00000 0.01384 0.13809 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.00001 -0.08703 0.28445 25 3PX -0.00005 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00032 0.00000 0.00000 21 22 23 24 25 21 2PX 0.53562 22 2PY 0.00000 0.53562 23 2PZ 0.00000 0.00000 0.47876 24 3S 0.00000 0.00000 0.00000 1.30829 25 3PX 0.30088 0.00000 0.00000 0.00000 0.70947 26 3PY 0.00000 0.30088 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.25328 0.00000 0.00000 26 27 26 3PY 0.70947 27 3PZ 0.00000 0.56357 Gross orbital populations: 1 1 1 Be 1S 1.99088 2 2S 0.26299 3 2PX 0.10695 4 2PY 0.10695 5 2PZ 0.33771 6 3S 0.04665 7 3PX 0.09520 8 3PY 0.09520 9 3PZ 0.02436 10 2 F 1S 1.98453 11 2S 0.44076 12 2PX 0.84383 13 2PY 0.84383 14 2PZ 0.76614 15 3S 1.52372 16 3PX 1.05510 17 3PY 1.05510 18 3PZ 0.95354 19 3 F 1S 1.98453 20 2S 0.44076 21 2PX 0.84383 22 2PY 0.84383 23 2PZ 0.76614 24 3S 1.52372 25 3PX 1.05510 26 3PY 1.05510 27 3PZ 0.95354 Condensed to atoms (all electrons): 1 2 3 1 Be 2.472170 0.297366 0.297366 2 F 0.297366 9.168923 0.000261 3 F 0.297366 0.000261 9.168923 Mulliken charges: 1 1 Be 0.933098 2 F -0.466549 3 F -0.466549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.933098 2 F -0.466549 3 F -0.466549 Electronic spatial extent (au): = 174.4169 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= -12.0823 YY= -12.0823 ZZ= -23.6057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8411 YY= 3.8411 ZZ= -7.6823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.4105 YYYY= -8.4105 ZZZZ= -156.7088 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8035 XXZZ= -24.2101 YYZZ= -24.2101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.049825575944D+01 E-N=-5.902425110987D+02 KE= 2.114599790900D+02 Symmetry AG KE= 1.006937325871D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 6.222558383320D+00 Symmetry B3G KE= 6.222558383320D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.713415792962D+01 Symmetry B2U KE= 5.593485903335D+00 Symmetry B3U KE= 5.593485903335D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -26.117409 36.901457 2 (SGG)--O -26.116329 36.903510 3 (SGG)--O -4.727945 6.697978 4 (SGU)--O -1.513646 3.813158 5 (SGG)--O -1.510125 3.855376 6 (SGU)--O -0.640346 2.852464 7 (SGG)--O -0.633847 2.890003 8 (PIU)--O -0.609296 2.796743 9 (PIU)--O -0.609296 2.796743 10 (PIG)--O -0.578486 3.111279 11 (PIG)--O -0.578486 3.111279 12 (SGG)--V 0.111580 0.966022 13 (PIU)--V 0.141442 0.727364 14 (PIU)--V 0.141442 0.727364 15 (SGU)--V 0.294878 0.739136 16 (PIU)--V 0.432208 1.098948 17 (PIU)--V 0.432208 1.098948 18 (SGG)--V 0.685540 1.713621 19 (SGU)--V 0.856791 3.073297 20 (PIG)--V 2.232294 6.566419 21 (PIG)--V 2.232294 6.566419 22 (PIU)--V 2.372720 6.595264 23 (PIU)--V 2.372720 6.595264 24 (SGG)--V 2.475341 6.712983 25 (SGU)--V 2.654604 6.799455 26 (SGG)--V 3.626002 8.564204 27 (SGU)--V 4.251207 8.761475 Total kinetic energy from orbitals= 2.114599790900D+02 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 0.000000000 0.000000000 0.000000000 2 9 0.063131282 0.000000000 0.000000000 3 9 -0.063131282 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063131282 RMS 0.029760372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063131282 RMS 0.044640558 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 A1 A2 R1 0.35740 R2 0.00000 0.35740 A1 0.00000 0.00000 0.04206 A2 0.00000 0.00000 0.00000 0.04206 ITU= 0 Eigenvalues --- 0.04206 0.04206 0.35740 0.35740 RFO step: Lambda=-2.10617629D-02 EMin= 4.20626819D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11795195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.16D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 -0.06313 0.00000 -0.16681 -0.16681 2.61109 R2 2.77790 -0.06313 0.00000 -0.16681 -0.16681 2.61109 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.063131 0.000450 NO RMS Force 0.044641 0.000300 NO Maximum Displacement 0.166809 0.001800 NO RMS Displacement 0.117952 0.001200 NO Predicted change in Energy=-1.111693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.235205 3.027314 0.000000 2 9 0 -1.616933 3.027314 0.000000 3 9 0 1.146523 3.027314 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 F 1.381728 0.000000 3 F 1.381728 2.763457 0.000000 Stoichiometry BeF2 Framework group D*H[O(Be),C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.381728 3 9 0 0.000000 0.000000 -1.381728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9666624 6.9666624 Standard basis: 3-21G (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 45 primitive gaussians, 27 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 43.0854849960 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 27 RedAO= T EigKep= 1.15D-01 NBF= 8 0 2 2 0 7 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 8 0 2 2 0 7 4 4 Initial guess from the checkpoint file: "bef2-6.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 (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) 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=899182. 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) = -212.540224154 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0038 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 0.000000000 0.000000000 0.000000000 2 9 0.003699758 0.000000000 0.000000000 3 9 -0.003699758 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699758 RMS 0.001744083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003699758 RMS 0.002616124 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= -1.20D-02 DEPred=-1.11D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0771D-01 Trust test= 1.08D+00 RLast= 2.36D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.35684 R2 -0.00056 0.35684 A1 0.00000 0.00000 0.04206 A2 0.00000 0.00000 0.00000 0.04206 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04206 0.04206 0.35628 0.35740 RFO step: Lambda= 0.00000000D+00 EMin= 4.20626819D-02 Quartic linear search produced a step of 0.04848. Iteration 1 RMS(Cart)= 0.00571814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.01D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 -0.00370 -0.00809 0.00000 -0.00809 2.60300 R2 2.61109 -0.00370 -0.00809 0.00000 -0.00809 2.60300 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003700 0.000450 NO RMS Force 0.002616 0.000300 NO Maximum Displacement 0.008087 0.001800 NO RMS Displacement 0.005718 0.001200 NO Predicted change in Energy=-3.653851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.235205 3.027314 0.000000 2 9 0 -1.612654 3.027314 0.000000 3 9 0 1.142244 3.027314 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 F 1.377449 0.000000 3 F 1.377449 2.754898 0.000000 Stoichiometry BeF2 Framework group D*H[O(Be),C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.377449 3 9 0 0.000000 0.000000 -1.377449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0100159 7.0100159 Standard basis: 3-21G (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 45 primitive gaussians, 27 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 43.2193375431 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 27 RedAO= T EigKep= 1.13D-01 NBF= 8 0 2 2 0 7 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 8 0 2 2 0 7 4 4 Initial guess from the checkpoint file: "bef2-6.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 (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=899182. 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) = -212.540253939 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0037 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 0.000000000 0.000000000 0.000000000 2 9 -0.000031735 0.000000000 0.000000000 3 9 0.000031735 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031735 RMS 0.000014960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031735 RMS 0.000022440 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.98D-05 DEPred=-3.65D-05 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4309D-02 Trust test= 8.15D-01 RLast= 1.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.40942 R2 0.05202 0.40942 A1 0.00000 0.00000 0.04206 A2 0.00000 0.00000 0.00000 0.04206 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04206 0.04206 0.35740 0.46144 RFO step: Lambda= 0.00000000D+00 EMin= 4.20626819D-02 Quartic linear search produced a step of -0.00840. Iteration 1 RMS(Cart)= 0.00004805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.00D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60300 0.00003 0.00007 0.00000 0.00007 2.60307 R2 2.60300 0.00003 0.00007 0.00000 0.00007 2.60307 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.182207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3774 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3774 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.235205 3.027314 0.000000 2 9 0 -1.612654 3.027314 0.000000 3 9 0 1.142244 3.027314 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 F 1.377449 0.000000 3 F 1.377449 2.754898 0.000000 Stoichiometry BeF2 Framework group D*H[O(Be),C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.377449 3 9 0 0.000000 0.000000 -1.377449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0100159 7.0100159 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -26.12945 -26.12816 -4.70363 -1.53981 -1.53312 Alpha occ. eigenvalues -- -0.66620 -0.65304 -0.63092 -0.63092 -0.59400 Alpha occ. eigenvalues -- -0.59400 Alpha virt. eigenvalues -- 0.12461 0.15848 0.15848 0.29554 0.44799 Alpha virt. eigenvalues -- 0.44799 0.74056 0.99704 2.22003 2.22003 Alpha virt. eigenvalues -- 2.38959 2.38959 2.49725 2.65580 3.69026 Alpha virt. eigenvalues -- 4.46206 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -26.12945 -26.12816 -4.70363 -1.53981 -1.53312 1 1 Be 1S 0.00000 0.00070 0.99165 0.00000 -0.08861 2 2S 0.00000 0.00444 0.08467 0.00000 0.02929 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.01625 0.00000 0.00000 0.06396 0.00000 6 3S 0.00000 0.00424 -0.02956 0.00000 0.03251 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00467 0.00000 0.00000 0.00948 0.00000 10 2 F 1S 0.69456 0.69426 -0.00170 -0.17645 -0.17720 11 2S 0.06999 0.06712 0.00038 0.16972 0.16891 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ -0.00218 -0.00149 -0.00185 -0.03533 -0.03252 15 3S -0.02979 -0.02076 -0.00012 0.54785 0.56208 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00725 0.00290 0.00113 -0.04807 -0.05049 19 3 F 1S -0.69456 0.69426 -0.00170 0.17645 -0.17720 20 2S -0.06999 0.06712 0.00038 -0.16972 0.16891 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00218 0.00149 0.00185 -0.03533 0.03252 24 3S 0.02979 -0.02076 -0.00012 -0.54785 0.56208 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00725 -0.00290 -0.00113 -0.04807 0.05049 6 7 8 9 10 (SGU)--O (SGG)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.66620 -0.65304 -0.63092 -0.63092 -0.59400 1 1 Be 1S 0.00000 0.14085 0.00000 0.00000 0.00000 2 2S 0.00000 -0.19760 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.15015 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.15015 0.00000 5 2PZ -0.27596 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.01995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10704 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10704 0.00000 9 3PZ 0.10276 0.00000 0.00000 0.00000 0.00000 10 2 F 1S -0.03110 -0.03123 0.00000 0.00000 0.00000 11 2S 0.03156 0.03322 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.35506 0.00000 0.37405 13 2PY 0.00000 0.00000 0.00000 0.35506 0.00000 14 2PZ 0.35302 0.34910 0.00000 0.00000 0.00000 15 3S 0.14926 0.12926 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.38955 0.00000 0.44482 17 3PY 0.00000 0.00000 0.00000 0.38955 0.00000 18 3PZ 0.35477 0.38726 0.00000 0.00000 0.00000 19 3 F 1S 0.03110 -0.03123 0.00000 0.00000 0.00000 20 2S -0.03156 0.03322 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.35506 0.00000 -0.37405 22 2PY 0.00000 0.00000 0.00000 0.35506 0.00000 23 2PZ 0.35302 -0.34910 0.00000 0.00000 0.00000 24 3S -0.14926 0.12926 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.38955 0.00000 -0.44482 26 3PY 0.00000 0.00000 0.00000 0.38955 0.00000 27 3PZ 0.35477 -0.38726 0.00000 0.00000 0.00000 11 12 13 14 15 (PIG)--O (SGG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- -0.59400 0.12461 0.15848 0.15848 0.29554 1 1 Be 1S 0.00000 -0.16594 0.00000 0.00000 0.00000 2 2S 0.00000 -0.14522 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.14787 0.00000 4 2PY 0.00000 0.00000 0.14787 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17170 6 3S 0.00000 1.29535 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.93823 0.00000 8 3PY 0.00000 0.00000 0.93823 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.34578 10 2 F 1S 0.00000 0.05366 0.00000 0.00000 0.05968 11 2S 0.00000 -0.02844 0.00000 0.00000 -0.02874 12 2PX 0.00000 0.00000 0.00000 -0.14769 0.00000 13 2PY 0.37405 0.00000 -0.14769 0.00000 0.00000 14 2PZ 0.00000 0.09532 0.00000 0.00000 -0.02097 15 3S 0.00000 -0.39180 0.00000 0.00000 -0.49616 16 3PX 0.00000 0.00000 0.00000 -0.23802 0.00000 17 3PY 0.44482 0.00000 -0.23802 0.00000 0.00000 18 3PZ 0.00000 0.14308 0.00000 0.00000 -0.07772 19 3 F 1S 0.00000 0.05366 0.00000 0.00000 -0.05968 20 2S 0.00000 -0.02844 0.00000 0.00000 0.02874 21 2PX 0.00000 0.00000 0.00000 -0.14769 0.00000 22 2PY -0.37405 0.00000 -0.14769 0.00000 0.00000 23 2PZ 0.00000 -0.09532 0.00000 0.00000 -0.02097 24 3S 0.00000 -0.39180 0.00000 0.00000 0.49616 25 3PX 0.00000 0.00000 0.00000 -0.23802 0.00000 26 3PY -0.44482 0.00000 -0.23802 0.00000 0.00000 27 3PZ 0.00000 -0.14308 0.00000 0.00000 -0.07772 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- 0.44799 0.44799 0.74056 0.99704 2.22003 1 1 Be 1S 0.00000 0.00000 -0.00399 0.00000 0.00000 2 2S 0.00000 0.00000 1.90413 0.00000 0.00000 3 2PX 1.23579 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 1.23579 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.86119 0.00000 6 3S 0.00000 0.00000 -1.23627 0.00000 0.00000 7 3PX -0.82220 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.82220 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.47524 0.00000 10 2 F 1S 0.00000 0.00000 0.02350 0.06854 0.00000 11 2S 0.00000 0.00000 -0.01585 -0.07651 0.00000 12 2PX -0.07768 0.00000 0.00000 0.00000 0.71901 13 2PY 0.00000 -0.07768 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.17964 0.25958 0.00000 15 3S 0.00000 0.00000 -0.14996 -0.59024 0.00000 16 3PX -0.09875 0.00000 0.00000 0.00000 -0.67822 17 3PY 0.00000 -0.09875 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.34444 0.52038 0.00000 19 3 F 1S 0.00000 0.00000 0.02350 -0.06854 0.00000 20 2S 0.00000 0.00000 -0.01585 0.07651 0.00000 21 2PX -0.07768 0.00000 0.00000 0.00000 -0.71901 22 2PY 0.00000 -0.07768 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 -0.17964 0.25958 0.00000 24 3S 0.00000 0.00000 -0.14996 0.59024 0.00000 25 3PX -0.09875 0.00000 0.00000 0.00000 0.67822 26 3PY 0.00000 -0.09875 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 -0.34444 0.52038 0.00000 21 22 23 24 25 (PIG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.22003 2.38959 2.38959 2.49725 2.65580 1 1 Be 1S 0.00000 0.00000 0.00000 0.14125 0.00000 2 2S 0.00000 0.00000 0.00000 0.76443 0.00000 3 2PX 0.00000 -0.19482 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.19482 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.03960 6 3S 0.00000 0.00000 0.00000 -0.32496 0.00000 7 3PX 0.00000 -0.16210 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.16210 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.45582 10 2 F 1S 0.00000 0.00000 0.00000 0.02608 0.04593 11 2S 0.00000 0.00000 0.00000 -0.13023 -0.24108 12 2PX 0.00000 -0.71980 0.00000 0.00000 0.00000 13 2PY 0.71901 0.00000 -0.71980 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 -0.71321 -0.69149 15 3S 0.00000 0.00000 0.00000 -0.00641 -0.06913 16 3PX 0.00000 0.76229 0.00000 0.00000 0.00000 17 3PY -0.67822 0.00000 0.76229 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.87305 1.04247 19 3 F 1S 0.00000 0.00000 0.00000 0.02608 -0.04593 20 2S 0.00000 0.00000 0.00000 -0.13023 0.24108 21 2PX 0.00000 -0.71980 0.00000 0.00000 0.00000 22 2PY -0.71901 0.00000 -0.71980 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.71321 -0.69149 24 3S 0.00000 0.00000 0.00000 -0.00641 0.06913 25 3PX 0.00000 0.76229 0.00000 0.00000 0.00000 26 3PY 0.67822 0.00000 0.76229 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 -0.87305 1.04247 26 27 (SGG)--V (SGU)--V Eigenvalues -- 3.69026 4.46206 1 1 Be 1S -0.04957 0.00000 2 2S -0.38934 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 -1.31073 6 3S -0.18602 0.00000 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 -0.13554 10 2 F 1S 0.08514 0.05232 11 2S -1.07798 -1.15681 12 2PX 0.00000 0.00000 13 2PY 0.00000 0.00000 14 2PZ 0.13275 0.22328 15 3S 1.07987 1.62026 16 3PX 0.00000 0.00000 17 3PY 0.00000 0.00000 18 3PZ -0.26903 -0.67586 19 3 F 1S 0.08514 -0.05232 20 2S -1.07798 1.15681 21 2PX 0.00000 0.00000 22 2PY 0.00000 0.00000 23 2PZ -0.13275 0.22328 24 3S 1.07987 -1.62026 25 3PX 0.00000 0.00000 26 3PY 0.00000 0.00000 27 3PZ 0.26903 -0.67586 Density Matrix: 1 2 3 4 5 1 1 Be 1S 2.02211 2 2S 0.10708 0.09419 3 2PX 0.00000 0.00000 0.04509 4 2PY 0.00000 0.00000 0.00000 0.04509 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16102 6 3S -0.07001 0.00482 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03214 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03214 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05535 10 2 F 1S 0.02020 0.00784 0.00000 0.00000 0.01717 11 2S -0.01973 -0.00257 0.00000 0.00000 0.00657 12 2PX 0.00000 0.00000 0.10662 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.10662 0.00000 14 2PZ 0.10044 -0.14020 0.00000 0.00000 -0.19943 15 3S -0.06345 -0.01836 0.00000 0.00000 -0.01327 16 3PX 0.00000 0.00000 0.11698 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.11698 0.00000 18 3PZ 0.12029 -0.15579 0.00000 0.00000 -0.20172 19 3 F 1S 0.02020 0.00784 0.00000 0.00000 -0.01717 20 2S -0.01973 -0.00257 0.00000 0.00000 -0.00657 21 2PX 0.00000 0.00000 0.10662 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.10662 0.00000 23 2PZ -0.10044 0.14020 0.00000 0.00000 -0.19943 24 3S -0.06345 -0.01836 0.00000 0.00000 0.01327 25 3PX 0.00000 0.00000 0.11698 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.11698 0.00000 27 3PZ -0.12029 0.15579 0.00000 0.00000 -0.20172 6 7 8 9 10 6 3S 0.00469 7 3PX 0.00000 0.02291 8 3PY 0.00000 0.00000 0.02291 9 3PZ 0.00000 0.00000 0.00000 0.02134 10 2 F 1S -0.00429 0.00000 0.00000 -0.00324 2.05778 11 2S 0.01021 0.00000 0.00000 0.01036 0.06663 12 2PX 0.00000 0.07601 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.07601 0.00000 0.00000 14 2PZ -0.01595 0.00000 0.00000 0.07186 -0.02487 15 3S 0.03122 0.00000 0.00000 0.04079 -0.48010 16 3PX 0.00000 0.08339 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.08339 0.00000 0.00000 18 3PZ -0.01878 0.00000 0.00000 0.07207 0.00270 19 3 F 1S -0.00429 0.00000 0.00000 0.00324 -0.00029 20 2S 0.01021 0.00000 0.00000 -0.01036 -0.00412 21 2PX 0.00000 0.07601 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.07601 0.00000 0.00000 23 2PZ 0.01595 0.00000 0.00000 0.07186 -0.00017 24 3S 0.03122 0.00000 0.00000 -0.04079 0.00789 25 3PX 0.00000 0.08339 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.08339 0.00000 0.00000 27 3PZ 0.01878 0.00000 0.00000 0.07207 0.00724 11 12 13 14 15 11 2S 0.13768 12 2PX 0.00000 0.53195 13 2PY 0.00000 0.00000 0.53195 14 2PZ 0.02199 0.00000 0.00000 0.49762 15 3S 0.38690 0.00000 0.00000 0.12057 1.31276 16 3PX 0.00000 0.60939 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.60939 0.00000 0.00000 18 3PZ 0.01615 0.00000 0.00000 0.52751 0.09604 19 3 F 1S -0.00412 0.00000 0.00000 0.00017 0.00789 20 2S -0.00112 0.00000 0.00000 0.00202 0.00447 21 2PX 0.00000 -0.02769 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.02769 0.00000 0.00000 23 2PZ -0.00202 0.00000 0.00000 0.00588 0.01305 24 3S 0.00447 0.00000 0.00000 -0.01305 0.01954 25 3PX 0.00000 -0.05614 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.05614 0.00000 0.00000 27 3PZ -0.00197 0.00000 0.00000 -0.01982 0.00958 16 17 18 19 20 16 3PX 0.69923 17 3PY 0.00000 0.69923 18 3PZ 0.00000 0.00000 0.56151 19 3 F 1S 0.00000 0.00000 -0.00724 2.05778 20 2S 0.00000 0.00000 0.00197 0.06663 0.13768 21 2PX -0.05614 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.05614 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 -0.01982 0.02487 -0.02199 24 3S 0.00000 0.00000 -0.00958 -0.48010 0.38690 25 3PX -0.09223 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.09223 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 -0.04861 -0.00270 -0.01615 21 22 23 24 25 21 2PX 0.53195 22 2PY 0.00000 0.53195 23 2PZ 0.00000 0.00000 0.49762 24 3S 0.00000 0.00000 -0.12057 1.31276 25 3PX 0.60939 0.00000 0.00000 0.00000 0.69923 26 3PY 0.00000 0.60939 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.52751 -0.09604 0.00000 26 27 26 3PY 0.69923 27 3PZ 0.00000 0.56151 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.02211 2 2S 0.01501 0.09419 3 2PX 0.00000 0.00000 0.04509 4 2PY 0.00000 0.00000 0.00000 0.04509 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16102 6 3S -0.01240 0.00385 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01892 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01892 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03258 10 2 F 1S 0.00000 0.00019 0.00000 0.00000 0.00081 11 2S -0.00001 -0.00034 0.00000 0.00000 0.00154 12 2PX 0.00000 0.00000 0.00546 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00546 0.00000 14 2PZ -0.00016 0.01263 0.00000 0.00000 0.02402 15 3S -0.00229 -0.00595 0.00000 0.00000 -0.00625 16 3PX 0.00000 0.00000 0.03050 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.03050 0.00000 18 3PZ -0.01316 0.05853 0.00000 0.00000 0.07736 19 3 F 1S 0.00000 0.00019 0.00000 0.00000 0.00081 20 2S -0.00001 -0.00034 0.00000 0.00000 0.00154 21 2PX 0.00000 0.00000 0.00546 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00546 0.00000 23 2PZ -0.00016 0.01263 0.00000 0.00000 0.02402 24 3S -0.00229 -0.00595 0.00000 0.00000 -0.00625 25 3PX 0.00000 0.00000 0.03050 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.03050 0.00000 27 3PZ -0.01316 0.05853 0.00000 0.00000 0.07736 6 7 8 9 10 6 3S 0.00469 7 3PX 0.00000 0.02291 8 3PY 0.00000 0.00000 0.02291 9 3PZ 0.00000 0.00000 0.00000 0.02134 10 2 F 1S -0.00012 0.00000 0.00000 -0.00013 2.05778 11 2S 0.00152 0.00000 0.00000 0.00215 0.01431 12 2PX 0.00000 0.00343 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00343 0.00000 0.00000 14 2PZ 0.00052 0.00000 0.00000 -0.00004 0.00000 15 3S 0.01140 0.00000 0.00000 0.01858 -0.08814 16 3PX 0.00000 0.02101 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.02101 0.00000 0.00000 18 3PZ 0.00343 0.00000 0.00000 0.00175 0.00000 19 3 F 1S -0.00012 0.00000 0.00000 -0.00013 0.00000 20 2S 0.00152 0.00000 0.00000 0.00215 0.00000 21 2PX 0.00000 0.00343 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00343 0.00000 0.00000 23 2PZ 0.00052 0.00000 0.00000 -0.00004 0.00000 24 3S 0.01140 0.00000 0.00000 0.01858 0.00000 25 3PX 0.00000 0.02101 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.02101 0.00000 0.00000 27 3PZ 0.00343 0.00000 0.00000 0.00175 0.00000 11 12 13 14 15 11 2S 0.13768 12 2PX 0.00000 0.53195 13 2PY 0.00000 0.00000 0.53195 14 2PZ 0.00000 0.00000 0.00000 0.49762 15 3S 0.28329 0.00000 0.00000 0.00000 1.31276 16 3PX 0.00000 0.29761 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.29761 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.25762 0.00000 19 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.00000 0.00000 0.00003 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 16 17 18 19 20 16 3PX 0.69923 17 3PY 0.00000 0.69923 18 3PZ 0.00000 0.00000 0.56151 19 3 F 1S 0.00000 0.00000 0.00000 2.05778 20 2S 0.00000 0.00000 0.00000 0.01431 0.13768 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.00005 -0.08814 0.28329 25 3PX -0.00013 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00013 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00085 0.00000 0.00000 21 22 23 24 25 21 2PX 0.53195 22 2PY 0.00000 0.53195 23 2PZ 0.00000 0.00000 0.49762 24 3S 0.00000 0.00000 0.00000 1.31276 25 3PX 0.29761 0.00000 0.00000 0.00000 0.69923 26 3PY 0.00000 0.29761 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.25762 0.00000 0.00000 26 27 26 3PY 0.69923 27 3PZ 0.00000 0.56151 Gross orbital populations: 1 1 1 Be 1S 1.99348 2 2S 0.24317 3 2PX 0.13594 4 2PY 0.13594 5 2PZ 0.32342 6 3S 0.02963 7 3PX 0.09071 8 3PY 0.09071 9 3PZ 0.03337 10 2 F 1S 1.98470 11 2S 0.44013 12 2PX 0.83845 13 2PY 0.83845 14 2PZ 0.79223 15 3S 1.52346 16 3PX 1.04822 17 3PY 1.04822 18 3PZ 0.94795 19 3 F 1S 1.98470 20 2S 0.44013 21 2PX 0.83845 22 2PY 0.83845 23 2PZ 0.79223 24 3S 1.52346 25 3PX 1.04822 26 3PY 1.04822 27 3PZ 0.94795 Condensed to atoms (all electrons): 1 2 3 1 Be 2.462802 0.306786 0.306786 2 F 0.306786 9.154308 0.000719 3 F 0.306786 0.000719 9.154308 Mulliken charges: 1 1 Be 0.923626 2 F -0.461813 3 F -0.461813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.923626 2 F -0.461813 3 F -0.461813 Electronic spatial extent (au): = 156.3768 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= -12.0179 YY= -12.0179 ZZ= -22.2546 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4122 YY= 3.4122 ZZ= -6.8245 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1691 YYYY= -8.1691 ZZZZ= -136.7076 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7230 XXZZ= -21.5427 YYZZ= -21.5427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.321933754311D+01 E-N=-5.956634780261D+02 KE= 2.117507987018D+02 Symmetry AG KE= 1.009784615452D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 6.219319095071D+00 Symmetry B3G KE= 6.219319095071D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.728360012088D+01 Symmetry B2U KE= 5.525049422830D+00 Symmetry B3U KE= 5.525049422830D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -26.129446 36.899846 2 (SGG)--O -26.128164 36.901399 3 (SGG)--O -4.703628 6.691329 4 (SGU)--O -1.539814 3.814744 5 (SGG)--O -1.533120 3.882300 6 (SGU)--O -0.666202 2.927210 7 (SGG)--O -0.653035 3.014202 8 (PIU)--O -0.630920 2.762525 9 (PIU)--O -0.630920 2.762525 10 (PIG)--O -0.594001 3.109660 11 (PIG)--O -0.594001 3.109660 12 (SGG)--V 0.124606 0.889595 13 (PIU)--V 0.158481 0.734193 14 (PIU)--V 0.158481 0.734193 15 (SGU)--V 0.295540 0.725235 16 (PIU)--V 0.447994 1.181641 17 (PIU)--V 0.447994 1.181641 18 (SGG)--V 0.740562 1.840292 19 (SGU)--V 0.997045 3.432960 20 (PIG)--V 2.220033 6.572689 21 (PIG)--V 2.220033 6.572689 22 (PIU)--V 2.389589 6.602462 23 (PIU)--V 2.389589 6.602462 24 (SGG)--V 2.497252 6.733836 25 (SGU)--V 2.655805 6.796326 26 (SGG)--V 3.690259 8.595997 27 (SGU)--V 4.462057 8.833813 Total kinetic energy from orbitals= 2.117507987018D+02 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\Be1F2\FREDZIEGLER\16-Nov-2016\0\\# opt hf/3-21g geom=connectivity pop=full gfprint\\BeF2-6\\0,1\Be,-0.23 520485,3.02731407,0.\F,-1.6126539122,3.02731407,0.\F,1.1422442122,3.02 731407,0.\\Version=EM64M-G09RevD.01\State=1-SGG\HF=-212.5402539\RMSD=9 .749e-09\RMSF=1.496e-05\Dipole=0.,0.,0.\Quadrupole=-5.0738445,2.536922 2,2.5369222,0.,0.,0.\PG=D*H [O(Be1),C*(F1.F1)]\\@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 19:56:44 2016.