Entering Link 1 = C:\G03W\l1.exe PID= 3256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Mar-2010 ****************************************** %chk=D:/ypl07M2/miniproject/Pb52-_opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Pb5(-2)_cluster_optimisation ---------------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 Pb Pb 1 B1 Pb 1 B2 2 A1 Pb 1 B3 2 A2 3 D1 0 Pb 2 B4 1 A3 3 D2 0 Variables: B1 2.89466 B2 2.89466 B3 2.89466 B4 2.89466 A1 60.0853 A2 60.0853 A3 109.36674 D1 70.56364 D2 -35.28182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8947 estimate D2E/DX2 ! ! R2 R(1,3) 2.8947 estimate D2E/DX2 ! ! R3 R(1,4) 2.8947 estimate D2E/DX2 ! ! R4 R(2,3) 2.8984 estimate D2E/DX2 ! ! R5 R(2,4) 2.8984 estimate D2E/DX2 ! ! R6 R(2,5) 2.8947 estimate D2E/DX2 ! ! R7 R(3,4) 2.8984 estimate D2E/DX2 ! ! R8 R(3,5) 2.8947 estimate D2E/DX2 ! ! R9 R(4,5) 2.8947 estimate D2E/DX2 ! ! A1 A(1,2,5) 109.3667 estimate D2E/DX2 ! ! A2 A(1,3,5) 109.3667 estimate D2E/DX2 ! ! A3 A(1,4,5) 109.3667 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 22 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 0.000000 2 82 0 0.000000 0.000000 2.894660 3 82 0 2.509001 0.000000 1.443597 4 82 0 0.834894 -2.366017 1.443597 5 82 0 2.229263 -1.577345 3.854569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 2.894660 0.000000 3 Pb 2.894660 2.898391 0.000000 4 Pb 2.894660 2.898391 2.898391 0.000000 5 Pb 4.723911 2.894660 2.894660 2.894660 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.361955 2 82 0 0.000000 1.673387 0.000000 3 82 0 -1.449196 -0.836693 0.000000 4 82 0 1.449196 -0.836693 0.000000 5 82 0 0.000000 0.000000 -2.361955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2892602 0.1582224 0.1582224 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 28.1058985524 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Defaulting to unpruned grid for atomic number 82. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.98D-02 ExpMax= 8.75D-01 ExpMxC= 8.75D-01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 82. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (A1') (A1') Virtual (A2") (E") (E") (E') (E') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (A2') (E") (E") The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2242034. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 82. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB+HF-LYP) = -17.4325889637 A.U. after 13 cycles Convg = 0.1585D-09 -V/T = 3.9002 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') Virtual (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A1') (A2") (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.32158 -0.19456 -0.13519 -0.13519 -0.09865 Alpha occ. eigenvalues -- 0.08124 0.08948 0.09519 0.09519 0.11281 Alpha occ. eigenvalues -- 0.11281 Alpha virt. eigenvalues -- 0.21693 0.21693 0.24944 0.25601 0.25601 Alpha virt. eigenvalues -- 0.26966 0.28258 0.30380 0.30380 0.44646 Alpha virt. eigenvalues -- 0.46373 0.47047 0.47047 0.47519 0.47519 Alpha virt. eigenvalues -- 0.48885 0.52494 0.52494 0.55534 0.55534 Alpha virt. eigenvalues -- 0.56903 0.57881 0.58389 0.58389 8.13407 Alpha virt. eigenvalues -- 9.30493 9.34124 9.38019 9.38019 Condensed to atoms (all electrons): 1 2 3 4 5 1 Pb 4.000719 0.190175 0.190175 0.190175 -0.142826 2 Pb 0.190175 4.043650 -0.021473 -0.021473 0.190175 3 Pb 0.190175 -0.021473 4.043650 -0.021473 0.190175 4 Pb 0.190175 -0.021473 -0.021473 4.043650 0.190175 5 Pb -0.142826 0.190175 0.190175 0.190175 4.000719 Mulliken atomic charges: 1 1 Pb -0.428418 2 Pb -0.381055 3 Pb -0.381055 4 Pb -0.381055 5 Pb -0.428418 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Pb -0.428418 2 Pb -0.381055 3 Pb -0.381055 4 Pb -0.381055 5 Pb -0.428418 Sum of Mulliken charges= -2.00000 Electronic spatial extent (au): = 545.9748 Charge= -2.0000 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= -114.1683 YY= -114.1683 ZZ= -130.2473 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3597 YY= 5.3597 ZZ= -10.7194 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -20.0718 ZZZ= 0.0000 XYY= 0.0000 XXY= 20.0718 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.3054 YYYY= -877.3054 ZZZZ= -1957.2744 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -292.4351 XXZZ= -402.0786 YYZZ= -402.0786 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.810589855243D+01 E-N=-9.339700849219D+01 KE= 6.010786673101D+00 Symmetry A1 KE= 2.714342305625D+00 Symmetry A2 KE= 5.244272013349D-01 Symmetry B1 KE= 1.130300565372D+00 Symmetry B2 KE= 1.641716600769D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 82. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 82 -0.015060233 0.010656067 -0.026040306 2 82 -0.051846106 0.036684398 0.044996622 3 82 0.064857850 0.036684398 -0.022498311 4 82 -0.013011744 -0.073368796 -0.022498311 5 82 0.015060233 -0.010656067 0.026040306 ------------------------------------------------------------------- Cartesian Forces: Max 0.073368796 RMS 0.036708127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034826324 RMS 0.020126488 Search for a local minimum. Step number 1 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06618 R2 0.00000 0.06618 R3 0.00000 0.00000 0.06618 R4 0.00000 0.00000 0.00000 0.06571 R5 0.00000 0.00000 0.00000 0.00000 0.06571 R6 0.00000 0.00000 0.00000 0.00000 0.00000 R7 0.00000 0.00000 0.00000 0.00000 0.00000 R8 0.00000 0.00000 0.00000 0.00000 0.00000 R9 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 A1 R6 0.06618 R7 0.00000 0.06571 R8 0.00000 0.00000 0.06618 R9 0.00000 0.00000 0.00000 0.06618 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.25000 A3 0.00000 0.25000 Eigenvalues --- 0.06571 0.06571 0.06602 0.06618 0.06618 Eigenvalues --- 0.06618 0.08268 0.08778 0.087781000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.33309957D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.04274814 RMS(Int)= 0.00022237 Iteration 2 RMS(Cart)= 0.00016737 RMS(Int)= 0.00007993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.47011 0.01374 0.00000 0.06464 0.06462 5.53474 R2 5.47011 0.01374 0.00000 0.06464 0.06462 5.53474 R3 5.47011 0.01374 0.00000 0.06464 0.06462 5.53474 R4 5.47717 0.03483 0.00000 0.14562 0.14566 5.62282 R5 5.47717 0.03483 0.00000 0.14562 0.14566 5.62282 R6 5.47011 0.01374 0.00000 0.06464 0.06462 5.53474 R7 5.47717 0.03483 0.00000 0.14562 0.14566 5.62282 R8 5.47011 0.01374 0.00000 0.06464 0.06462 5.53474 R9 5.47011 0.01374 0.00000 0.06464 0.06462 5.53474 A1 1.90881 -0.00545 0.00000 -0.02093 -0.02077 1.88804 A2 1.90881 -0.00545 0.00000 -0.02093 -0.02077 1.88804 A3 1.90881 -0.00545 0.00000 -0.02093 -0.02077 1.88804 Item Value Threshold Converged? Maximum Force 0.034826 0.000450 NO RMS Force 0.020126 0.000300 NO Maximum Displacement 0.079269 0.001800 NO RMS Displacement 0.042776 0.001200 NO Predicted change in Energy=-1.780421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 -0.004808 0.003402 -0.008313 2 82 0 -0.029642 0.020974 2.920386 3 82 0 2.546082 0.020974 1.430734 4 82 0 0.827455 -2.407965 1.430734 5 82 0 2.234071 -1.580747 3.862882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 2.928857 0.000000 3 Pb 2.928857 2.975470 0.000000 4 Pb 2.928857 2.975470 2.975470 0.000000 5 Pb 4.744287 2.928857 2.928857 2.928857 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.372143 2 82 0 0.000000 1.717888 0.000000 3 82 0 -1.487735 -0.858944 0.000000 4 82 0 1.487735 -0.858944 0.000000 5 82 0 0.000000 0.000000 -2.372143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2744679 0.1549649 0.1549649 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 27.6662704920 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Defaulting to unpruned grid for atomic number 82. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') Virtual (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A1') (A2") (E') (E') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.98D-02 ExpMax= 8.75D-01 ExpMxC= 8.75D-01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 82. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2242034. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 82. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB+HF-LYP) = -17.4508895806 A.U. after 13 cycles Convg = 0.7689D-09 -V/T = 3.9345 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 82. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 82 -0.011766355 0.008325440 -0.020344936 2 82 -0.039388402 0.027869785 0.034184728 3 82 0.049273653 0.027869785 -0.017092364 4 82 -0.009885252 -0.055739570 -0.017092364 5 82 0.011766355 -0.008325440 0.020344936 ------------------------------------------------------------------- Cartesian Forces: Max 0.055739570 RMS 0.027968617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026179954 RMS 0.015272469 Search for a local minimum. Step number 2 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06497 R2 -0.00121 0.06497 R3 -0.00121 -0.00121 0.06497 R4 -0.00153 -0.00153 -0.00153 0.06573 R5 -0.00153 -0.00153 -0.00153 0.00002 0.06573 R6 -0.00121 -0.00121 -0.00121 -0.00153 -0.00153 R7 -0.00153 -0.00153 -0.00153 0.00002 0.00002 R8 -0.00121 -0.00121 -0.00121 -0.00153 -0.00153 R9 -0.00121 -0.00121 -0.00121 -0.00153 -0.00153 A1 0.00270 0.00270 0.00270 0.00544 0.00544 A2 0.00270 0.00270 0.00270 0.00544 0.00544 A3 0.00270 0.00270 0.00270 0.00544 0.00544 R6 R7 R8 R9 A1 R6 0.06497 R7 -0.00153 0.06573 R8 -0.00121 -0.00153 0.06497 R9 -0.00121 -0.00153 -0.00121 0.06497 A1 0.00270 0.00544 0.00270 0.00270 0.24609 A2 0.00270 0.00544 0.00270 0.00270 -0.00391 A3 0.00270 0.00544 0.00270 0.00270 -0.00391 A2 A3 A2 0.24609 A3 -0.00391 0.24609 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.05895047 RMS(Int)= 0.00311895 Iteration 2 RMS(Cart)= 0.00209395 RMS(Int)= 0.00026515 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00026514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.53474 0.01078 0.09139 0.00000 0.09132 5.62606 R2 5.53474 0.01078 0.09139 0.00000 0.09132 5.62606 R3 5.53474 0.01078 0.09139 0.00000 0.09132 5.62606 R4 5.62282 0.02618 0.20599 0.00000 0.20612 5.82894 R5 5.62282 0.02618 0.20599 0.00000 0.20612 5.82894 R6 5.53474 0.01078 0.09139 0.00000 0.09132 5.62606 R7 5.62282 0.02618 0.20599 0.00000 0.20612 5.82894 R8 5.53474 0.01078 0.09139 0.00000 0.09132 5.62606 R9 5.53474 0.01078 0.09139 0.00000 0.09132 5.62606 A1 1.88804 -0.00392 -0.02938 0.00000 -0.02887 1.85916 A2 1.88804 -0.00392 -0.02938 0.00000 -0.02887 1.85916 A3 1.88804 -0.00392 -0.02938 0.00000 -0.02887 1.85916 Item Value Threshold Converged? Maximum Force 0.026180 0.000450 NO RMS Force 0.015272 0.000300 NO Maximum Displacement 0.112174 0.001800 NO RMS Displacement 0.060431 0.001200 NO Predicted change in Energy=-1.740881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 -0.011263 0.007970 -0.019475 2 82 0 -0.071589 0.050653 2.956791 3 82 0 2.598556 0.050653 1.412531 4 82 0 0.816928 -2.467324 1.412531 5 82 0 2.240527 -1.585314 3.874044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 2.977183 0.000000 3 Pb 2.977183 3.084544 0.000000 4 Pb 2.977183 3.084544 3.084544 0.000000 5 Pb 4.771646 2.977183 2.977183 2.977183 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.385823 2 82 0 0.000000 1.780862 0.000000 3 82 0 -1.542272 -0.890431 0.000000 4 82 0 1.542272 -0.890431 0.000000 5 82 0 0.000000 0.000000 -2.385823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2553999 0.1505423 0.1505423 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 27.0726207467 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Defaulting to unpruned grid for atomic number 82. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') Virtual (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A1') (A2") (E') (E') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.98D-02 ExpMax= 8.75D-01 ExpMxC= 8.75D-01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 82. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2242034. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 82. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB+HF-LYP) = -17.4690804170 A.U. after 13 cycles Convg = 0.8759D-09 -V/T = 3.9794 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 82. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 82 -0.007738891 0.005475755 -0.013381141 2 82 -0.025099714 0.017759634 0.021783745 3 82 0.031398953 0.017759634 -0.010891872 4 82 -0.006299240 -0.035519269 -0.010891872 5 82 0.007738891 -0.005475755 0.013381141 ------------------------------------------------------------------- Cartesian Forces: Max 0.035519269 RMS 0.017884171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016449698 RMS 0.009716389 Search for a local minimum. Step number 3 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06484 R2 -0.00134 0.06484 R3 -0.00134 -0.00134 0.06484 R4 -0.00230 -0.00230 -0.00230 0.06242 R5 -0.00230 -0.00230 -0.00230 -0.00329 0.06242 R6 -0.00134 -0.00134 -0.00134 -0.00230 -0.00230 R7 -0.00230 -0.00230 -0.00230 -0.00329 -0.00329 R8 -0.00134 -0.00134 -0.00134 -0.00230 -0.00230 R9 -0.00134 -0.00134 -0.00134 -0.00230 -0.00230 A1 0.00284 0.00284 0.00284 0.00601 0.00601 A2 0.00284 0.00284 0.00284 0.00601 0.00601 A3 0.00284 0.00284 0.00284 0.00601 0.00601 R6 R7 R8 R9 A1 R6 0.06484 R7 -0.00230 0.06242 R8 -0.00134 -0.00230 0.06484 R9 -0.00134 -0.00230 -0.00134 0.06484 A1 0.00284 0.00601 0.00284 0.00284 0.24599 A2 0.00284 0.00601 0.00284 0.00284 -0.00401 A3 0.00284 0.00601 0.00284 0.00284 -0.00401 A2 A3 A2 0.24599 A3 -0.00401 0.24599 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.05884124 RMS(Int)= 0.00317922 Iteration 2 RMS(Cart)= 0.00214692 RMS(Int)= 0.00029682 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00029682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.62606 0.00713 0.09132 0.00000 0.09125 5.71731 R2 5.62606 0.00713 0.09132 0.00000 0.09125 5.71731 R3 5.62606 0.00713 0.09132 0.00000 0.09125 5.71731 R4 5.82894 0.01645 0.20612 0.00000 0.20627 6.03521 R5 5.82894 0.01645 0.20612 0.00000 0.20627 6.03521 R6 5.62606 0.00713 0.09132 0.00000 0.09125 5.71731 R7 5.82894 0.01645 0.20612 0.00000 0.20627 6.03521 R8 5.62606 0.00713 0.09132 0.00000 0.09125 5.71731 R9 5.62606 0.00713 0.09132 0.00000 0.09125 5.71731 A1 1.85916 -0.00232 -0.02887 0.00000 -0.02831 1.83085 A2 1.85916 -0.00232 -0.02887 0.00000 -0.02831 1.83085 A3 1.85916 -0.00232 -0.02887 0.00000 -0.02831 1.83085 Item Value Threshold Converged? Maximum Force 0.016450 0.000450 NO RMS Force 0.009716 0.000300 NO Maximum Displacement 0.112253 0.001800 NO RMS Displacement 0.060362 0.001200 NO Predicted change in Energy=-1.020266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 -0.017321 0.012256 -0.029950 2 82 0 -0.113565 0.080354 2.993222 3 82 0 2.651067 0.080354 1.394316 4 82 0 0.806393 -2.526726 1.394316 5 82 0 2.246585 -1.589601 3.884519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 3.025470 0.000000 3 Pb 3.025470 3.193695 0.000000 4 Pb 3.025470 3.193695 3.193695 0.000000 5 Pb 4.797321 3.025470 3.025470 3.025470 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.398660 2 82 0 0.000000 1.843881 0.000000 3 82 0 -1.596848 -0.921940 0.000000 4 82 0 1.596848 -0.921940 0.000000 5 82 0 0.000000 0.000000 -2.398660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382406 0.1463227 0.1463227 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 26.5093520925 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Defaulting to unpruned grid for atomic number 82. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') Virtual (E') (E') (E') (E') (A1') (A2") (A2') (E") (E") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A1') (A2") (E') (E') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.98D-02 ExpMax= 8.75D-01 ExpMxC= 8.75D-01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 82. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2242034. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 82. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB+HF-LYP) = -17.4800268362 A.U. after 13 cycles Convg = 0.8189D-09 -V/T = 4.0201 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 82. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 82 -0.004340942 0.003071491 -0.007505825 2 82 -0.013856631 0.009804443 0.012026006 3 82 0.017334210 0.009804443 -0.006013003 4 82 -0.003477579 -0.019608886 -0.006013003 5 82 0.004340942 -0.003071491 0.007505825 ------------------------------------------------------------------- Cartesian Forces: Max 0.019608886 RMS 0.009891090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008981997 RMS 0.005352565 Search for a local minimum. Step number 4 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06471 R2 -0.00147 0.06471 R3 -0.00147 -0.00147 0.06471 R4 -0.00305 -0.00305 -0.00305 0.05946 R5 -0.00305 -0.00305 -0.00305 -0.00625 0.05946 R6 -0.00147 -0.00147 -0.00147 -0.00305 -0.00305 R7 -0.00305 -0.00305 -0.00305 -0.00625 -0.00625 R8 -0.00147 -0.00147 -0.00147 -0.00305 -0.00305 R9 -0.00147 -0.00147 -0.00147 -0.00305 -0.00305 A1 0.00295 0.00295 0.00295 0.00646 0.00646 A2 0.00295 0.00295 0.00295 0.00646 0.00646 A3 0.00295 0.00295 0.00295 0.00646 0.00646 R6 R7 R8 R9 A1 R6 0.06471 R7 -0.00305 0.05946 R8 -0.00147 -0.00305 0.06471 R9 -0.00147 -0.00305 -0.00147 0.06471 A1 0.00295 0.00646 0.00295 0.00295 0.24592 A2 0.00295 0.00646 0.00295 0.00295 -0.00408 A3 0.00295 0.00646 0.00295 0.00295 -0.00408 A2 A3 A2 0.24592 A3 -0.00408 0.24592 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.574 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.05873403 RMS(Int)= 0.00324291 Iteration 2 RMS(Cart)= 0.00220565 RMS(Int)= 0.00028237 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00028237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.71731 0.00403 0.09125 0.00000 0.09118 5.80848 R2 5.71731 0.00403 0.09125 0.00000 0.09118 5.80848 R3 5.71731 0.00403 0.09125 0.00000 0.09118 5.80848 R4 6.03521 0.00898 0.20627 0.00000 0.20640 6.24161 R5 6.03521 0.00898 0.20627 0.00000 0.20640 6.24161 R6 5.71731 0.00403 0.09125 0.00000 0.09118 5.80848 R7 6.03521 0.00898 0.20627 0.00000 0.20640 6.24161 R8 5.71731 0.00403 0.09125 0.00000 0.09118 5.80848 R9 5.71731 0.00403 0.09125 0.00000 0.09118 5.80848 A1 1.83085 -0.00120 -0.02831 0.00000 -0.02777 1.80308 A2 1.83085 -0.00120 -0.02831 0.00000 -0.02777 1.80308 A3 1.83085 -0.00120 -0.02831 0.00000 -0.02777 1.80308 Item Value Threshold Converged? Maximum Force 0.008982 0.000450 NO RMS Force 0.005353 0.000300 NO Maximum Displacement 0.112328 0.001800 NO RMS Displacement 0.060299 0.001200 NO Predicted change in Energy=-4.659896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 -0.022988 0.016265 -0.039747 2 82 0 -0.155569 0.110075 3.029677 3 82 0 2.703613 0.110075 1.376088 4 82 0 0.795851 -2.586167 1.376088 5 82 0 2.252251 -1.593610 3.894316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 3.073718 0.000000 3 Pb 3.073718 3.302919 0.000000 4 Pb 3.073718 3.302919 3.302919 0.000000 5 Pb 4.821334 3.073718 3.073718 3.073718 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.410667 2 82 0 0.000000 1.906941 0.000000 3 82 0 -1.651460 -0.953471 0.000000 4 82 0 1.651460 -0.953471 0.000000 5 82 0 0.000000 0.000000 -2.410667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2227444 0.1422932 0.1422932 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 25.9739851187 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Defaulting to unpruned grid for atomic number 82. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A1') (A2") (A2') (E") (E") (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.98D-02 ExpMax= 8.75D-01 ExpMxC= 8.75D-01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 82. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2242034. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 82. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB+HF-LYP) = -17.4852588123 A.U. after 13 cycles Convg = 0.5768D-09 -V/T = 4.0570 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 82. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 82 -0.001470647 0.001040576 -0.002542863 2 82 -0.004949298 0.003501941 0.004295437 3 82 0.006191416 0.003501941 -0.002147719 4 82 -0.001242118 -0.007003883 -0.002147719 5 82 0.001470647 -0.001040576 0.002542863 ------------------------------------------------------------------- Cartesian Forces: Max 0.007003883 RMS 0.003512390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003229181 RMS 0.001901102 Search for a local minimum. Step number 5 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06459 R2 -0.00159 0.06459 R3 -0.00159 -0.00159 0.06459 R4 -0.00366 -0.00366 -0.00366 0.05724 R5 -0.00366 -0.00366 -0.00366 -0.00847 0.05724 R6 -0.00159 -0.00159 -0.00159 -0.00366 -0.00366 R7 -0.00366 -0.00366 -0.00366 -0.00847 -0.00847 R8 -0.00159 -0.00159 -0.00159 -0.00366 -0.00366 R9 -0.00159 -0.00159 -0.00159 -0.00366 -0.00366 A1 0.00303 0.00303 0.00303 0.00675 0.00675 A2 0.00303 0.00303 0.00303 0.00675 0.00675 A3 0.00303 0.00303 0.00303 0.00675 0.00675 R6 R7 R8 R9 A1 R6 0.06459 R7 -0.00366 0.05724 R8 -0.00159 -0.00366 0.06459 R9 -0.00159 -0.00366 -0.00159 0.06459 A1 0.00303 0.00675 0.00303 0.00303 0.24588 A2 0.00303 0.00675 0.00303 0.00303 -0.00412 A3 0.00303 0.00675 0.00303 0.00303 -0.00412 A2 A3 A2 0.24588 A3 -0.00412 0.24588 Eigenvalues --- 0.02818 0.06571 0.06571 0.06618 0.06618 Eigenvalues --- 0.06618 0.08020 0.08209 0.082091000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.85873335D-07. Quartic linear search produced a step of 0.67633. Iteration 1 RMS(Cart)= 0.04086733 RMS(Int)= 0.00023750 Iteration 2 RMS(Cart)= 0.00015386 RMS(Int)= 0.00015234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.80848 0.00138 0.06166 -0.00098 0.06065 5.86913 R2 5.80848 0.00138 0.06166 -0.00098 0.06065 5.86913 R3 5.80848 0.00138 0.06166 -0.00098 0.06065 5.86913 R4 6.24161 0.00323 0.13960 0.00084 0.14051 6.38212 R5 6.24161 0.00323 0.13960 0.00084 0.14051 6.38212 R6 5.80848 0.00138 0.06166 -0.00098 0.06065 5.86913 R7 6.24161 0.00323 0.13960 0.00084 0.14051 6.38212 R8 5.80848 0.00138 0.06166 -0.00098 0.06065 5.86913 R9 5.80848 0.00138 0.06166 -0.00098 0.06065 5.86913 A1 1.80308 -0.00044 -0.01878 -0.00048 -0.01897 1.78411 A2 1.80308 -0.00044 -0.01878 -0.00048 -0.01897 1.78411 A3 1.80308 -0.00044 -0.01878 -0.00048 -0.01897 1.78411 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.076467 0.001800 NO RMS Displacement 0.040898 0.001200 NO Predicted change in Energy=-7.296583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 -0.026188 0.018530 -0.045282 2 82 0 -0.184163 0.130307 3.054493 3 82 0 2.739384 0.130307 1.363680 4 82 0 0.788675 -2.626632 1.363680 5 82 0 2.255452 -1.595875 3.899851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 3.105810 0.000000 3 Pb 3.105810 3.377274 0.000000 4 Pb 3.105810 3.377274 3.377274 0.000000 5 Pb 4.834900 3.105810 3.105810 3.105810 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.417450 2 82 0 0.000000 1.949870 0.000000 3 82 0 -1.688637 -0.974935 0.000000 4 82 0 1.688637 -0.974935 0.000000 5 82 0 0.000000 0.000000 -2.417450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2130444 0.1397254 0.1397254 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 25.6289678021 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Defaulting to unpruned grid for atomic number 82. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.98D-02 ExpMax= 8.75D-01 ExpMxC= 8.75D-01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 82. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2242034. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 82. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -17.4861704620 A.U. after 11 cycles Convg = 0.3824D-09 -V/T = 4.0797 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 82. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 82 0.000169441 -0.000119890 0.000292977 2 82 0.000021522 -0.000015228 -0.000018679 3 82 -0.000026924 -0.000015228 0.000009340 4 82 0.000005401 0.000030457 0.000009340 5 82 -0.000169441 0.000119890 -0.000292977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292977 RMS 0.000131902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145566 RMS 0.000113996 Search for a local minimum. Step number 6 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.25D+00 RLast= 2.87D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06455 R2 -0.00163 0.06455 R3 -0.00163 -0.00163 0.06455 R4 -0.00406 -0.00406 -0.00406 0.05574 R5 -0.00406 -0.00406 -0.00406 -0.00997 0.05574 R6 -0.00163 -0.00163 -0.00163 -0.00406 -0.00406 R7 -0.00406 -0.00406 -0.00406 -0.00997 -0.00997 R8 -0.00163 -0.00163 -0.00163 -0.00406 -0.00406 R9 -0.00163 -0.00163 -0.00163 -0.00406 -0.00406 A1 0.00314 0.00314 0.00314 0.00707 0.00707 A2 0.00314 0.00314 0.00314 0.00707 0.00707 A3 0.00314 0.00314 0.00314 0.00707 0.00707 R6 R7 R8 R9 A1 R6 0.06455 R7 -0.00406 0.05574 R8 -0.00163 -0.00406 0.06455 R9 -0.00163 -0.00406 -0.00163 0.06455 A1 0.00314 0.00707 0.00314 0.00314 0.24582 A2 0.00314 0.00707 0.00314 0.00314 -0.00418 A3 0.00314 0.00707 0.00314 0.00314 -0.00418 A2 A3 A2 0.24582 A3 -0.00418 0.24582 Eigenvalues --- 0.02312 0.06571 0.06571 0.06618 0.06618 Eigenvalues --- 0.06618 0.08041 0.08124 0.081241000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86518417D-06. Quartic linear search produced a step of -0.00955. Iteration 1 RMS(Cart)= 0.00115584 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.86913 -0.00015 -0.00058 -0.00159 -0.00216 5.86697 R2 5.86913 -0.00015 -0.00058 -0.00159 -0.00216 5.86697 R3 5.86913 -0.00015 -0.00058 -0.00159 -0.00216 5.86697 R4 6.38212 0.00008 -0.00134 0.00145 0.00011 6.38223 R5 6.38212 0.00008 -0.00134 0.00145 0.00011 6.38223 R6 5.86913 -0.00015 -0.00058 -0.00159 -0.00216 5.86697 R7 6.38212 0.00008 -0.00134 0.00145 0.00011 6.38223 R8 5.86913 -0.00015 -0.00058 -0.00159 -0.00216 5.86697 R9 5.86913 -0.00015 -0.00058 -0.00159 -0.00216 5.86697 A1 1.78411 -0.00006 0.00018 -0.00080 -0.00062 1.78349 A2 1.78411 -0.00006 0.00018 -0.00080 -0.00062 1.78349 A3 1.78411 -0.00006 0.00018 -0.00080 -0.00062 1.78349 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-1.006894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 -0.025482 0.018030 -0.044060 2 82 0 -0.184185 0.130322 3.054512 3 82 0 2.739411 0.130322 1.363671 4 82 0 0.788670 -2.626662 1.363671 5 82 0 2.254745 -1.595375 3.898628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 3.104665 0.000000 3 Pb 3.104665 3.377330 0.000000 4 Pb 3.104665 3.377330 3.377330 0.000000 5 Pb 4.831904 3.104665 3.104665 3.104665 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.415952 2 82 0 0.000000 1.949902 0.000000 3 82 0 -1.688665 -0.974951 0.000000 4 82 0 1.688665 -0.974951 0.000000 5 82 0 0.000000 0.000000 -2.415952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2130374 0.1398403 0.1398403 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 25.6359631167 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Defaulting to unpruned grid for atomic number 82. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2242034. Defaulting to unpruned grid for atomic number 82. SCF Done: E(RB+HF-LYP) = -17.4861719562 A.U. after 7 cycles Convg = 0.9376D-09 -V/T = 4.0792 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 82. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 82 0.000079834 -0.000056487 0.000138039 2 82 -0.000013045 0.000009230 0.000011321 3 82 0.000016319 0.000009230 -0.000005661 4 82 -0.000003274 -0.000018460 -0.000005661 5 82 -0.000079834 0.000056487 -0.000138039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138039 RMS 0.000062390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067960 RMS 0.000057876 Search for a local minimum. Step number 7 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.48D+00 RLast= 5.41D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06201 R2 -0.00417 0.06201 R3 -0.00417 -0.00417 0.06201 R4 -0.00295 -0.00295 -0.00295 0.05528 R5 -0.00295 -0.00295 -0.00295 -0.01043 0.05528 R6 -0.00417 -0.00417 -0.00417 -0.00295 -0.00295 R7 -0.00295 -0.00295 -0.00295 -0.01043 -0.01043 R8 -0.00417 -0.00417 -0.00417 -0.00295 -0.00295 R9 -0.00417 -0.00417 -0.00417 -0.00295 -0.00295 A1 -0.00667 -0.00667 -0.00667 0.01060 0.01060 A2 -0.00667 -0.00667 -0.00667 0.01060 0.01060 A3 -0.00667 -0.00667 -0.00667 0.01060 0.01060 R6 R7 R8 R9 A1 R6 0.06201 R7 -0.00295 0.05528 R8 -0.00417 -0.00295 0.06201 R9 -0.00417 -0.00295 -0.00417 0.06201 A1 -0.00667 0.01060 -0.00667 -0.00667 0.22934 A2 -0.00667 0.01060 -0.00667 -0.00667 -0.02066 A3 -0.00667 0.01060 -0.00667 -0.00667 -0.02066 A2 A3 A2 0.22934 A3 -0.02066 0.22934 Eigenvalues --- 0.02443 0.03941 0.06571 0.06571 0.06618 Eigenvalues --- 0.06618 0.06618 0.08123 0.081231000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52975533D-07. Quartic linear search produced a step of 0.89915. Iteration 1 RMS(Cart)= 0.00123966 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.86697 -0.00007 -0.00195 0.00024 -0.00171 5.86526 R2 5.86697 -0.00007 -0.00195 0.00024 -0.00171 5.86526 R3 5.86697 -0.00007 -0.00195 0.00024 -0.00171 5.86526 R4 6.38223 0.00006 0.00010 0.00134 0.00143 6.38366 R5 6.38223 0.00006 0.00010 0.00134 0.00143 6.38366 R6 5.86697 -0.00007 -0.00195 0.00024 -0.00171 5.86526 R7 6.38223 0.00006 0.00010 0.00134 0.00143 6.38366 R8 5.86697 -0.00007 -0.00195 0.00024 -0.00171 5.86526 R9 5.86697 -0.00007 -0.00195 0.00024 -0.00171 5.86526 A1 1.78349 -0.00003 -0.00056 -0.00027 -0.00083 1.78266 A2 1.78349 -0.00003 -0.00056 -0.00027 -0.00083 1.78266 A3 1.78349 -0.00003 -0.00056 -0.00027 -0.00083 1.78266 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002336 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-5.100551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 -0.024767 0.017524 -0.042823 2 82 0 -0.184477 0.130529 3.054765 3 82 0 2.739775 0.130529 1.363544 4 82 0 0.788596 -2.627075 1.363544 5 82 0 2.254030 -1.594869 3.897392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 3.103761 0.000000 3 Pb 3.103761 3.378088 0.000000 4 Pb 3.103761 3.378088 3.378088 0.000000 5 Pb 4.828874 3.103761 3.103761 3.103761 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.414437 2 82 0 0.000000 1.950340 0.000000 3 82 0 -1.689044 -0.975170 0.000000 4 82 0 1.689044 -0.975170 0.000000 5 82 0 0.000000 0.000000 -2.414437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2129417 0.1399375 0.1399375 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 25.6401387830 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Defaulting to unpruned grid for atomic number 82. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2242034. Defaulting to unpruned grid for atomic number 82. SCF Done: E(RB+HF-LYP) = -17.4861724760 A.U. after 8 cycles Convg = 0.9512D-10 -V/T = 4.0790 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 475. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 82. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 82 -0.000000160 0.000000113 -0.000000277 2 82 -0.000006374 0.000004510 0.000005532 3 82 0.000007973 0.000004510 -0.000002766 4 82 -0.000001600 -0.000009019 -0.000002766 5 82 0.000000160 -0.000000113 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009019 RMS 0.000004281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005113 RMS 0.000002636 Search for a local minimum. Step number 8 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.02D+00 RLast= 5.07D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06208 R2 -0.00410 0.06208 R3 -0.00410 -0.00410 0.06208 R4 -0.00310 -0.00310 -0.00310 0.05557 R5 -0.00310 -0.00310 -0.00310 -0.01014 0.05557 R6 -0.00410 -0.00410 -0.00410 -0.00310 -0.00310 R7 -0.00310 -0.00310 -0.00310 -0.01014 -0.01014 R8 -0.00410 -0.00410 -0.00410 -0.00310 -0.00310 R9 -0.00410 -0.00410 -0.00410 -0.00310 -0.00310 A1 -0.00642 -0.00642 -0.00642 0.01275 0.01275 A2 -0.00642 -0.00642 -0.00642 0.01275 0.01275 A3 -0.00642 -0.00642 -0.00642 0.01275 0.01275 R6 R7 R8 R9 A1 R6 0.06208 R7 -0.00310 0.05557 R8 -0.00410 -0.00310 0.06208 R9 -0.00410 -0.00310 -0.00410 0.06208 A1 -0.00642 0.01275 -0.00642 -0.00642 0.22756 A2 -0.00642 0.01275 -0.00642 -0.00642 -0.02244 A3 -0.00642 0.01275 -0.00642 -0.00642 -0.02244 A2 A3 A2 0.22756 A3 -0.02244 0.22756 Eigenvalues --- 0.02298 0.03893 0.06571 0.06571 0.06618 Eigenvalues --- 0.06618 0.06618 0.08122 0.081221000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.02187. Iteration 1 RMS(Cart)= 0.00006440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.86526 0.00000 -0.00004 0.00007 0.00003 5.86529 R2 5.86526 0.00000 -0.00004 0.00007 0.00003 5.86529 R3 5.86526 0.00000 -0.00004 0.00007 0.00003 5.86529 R4 6.38366 0.00001 0.00003 0.00018 0.00021 6.38387 R5 6.38366 0.00001 0.00003 0.00018 0.00021 6.38387 R6 5.86526 0.00000 -0.00004 0.00007 0.00003 5.86529 R7 6.38366 0.00001 0.00003 0.00018 0.00021 6.38387 R8 5.86526 0.00000 -0.00004 0.00007 0.00003 5.86529 R9 5.86526 0.00000 -0.00004 0.00007 0.00003 5.86529 A1 1.78266 0.00000 -0.00002 -0.00003 -0.00004 1.78261 A2 1.78266 0.00000 -0.00002 -0.00003 -0.00004 1.78261 A3 1.78266 0.00000 -0.00002 -0.00003 -0.00004 1.78261 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.721266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.1038 -DE/DX = 0.0 ! ! R2 R(1,3) 3.1038 -DE/DX = 0.0 ! ! R3 R(1,4) 3.1038 -DE/DX = 0.0 ! ! R4 R(2,3) 3.3781 -DE/DX = 0.0 ! ! R5 R(2,4) 3.3781 -DE/DX = 0.0 ! ! R6 R(2,5) 3.1038 -DE/DX = 0.0 ! ! R7 R(3,4) 3.3781 -DE/DX = 0.0 ! ! R8 R(3,5) 3.1038 -DE/DX = 0.0 ! ! R9 R(4,5) 3.1038 -DE/DX = 0.0 ! ! A1 A(1,2,5) 102.1387 -DE/DX = 0.0 ! ! A2 A(1,3,5) 102.1387 -DE/DX = 0.0 ! ! A3 A(1,4,5) 102.1387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 -0.024767 0.017524 -0.042823 2 82 0 -0.184477 0.130529 3.054765 3 82 0 2.739775 0.130529 1.363544 4 82 0 0.788596 -2.627075 1.363544 5 82 0 2.254030 -1.594869 3.897392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pb 0.000000 2 Pb 3.103761 0.000000 3 Pb 3.103761 3.378088 0.000000 4 Pb 3.103761 3.378088 3.378088 0.000000 5 Pb 4.828874 3.103761 3.103761 3.103761 0.000000 Stoichiometry Pb5(2-) Framework group D3H[C3(Pb.Pb),3C2(Pb)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 82 0 0.000000 0.000000 2.414437 2 82 0 0.000000 1.950340 0.000000 3 82 0 -1.689044 -0.975170 0.000000 4 82 0 1.689044 -0.975170 0.000000 5 82 0 0.000000 0.000000 -2.414437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2129417 0.1399375 0.1399375 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.25943 -0.17484 -0.14837 -0.14837 -0.10265 Alpha occ. eigenvalues -- 0.07549 0.09866 0.09866 0.10521 0.10751 Alpha occ. eigenvalues -- 0.10751 Alpha virt. eigenvalues -- 0.21145 0.21145 0.22802 0.22802 0.24202 Alpha virt. eigenvalues -- 0.24739 0.25118 0.28107 0.28107 0.48050 Alpha virt. eigenvalues -- 0.48050 0.48251 0.48251 0.48742 0.49225 Alpha virt. eigenvalues -- 0.51307 0.51307 0.52776 0.52804 0.52804 Alpha virt. eigenvalues -- 0.53537 0.53979 0.56220 0.56220 7.29364 Alpha virt. eigenvalues -- 8.96099 8.99415 8.99415 9.15379 Condensed to atoms (all electrons): 1 2 3 4 5 1 Pb 3.944754 0.208551 0.208551 0.208551 -0.117567 2 Pb 0.208551 3.857325 0.045173 0.045173 0.208551 3 Pb 0.208551 0.045173 3.857325 0.045173 0.208551 4 Pb 0.208551 0.045173 0.045173 3.857325 0.208551 5 Pb -0.117567 0.208551 0.208551 0.208551 3.944754 Mulliken atomic charges: 1 1 Pb -0.452840 2 Pb -0.364773 3 Pb -0.364773 4 Pb -0.364773 5 Pb -0.452840 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Pb -0.452840 2 Pb -0.364773 3 Pb -0.364773 4 Pb -0.364773 5 Pb -0.452840 Sum of Mulliken charges= -2.00000 Electronic spatial extent (au): = 601.9489 Charge= -2.0000 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= -114.6063 YY= -114.6063 ZZ= -137.1801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5246 YY= 7.5246 ZZ= -15.0492 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -16.9379 ZZZ= 0.0000 XYY= 0.0000 XXY= 16.9379 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1044.8036 YYYY= -1044.8036 ZZZZ= -2115.4350 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -348.2679 XXZZ= -453.8364 YYZZ= -453.8364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.564013878301D+01 E-N=-8.845131490311D+01 KE= 5.679258455804D+00 Symmetry A1 KE= 2.576173448528D+00 Symmetry A2 KE= 4.879219933708D-01 Symmetry B1 KE= 1.045053087225D+00 Symmetry B2 KE= 1.570109926680D+00 Final structure in terms of initial Z-matrix: Pb Pb,1,B1 Pb,1,B2,2,A1 Pb,1,B3,2,A2,3,D1,0 Pb,2,B4,1,A3,3,D2,0 Variables: B1=3.10376095 B2=3.10376095 B3=3.10376095 B4=3.10376095 A1=65.93902295 A2=65.93902295 A3=102.13865625 D1=73.16444934 D2=-36.58222467 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|Pb5(2-)|PCUSER|11-Mar-2010|0||# opt b 3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Pb5(-2)_clu ster_optimisation||-2,1|Pb,-0.0247666139,0.0175239454,-0.0428233892|Pb ,-0.1844765608,0.1305288317,3.0547651367|Pb,2.739775412,0.1305288319,1 .3635440343|Pb,0.7885963544,-2.6270749654,1.3635440342|Pb,2.2540300843 ,-1.5948688134,3.8973921927||Version=IA32W-G03RevE.01|State=1-A1'|HF=- 17.4861725|RMSD=9.512e-011|RMSF=4.281e-006|Thermal=0.|Dipole=0.,0.,0.| PG=D03H [C3(Pb1.Pb1),3C2(Pb1)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 11 18:36:19 2010.