Entering Gaussian System, Link 0=g16 Input=cage.com Output=cage.log Initial command: /gaussian16/g16/l1.exe "/scratch/Gau-5739.inp" -scrdir="/scratch/" Entering Link 1 = /gaussian16/g16/l1.exe PID= 5741. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: EM64L-G16RevB.01 20-Dec-2017 17-Jan-2019 ****************************************** %nprocs=6 Will use up to 6 processors via shared memory. %mem=12GB --------------------------------- #MN15L/def2tzvpp opt freq=noraman --------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-72/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-72/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- propenyl dieniliy ----------------- Symbolic Z-matrix: Charge = -4 Multiplicity = 1 83 -1.57735 3.96908 0. 83 1.57735 3.96908 0. 83 4.22599 -0.61852 0. 83 2.64865 -3.35056 0. 83 -2.64865 -3.35056 0. 83 -4.22599 -0.61852 0. 50 0. 0. 2.53125 50 -2.44299 1.41046 1.64541 50 2.44299 1.41046 1.64541 50 0. -2.82092 1.64541 50 -2.44299 1.41046 -1.64541 50 2.44299 1.41046 -1.64541 50 0. -2.82092 -1.64541 50 0. 0. -2.53125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.1547 estimate D2E/DX2 ! ! R2 R(1,8) 3.1628 estimate D2E/DX2 ! ! R3 R(1,11) 3.1628 estimate D2E/DX2 ! ! R4 R(2,9) 3.1628 estimate D2E/DX2 ! ! R5 R(2,12) 3.1628 estimate D2E/DX2 ! ! R6 R(3,4) 3.1547 estimate D2E/DX2 ! ! R7 R(3,9) 3.1628 estimate D2E/DX2 ! ! R8 R(3,12) 3.1628 estimate D2E/DX2 ! ! R9 R(4,10) 3.1628 estimate D2E/DX2 ! ! R10 R(4,13) 3.1628 estimate D2E/DX2 ! ! R11 R(5,6) 3.1547 estimate D2E/DX2 ! ! R12 R(5,10) 3.1628 estimate D2E/DX2 ! ! R13 R(5,13) 3.1628 estimate D2E/DX2 ! ! R14 R(6,8) 3.1628 estimate D2E/DX2 ! ! R15 R(6,11) 3.1628 estimate D2E/DX2 ! ! R16 R(7,8) 2.9567 estimate D2E/DX2 ! ! R17 R(7,9) 2.9567 estimate D2E/DX2 ! ! R18 R(7,10) 2.9567 estimate D2E/DX2 ! ! R19 R(8,11) 3.2908 estimate D2E/DX2 ! ! R20 R(9,12) 3.2908 estimate D2E/DX2 ! ! R21 R(10,13) 3.2908 estimate D2E/DX2 ! ! R22 R(11,14) 2.9567 estimate D2E/DX2 ! ! R23 R(12,14) 2.9567 estimate D2E/DX2 ! ! R24 R(13,14) 2.9567 estimate D2E/DX2 ! ! A1 A(2,1,8) 105.8843 estimate D2E/DX2 ! ! A2 A(2,1,11) 105.8843 estimate D2E/DX2 ! ! A3 A(1,2,9) 105.8843 estimate D2E/DX2 ! ! A4 A(1,2,12) 105.8843 estimate D2E/DX2 ! ! A5 A(4,3,9) 105.8843 estimate D2E/DX2 ! ! A6 A(4,3,12) 105.8843 estimate D2E/DX2 ! ! A7 A(3,4,10) 105.8843 estimate D2E/DX2 ! ! A8 A(3,4,13) 105.8843 estimate D2E/DX2 ! ! A9 A(6,5,10) 105.8843 estimate D2E/DX2 ! ! A10 A(6,5,13) 105.8843 estimate D2E/DX2 ! ! A11 A(5,6,8) 105.8843 estimate D2E/DX2 ! ! A12 A(5,6,11) 105.8843 estimate D2E/DX2 ! ! A13 A(8,7,9) 111.4297 estimate D2E/DX2 ! ! A14 A(8,7,10) 111.4297 estimate D2E/DX2 ! ! A15 A(9,7,10) 111.4297 estimate D2E/DX2 ! ! A16 A(1,8,6) 113.7417 estimate D2E/DX2 ! ! A17 A(1,8,7) 108.399 estimate D2E/DX2 ! ! A18 A(6,8,7) 108.399 estimate D2E/DX2 ! ! A19 A(7,8,11) 107.4336 estimate D2E/DX2 ! ! A20 A(2,9,3) 113.7417 estimate D2E/DX2 ! ! A21 A(2,9,7) 108.399 estimate D2E/DX2 ! ! A22 A(3,9,7) 108.399 estimate D2E/DX2 ! ! A23 A(7,9,12) 107.4336 estimate D2E/DX2 ! ! A24 A(4,10,5) 113.7417 estimate D2E/DX2 ! ! A25 A(4,10,7) 108.399 estimate D2E/DX2 ! ! A26 A(5,10,7) 108.399 estimate D2E/DX2 ! ! A27 A(7,10,13) 107.4336 estimate D2E/DX2 ! ! A28 A(1,11,6) 113.7417 estimate D2E/DX2 ! ! A29 A(1,11,14) 108.399 estimate D2E/DX2 ! ! A30 A(6,11,14) 108.399 estimate D2E/DX2 ! ! A31 A(8,11,14) 107.4336 estimate D2E/DX2 ! ! A32 A(2,12,3) 113.7417 estimate D2E/DX2 ! ! A33 A(2,12,14) 108.399 estimate D2E/DX2 ! ! A34 A(3,12,14) 108.399 estimate D2E/DX2 ! ! A35 A(9,12,14) 107.4336 estimate D2E/DX2 ! ! A36 A(4,13,5) 113.7417 estimate D2E/DX2 ! ! A37 A(4,13,14) 108.399 estimate D2E/DX2 ! ! A38 A(5,13,14) 108.399 estimate D2E/DX2 ! ! A39 A(10,13,14) 107.4336 estimate D2E/DX2 ! ! A40 A(11,14,12) 111.4297 estimate D2E/DX2 ! ! A41 A(11,14,13) 111.4297 estimate D2E/DX2 ! ! A42 A(12,14,13) 111.4297 estimate D2E/DX2 ! ! D1 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,2,12) 65.4889 estimate D2E/DX2 ! ! D3 D(11,1,2,9) -65.4889 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,6) -121.0078 estimate D2E/DX2 ! ! D6 D(2,1,8,7) -0.3643 estimate D2E/DX2 ! ! D7 D(2,1,11,6) 121.0078 estimate D2E/DX2 ! ! D8 D(2,1,11,14) 0.3643 estimate D2E/DX2 ! ! D9 D(1,2,9,3) 121.0078 estimate D2E/DX2 ! ! D10 D(1,2,9,7) 0.3643 estimate D2E/DX2 ! ! D11 D(1,2,12,3) -121.0078 estimate D2E/DX2 ! ! D12 D(1,2,12,14) -0.3643 estimate D2E/DX2 ! ! D13 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D14 D(9,3,4,13) 65.4889 estimate D2E/DX2 ! ! D15 D(12,3,4,10) -65.4889 estimate D2E/DX2 ! ! D16 D(12,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,9,2) -121.0078 estimate D2E/DX2 ! ! D18 D(4,3,9,7) -0.3643 estimate D2E/DX2 ! ! D19 D(4,3,12,2) 121.0078 estimate D2E/DX2 ! ! D20 D(4,3,12,14) 0.3643 estimate D2E/DX2 ! ! D21 D(3,4,10,5) 121.0078 estimate D2E/DX2 ! ! D22 D(3,4,10,7) 0.3643 estimate D2E/DX2 ! ! D23 D(3,4,13,5) -121.0078 estimate D2E/DX2 ! ! D24 D(3,4,13,14) -0.3643 estimate D2E/DX2 ! ! D25 D(10,5,6,8) 0.0 estimate D2E/DX2 ! ! D26 D(10,5,6,11) 65.4889 estimate D2E/DX2 ! ! D27 D(13,5,6,8) -65.4889 estimate D2E/DX2 ! ! D28 D(13,5,6,11) 0.0 estimate D2E/DX2 ! ! D29 D(6,5,10,4) -121.0078 estimate D2E/DX2 ! ! D30 D(6,5,10,7) -0.3643 estimate D2E/DX2 ! ! D31 D(6,5,13,4) 121.0078 estimate D2E/DX2 ! ! D32 D(6,5,13,14) 0.3643 estimate D2E/DX2 ! ! D33 D(5,6,8,1) 121.0078 estimate D2E/DX2 ! ! D34 D(5,6,8,7) 0.3643 estimate D2E/DX2 ! ! D35 D(5,6,11,1) -121.0078 estimate D2E/DX2 ! ! D36 D(5,6,11,14) -0.3643 estimate D2E/DX2 ! ! D37 D(9,7,8,1) 0.6219 estimate D2E/DX2 ! ! D38 D(9,7,8,6) 124.5264 estimate D2E/DX2 ! ! D39 D(9,7,8,11) 62.5742 estimate D2E/DX2 ! ! D40 D(10,7,8,1) -124.5264 estimate D2E/DX2 ! ! D41 D(10,7,8,6) -0.622 estimate D2E/DX2 ! ! D42 D(10,7,8,11) -62.5742 estimate D2E/DX2 ! ! D43 D(8,7,9,2) -0.6219 estimate D2E/DX2 ! ! D44 D(8,7,9,3) -124.5264 estimate D2E/DX2 ! ! D45 D(8,7,9,12) -62.5742 estimate D2E/DX2 ! ! D46 D(10,7,9,2) 124.5264 estimate D2E/DX2 ! ! D47 D(10,7,9,3) 0.622 estimate D2E/DX2 ! ! D48 D(10,7,9,12) 62.5742 estimate D2E/DX2 ! ! D49 D(8,7,10,4) 124.5264 estimate D2E/DX2 ! ! D50 D(8,7,10,5) 0.622 estimate D2E/DX2 ! ! D51 D(8,7,10,13) 62.5742 estimate D2E/DX2 ! ! D52 D(9,7,10,4) -0.622 estimate D2E/DX2 ! ! D53 D(9,7,10,5) -124.5264 estimate D2E/DX2 ! ! D54 D(9,7,10,13) -62.5742 estimate D2E/DX2 ! ! D55 D(7,8,11,14) 0.0 estimate D2E/DX2 ! ! D56 D(7,9,12,14) 0.0 estimate D2E/DX2 ! ! D57 D(7,10,13,14) 0.0 estimate D2E/DX2 ! ! D58 D(1,11,14,12) -0.6219 estimate D2E/DX2 ! ! D59 D(1,11,14,13) 124.5264 estimate D2E/DX2 ! ! D60 D(6,11,14,12) -124.5264 estimate D2E/DX2 ! ! D61 D(6,11,14,13) 0.622 estimate D2E/DX2 ! ! D62 D(8,11,14,12) -62.5742 estimate D2E/DX2 ! ! D63 D(8,11,14,13) 62.5742 estimate D2E/DX2 ! ! D64 D(2,12,14,11) 0.6219 estimate D2E/DX2 ! ! D65 D(2,12,14,13) -124.5264 estimate D2E/DX2 ! ! D66 D(3,12,14,11) 124.5264 estimate D2E/DX2 ! ! D67 D(3,12,14,13) -0.622 estimate D2E/DX2 ! ! D68 D(9,12,14,11) 62.5742 estimate D2E/DX2 ! ! D69 D(9,12,14,13) -62.5742 estimate D2E/DX2 ! ! D70 D(4,13,14,11) -124.5264 estimate D2E/DX2 ! ! D71 D(4,13,14,12) 0.622 estimate D2E/DX2 ! ! D72 D(5,13,14,11) -0.622 estimate D2E/DX2 ! ! D73 D(5,13,14,12) 124.5264 estimate D2E/DX2 ! ! D74 D(10,13,14,11) -62.5742 estimate D2E/DX2 ! ! D75 D(10,13,14,12) 62.5742 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.577346 3.969077 0.000000 2 83 0 1.577346 3.969077 0.000000 3 83 0 4.225994 -0.618517 0.000000 4 83 0 2.648648 -3.350560 0.000000 5 83 0 -2.648648 -3.350560 0.000000 6 83 0 -4.225994 -0.618517 0.000000 7 50 0 0.000000 0.000000 2.531248 8 50 0 -2.442987 1.410459 1.645409 9 50 0 2.442987 1.410459 1.645409 10 50 0 0.000000 -2.820919 1.645409 11 50 0 -2.442987 1.410459 -1.645409 12 50 0 2.442987 1.410459 -1.645409 13 50 0 0.000000 -2.820919 -1.645409 14 50 0 0.000000 0.000000 -2.531248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.154692 0.000000 3 Bi 7.397619 5.297297 0.000000 4 Bi 8.451989 7.397619 3.154692 0.000000 5 Bi 7.397619 8.451989 7.397619 5.297296 0.000000 6 Bi 5.297297 7.397619 8.451988 7.397619 3.154692 7 Sn 4.964757 4.964757 4.964756 4.964756 4.964756 8 Sn 3.162789 5.041525 7.162361 7.162361 5.041524 9 Sn 5.041525 3.162789 3.162788 5.041524 7.162361 10 Sn 7.162363 7.162363 5.041525 3.162788 3.162788 11 Sn 3.162789 5.041525 7.162361 7.162361 5.041524 12 Sn 5.041525 3.162789 3.162788 5.041524 7.162361 13 Sn 7.162363 7.162363 5.041525 3.162788 3.162788 14 Sn 4.964757 4.964757 4.964756 4.964756 4.964756 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.964756 0.000000 8 Sn 3.162788 2.956737 0.000000 9 Sn 7.162361 2.956737 4.885974 0.000000 10 Sn 5.041525 2.956737 4.885974 4.885974 0.000000 11 Sn 3.162788 5.040044 3.290818 5.890859 5.890860 12 Sn 7.162361 5.040044 5.890859 3.290818 5.890860 13 Sn 5.041525 5.040044 5.890860 5.890860 3.290818 14 Sn 4.964756 5.062496 5.040044 5.040044 5.040044 11 12 13 14 11 Sn 0.000000 12 Sn 4.885974 0.000000 13 Sn 4.885974 4.885974 0.000000 14 Sn 2.956737 2.956737 2.956737 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.577346 3.969077 0.000000 2 83 0 1.577346 3.969077 0.000000 3 83 0 4.225995 -0.618517 0.000000 4 83 0 2.648649 -3.350560 -0.000000 5 83 0 -2.648649 -3.350560 0.000000 6 83 0 -4.225995 -0.618517 0.000000 7 50 0 -0.000000 0.000000 2.531248 8 50 0 -2.442987 1.410459 1.645409 9 50 0 2.442987 1.410459 1.645409 10 50 0 -0.000000 -2.820918 1.645409 11 50 0 -2.442987 1.410459 -1.645409 12 50 0 2.442987 1.410459 -1.645409 13 50 0 -0.000000 -2.820918 -1.645409 14 50 0 0.000000 0.000000 -2.531248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0285895 0.0285895 0.0177313 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5184.3395700213 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21837 LenP2D= 50364. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.50D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. ExpMin= 4.62D-02 ExpMax= 1.58D+03 ExpMxC= 2.37D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 83. 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 (E') (E') (A1') (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (A1') (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1") (E") (E") (A2") (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1") (A2') (E") (E") (A2") (A1') (E') (E') (E') (E') (A2') (E") (E") (A1") (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (A2") (A1') (A2") Virtual (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E") (E") (A2") (E') (E') (A2") (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A2') (A1") (E') (E') (A1') (A2") (E") (E") (A1') (A2") (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") (E") (E") (A1') (A1') (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A1") (A2") (E") (E") (A1') (A2') (E') (E') (A2") (E") (E") (E') (E') (A2') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (E') (E') (A1') (E") (E") (A1") (A1') (E') (E') (A2") (E") (E") (A1') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E") (E") (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (E') (E') (E") (E") (A2') (A1') (E') (E') (E') (E') (A2") (A2') (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (A1") (A1') (E") (E") (E') (E') (A2") (E') (E') (A2') (E") (E") (A2") (A1') (E") (E") (E') (E') (E') (E') (A2') (E") (E") (A1') (A1") (A1') (A2") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E') (E') (A2') (A1') (A1") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (E') (E') (A1") (E") (E") (E') (E') (A1") (A1') (A2') (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (A1") (E") (E") (A2') (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A2") (E") (E") (A1") (A2') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (A2') (A2") (A1") (E") (E") (E') (E') (E") (E") (A2") (E") (E") (A1") (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (E') (E') (A1") (A1') (E') (E') (A2") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (A2") (E') (E') (E') (E') (A2') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (A1") (E") (E") (A2") (E") (E") (E') (E') (A2') (E') (E') (A1") (A1') (E") (E") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") (A1') (E") (E") (A1") (E') (E') (E') (E') (E") (E") (A2') (A2") (A1") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (E') (E') (A2') (E') (E') (A2") (E") (E") (A1") (A1') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A2') (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (A1") (A2') (E") (E") (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (A1') (A2") (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 1 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 6 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RMN15L) = -2993.19401880 A.U. after 19 cycles NFock= 19 Conv=0.37D-08 -V/T= 3.8077 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?A) (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (A2") (A1') (?B) (?B) (?B) (?A) (?A) (?A) (?C) (?C) (?C) (?D) (?D) (?D) (?B) (?B) (?B) (A2') (E') (E') (?B) (?B) (?B) (?C) (?C) (?C) (?A) (?A) (?A) (A1") (E") (E") (A1') (E') (E') (?C) (?C) (?C) (E") (E") (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (A1") (E") (E") (A2") (E") (E") (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A1") (E") (E") (A2") (E') (E') (A1') (A2") Virtual (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (A2') (A1") (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A1') (A2') (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2") (A2') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (A1") (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A2") (A1") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2') (A2") (E") (E") (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (E") (E") (E") (E") (A1') (A1") (A2") (E') (E') (E") (E") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A1") (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2') (A1') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (E") (E") (A2') (E') (E') (E') (E') (A1') (E") (E") (A1") (A2') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1") (E") (E") (A2') (A1') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A2") (A2") (A2') (E') (E') (A1") (A1') (E") (E") (E") (E") (A2") (A1") (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1") (A1') (E') (E') (A2") (A2') (E") (E") (E') (E') (E') (E') (A1') (E") (E") (E") (E") (A2") (A2') (E') (E') (E') (E') (A1") (E") (E") (E") (E") (E') (E') (A1') (A1') (A1") (E') (E') (A2') (E') (E') (A2") (A2") (A1') (E") (E") (E') (E') (A2') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2') (A2") (A2') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A1") (A1') (E') (E') (E") (E") (A1") (A2") (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (A1") (A1') (E") (E") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1") (A2") (E') (E') (A1') (A2") (A2') (E") (E") (E') (E') (A2') (E") (E") (E') (E') (A2") (E") (E") (A1") (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (A1') (A2") (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -5.54751 -5.54751 -5.54751 -5.54751 -5.54751 Alpha occ. eigenvalues -- -5.54751 -4.68078 -4.68078 -4.68078 -4.68078 Alpha occ. eigenvalues -- -4.68077 -4.68077 -4.66490 -4.66490 -3.28751 Alpha occ. eigenvalues -- -3.28751 -3.28751 -3.28743 -3.28743 -3.28743 Alpha occ. eigenvalues -- -3.28633 -3.28633 -3.28633 -3.28632 -3.28632 Alpha occ. eigenvalues -- -3.28632 -3.28545 -3.28545 -3.28545 -3.28542 Alpha occ. eigenvalues -- -3.28542 -3.28542 -3.01860 -3.01860 -3.01860 Alpha occ. eigenvalues -- -3.01856 -3.01856 -3.01856 -3.01789 -3.01789 Alpha occ. eigenvalues -- -3.01789 -3.01788 -3.01788 -3.01788 -3.01550 Alpha occ. eigenvalues -- -3.01550 -3.01550 -3.01550 -3.01550 -3.01549 Alpha occ. eigenvalues -- -3.00193 -3.00193 -3.00193 -3.00193 -3.00040 Alpha occ. eigenvalues -- -3.00040 -0.64623 -0.64622 -0.64622 -0.64351 Alpha occ. eigenvalues -- -0.64351 -0.64350 -0.64348 -0.64348 -0.64345 Alpha occ. eigenvalues -- -0.64213 -0.64213 -0.64212 -0.64190 -0.64187 Alpha occ. eigenvalues -- -0.64187 -0.64140 -0.64138 -0.64138 -0.64102 Alpha occ. eigenvalues -- -0.64102 -0.64100 -0.64019 -0.64019 -0.64019 Alpha occ. eigenvalues -- -0.64013 -0.64012 -0.64012 -0.63896 -0.63896 Alpha occ. eigenvalues -- -0.63895 -0.58596 -0.58596 -0.58589 -0.58492 Alpha occ. eigenvalues -- -0.58492 -0.58482 -0.58423 -0.58423 -0.58394 Alpha occ. eigenvalues -- -0.58394 -0.58376 -0.58362 -0.58354 -0.58354 Alpha occ. eigenvalues -- -0.58334 -0.58273 -0.58273 -0.58248 -0.58243 Alpha occ. eigenvalues -- -0.58243 -0.58207 -0.58207 -0.58205 -0.58192 Alpha occ. eigenvalues -- -0.58192 -0.58189 -0.58177 -0.58165 -0.58165 Alpha occ. eigenvalues -- -0.58130 -0.56740 -0.56740 -0.56736 -0.56736 Alpha occ. eigenvalues -- -0.56607 -0.56607 -0.56600 -0.56600 -0.56571 Alpha occ. eigenvalues -- -0.56568 -0.18664 -0.18121 -0.18121 -0.14740 Alpha occ. eigenvalues -- -0.14740 -0.13843 -0.06485 -0.05309 -0.02092 Alpha occ. eigenvalues -- -0.02092 0.00215 0.00215 0.03058 0.06373 Alpha occ. eigenvalues -- 0.15257 0.15257 0.15811 0.15811 0.15829 Alpha occ. eigenvalues -- 0.16417 0.16417 0.17709 0.17709 0.18250 Alpha occ. eigenvalues -- 0.19002 0.19391 0.20224 0.20224 0.21271 Alpha occ. eigenvalues -- 0.21349 0.21349 0.22415 0.23036 Alpha virt. eigenvalues -- 0.26220 0.26220 0.26996 0.26996 0.28233 Alpha virt. eigenvalues -- 0.28247 0.28839 0.28839 0.28950 0.28950 Alpha virt. eigenvalues -- 0.30691 0.30691 0.31487 0.32034 0.32034 Alpha virt. eigenvalues -- 0.32100 0.32699 0.33856 0.35719 0.37285 Alpha virt. eigenvalues -- 0.37285 0.39090 0.39090 0.39250 0.39271 Alpha virt. eigenvalues -- 0.39274 0.39274 0.39788 0.39788 0.39886 Alpha virt. eigenvalues -- 0.40784 0.40784 0.41700 0.41700 0.42316 Alpha virt. eigenvalues -- 0.42316 0.42340 0.42593 0.42624 0.42624 Alpha virt. eigenvalues -- 0.43111 0.43368 0.43368 0.43907 0.43907 Alpha virt. eigenvalues -- 0.44110 0.45760 0.46328 0.46459 0.46558 Alpha virt. eigenvalues -- 0.46558 0.47724 0.47724 0.47855 0.48166 Alpha virt. eigenvalues -- 0.48166 0.48625 0.48625 0.48633 0.49395 Alpha virt. eigenvalues -- 0.49395 0.50245 0.50264 0.50834 0.50834 Alpha virt. eigenvalues -- 0.52490 0.52884 0.52884 0.53461 0.54409 Alpha virt. eigenvalues -- 0.54409 0.57478 0.57478 0.57832 0.58370 Alpha virt. eigenvalues -- 0.59137 0.59137 0.59268 0.59669 0.60186 Alpha virt. eigenvalues -- 0.60186 0.61205 0.61405 0.61405 0.62467 Alpha virt. eigenvalues -- 0.64268 0.64268 0.64294 0.64794 0.64922 Alpha virt. eigenvalues -- 0.64922 0.66165 0.66165 0.66819 0.66819 Alpha virt. eigenvalues -- 0.67494 0.67494 0.68334 0.68565 0.68565 Alpha virt. eigenvalues -- 0.70306 0.70875 0.70875 0.71093 0.71676 Alpha virt. eigenvalues -- 0.71676 0.71789 0.72379 0.72379 0.73209 Alpha virt. eigenvalues -- 0.73665 0.75308 0.75308 0.76099 0.76317 Alpha virt. eigenvalues -- 0.76317 0.76892 0.77551 0.77983 0.78991 Alpha virt. eigenvalues -- 0.78991 0.79083 0.79083 0.79433 0.80121 Alpha virt. eigenvalues -- 0.80121 0.81874 0.81874 0.81957 0.81957 Alpha virt. eigenvalues -- 0.82466 0.82637 0.82687 0.83315 0.83315 Alpha virt. eigenvalues -- 0.84755 0.84755 0.87694 0.87696 0.87696 Alpha virt. eigenvalues -- 0.88879 0.88879 0.90293 0.90293 0.91269 Alpha virt. eigenvalues -- 0.93040 0.93652 0.93652 0.93714 0.95370 Alpha virt. eigenvalues -- 0.95370 0.98186 0.98524 0.99442 0.99442 Alpha virt. eigenvalues -- 0.99551 0.99551 0.99950 1.00849 1.00849 Alpha virt. eigenvalues -- 1.01085 1.01193 1.01193 1.01263 1.01368 Alpha virt. eigenvalues -- 1.02504 1.02504 1.03067 1.03135 1.03135 Alpha virt. eigenvalues -- 1.03590 1.03910 1.03910 1.03946 1.05059 Alpha virt. eigenvalues -- 1.05059 1.05212 1.05212 1.05535 1.06024 Alpha virt. eigenvalues -- 1.07388 1.07388 1.07563 1.09217 1.09217 Alpha virt. eigenvalues -- 1.09379 1.09856 1.10484 1.10484 1.11098 Alpha virt. eigenvalues -- 1.11098 1.11905 1.12318 1.12903 1.12903 Alpha virt. eigenvalues -- 1.13099 1.13214 1.13214 1.14214 1.14214 Alpha virt. eigenvalues -- 1.15883 1.17855 1.18088 1.18088 1.18167 Alpha virt. eigenvalues -- 1.18167 1.18662 1.18775 1.19545 1.21700 Alpha virt. eigenvalues -- 1.21700 1.22221 1.22221 1.23005 1.23512 Alpha virt. eigenvalues -- 1.24643 1.24643 1.24997 1.25060 1.25060 Alpha virt. eigenvalues -- 1.25683 1.25683 1.26263 1.26371 1.26633 Alpha virt. eigenvalues -- 1.26633 1.27136 1.27564 1.27564 1.28435 Alpha virt. eigenvalues -- 1.28513 1.28513 1.29816 1.29816 1.29934 Alpha virt. eigenvalues -- 1.30974 1.31877 1.31877 1.32372 1.32372 Alpha virt. eigenvalues -- 1.33896 1.34182 1.34182 1.35174 1.35174 Alpha virt. eigenvalues -- 1.35179 1.35601 1.35601 1.35972 1.36264 Alpha virt. eigenvalues -- 1.36806 1.37209 1.37209 1.38363 1.38363 Alpha virt. eigenvalues -- 1.41174 1.41174 1.42574 1.44929 1.44929 Alpha virt. eigenvalues -- 1.45246 1.46408 1.46497 1.46497 1.47614 Alpha virt. eigenvalues -- 1.52478 1.53078 1.53078 1.55115 1.55115 Alpha virt. eigenvalues -- 1.55158 1.57685 1.57685 1.58291 1.58291 Alpha virt. eigenvalues -- 1.58628 1.59274 1.60146 1.60146 1.60903 Alpha virt. eigenvalues -- 1.60903 1.61395 1.61395 1.61751 1.61866 Alpha virt. eigenvalues -- 1.61866 1.62622 1.63187 1.63353 1.64726 Alpha virt. eigenvalues -- 1.64726 1.64938 1.65157 1.65331 1.65331 Alpha virt. eigenvalues -- 1.65853 1.65853 1.66072 1.67279 1.67928 Alpha virt. eigenvalues -- 1.67928 1.68206 1.68216 1.68216 1.68377 Alpha virt. eigenvalues -- 1.68377 1.68886 1.68886 1.69419 1.69469 Alpha virt. eigenvalues -- 1.69716 1.71207 1.71207 1.71539 1.72618 Alpha virt. eigenvalues -- 1.72835 1.72835 1.73374 1.73374 1.74257 Alpha virt. eigenvalues -- 1.74257 1.74678 1.75044 1.75044 1.75424 Alpha virt. eigenvalues -- 1.75424 1.75973 1.76207 1.76736 1.76736 Alpha virt. eigenvalues -- 1.77443 1.77443 1.78396 1.80193 1.80193 Alpha virt. eigenvalues -- 1.81640 1.81640 1.81724 1.81724 1.82700 Alpha virt. eigenvalues -- 1.83942 1.84497 1.86767 1.86767 1.87720 Alpha virt. eigenvalues -- 1.88658 1.88658 1.89201 1.90014 1.91150 Alpha virt. eigenvalues -- 1.91602 1.91602 1.92125 1.92125 1.94049 Alpha virt. eigenvalues -- 1.94134 1.94134 1.95178 1.95178 2.46066 Alpha virt. eigenvalues -- 2.46066 2.46621 2.47525 2.47525 2.49752 Alpha virt. eigenvalues -- 2.50801 2.50801 2.51362 2.51494 2.51946 Alpha virt. eigenvalues -- 2.53764 2.53911 2.53911 2.53927 2.53927 Alpha virt. eigenvalues -- 2.54122 2.55105 2.55105 2.55685 2.55685 Alpha virt. eigenvalues -- 2.56482 2.56482 2.56804 2.58418 2.59085 Alpha virt. eigenvalues -- 2.59085 2.64873 2.64873 2.65576 2.66676 Alpha virt. eigenvalues -- 2.68035 2.68587 2.68587 2.68650 2.68650 Alpha virt. eigenvalues -- 2.69469 2.71092 2.71349 2.71349 2.73869 Alpha virt. eigenvalues -- 2.73869 2.76143 2.76432 2.78694 2.78694 Alpha virt. eigenvalues -- 2.79120 2.80574 2.81686 2.81686 2.83156 Alpha virt. eigenvalues -- 2.83156 2.83298 2.83298 2.84637 2.85538 Alpha virt. eigenvalues -- 2.86128 2.86399 2.86399 2.86958 2.86958 Alpha virt. eigenvalues -- 2.87659 2.87659 2.88216 2.88828 2.88828 Alpha virt. eigenvalues -- 2.88926 2.89397 2.90736 2.90736 2.92077 Alpha virt. eigenvalues -- 2.92077 2.94114 2.94114 2.94518 2.94888 Alpha virt. eigenvalues -- 2.99765 2.99765 3.00009 3.00716 3.01633 Alpha virt. eigenvalues -- 3.02754 3.02754 3.09005 3.09005 3.09056 Alpha virt. eigenvalues -- 3.09151 3.09151 3.10296 3.10296 3.12021 Alpha virt. eigenvalues -- 3.12661 3.12661 3.12986 3.16112 3.16112 Alpha virt. eigenvalues -- 3.16243 3.21616 3.46284 3.53186 3.60576 Alpha virt. eigenvalues -- 3.60576 3.63133 3.63133 3.63927 3.63927 Alpha virt. eigenvalues -- 3.64073 3.67397 3.71713 3.73024 3.73728 Alpha virt. eigenvalues -- 3.73728 36.24292 36.24292 36.24910 36.25512 Alpha virt. eigenvalues -- 36.25619 36.25619 36.28318 36.29532 36.29532 Alpha virt. eigenvalues -- 36.31643 36.31643 36.33726 36.35678 36.38579 Alpha virt. eigenvalues -- 36.38579 36.48982 36.48982 36.51138 36.92702 Alpha virt. eigenvalues -- 37.02045 37.02052 37.02052 37.03142 37.08494 Alpha virt. eigenvalues -- 37.08494 37.11181 37.12482 37.12482 37.12640 Alpha virt. eigenvalues -- 37.12640 37.18744 37.21232 37.71180 37.74148 Alpha virt. eigenvalues -- 37.74148 37.74625 37.77293 37.77293 37.78810 Alpha virt. eigenvalues -- 37.80343 37.80343 37.82385 37.82385 37.83622 Alpha virt. eigenvalues -- 37.85369 37.85369 37.86760 37.90234 37.92727 Alpha virt. eigenvalues -- 37.95817 37.95817 37.96069 37.96069 38.04585 Alpha virt. eigenvalues -- 38.04585 38.04839 114.26580 114.29826 114.31845 Alpha virt. eigenvalues -- 114.31845 114.33302 114.33302 114.35402 114.37351 Alpha virt. eigenvalues -- 120.86011 120.86352 120.86352 120.89021 120.89021 Alpha virt. eigenvalues -- 120.89049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Bi 23.168146 0.262690 0.004190 0.000998 0.004190 -0.005158 2 Bi 0.262690 23.168146 -0.005158 0.004190 0.000998 0.004190 3 Bi 0.004190 -0.005158 23.168146 0.262690 0.004190 0.000998 4 Bi 0.000998 0.004190 0.262690 23.168146 -0.005158 0.004190 5 Bi 0.004190 0.000998 0.004190 -0.005158 23.168146 0.262690 6 Bi -0.005158 0.004190 0.000998 0.004190 0.262690 23.168146 7 Sn -0.047732 -0.047732 -0.047732 -0.047732 -0.047732 -0.047732 8 Sn 0.110039 -0.058669 0.003008 0.003008 -0.058669 0.110039 9 Sn -0.058669 0.110039 0.110039 -0.058669 0.003008 0.003008 10 Sn 0.003008 0.003008 -0.058669 0.110039 0.110039 -0.058669 11 Sn 0.110039 -0.058669 0.003008 0.003008 -0.058669 0.110039 12 Sn -0.058669 0.110039 0.110039 -0.058669 0.003008 0.003008 13 Sn 0.003008 0.003008 -0.058669 0.110039 0.110039 -0.058669 14 Sn -0.047732 -0.047732 -0.047732 -0.047732 -0.047732 -0.047732 7 8 9 10 11 12 1 Bi -0.047732 0.110039 -0.058669 0.003008 0.110039 -0.058669 2 Bi -0.047732 -0.058669 0.110039 0.003008 -0.058669 0.110039 3 Bi -0.047732 0.003008 0.110039 -0.058669 0.003008 0.110039 4 Bi -0.047732 0.003008 -0.058669 0.110039 0.003008 -0.058669 5 Bi -0.047732 -0.058669 0.003008 0.110039 -0.058669 0.003008 6 Bi -0.047732 0.110039 0.003008 -0.058669 0.110039 0.003008 7 Sn 21.482695 0.357627 0.357627 0.357627 -0.047460 -0.047460 8 Sn 0.357627 21.922995 -0.015479 -0.015479 -0.049238 -0.031960 9 Sn 0.357627 -0.015479 21.922995 -0.015479 -0.031960 -0.049238 10 Sn 0.357627 -0.015479 -0.015479 21.922995 -0.031960 -0.031960 11 Sn -0.047460 -0.049238 -0.031960 -0.031960 21.922995 -0.015479 12 Sn -0.047460 -0.031960 -0.049238 -0.031960 -0.015479 21.922995 13 Sn -0.047460 -0.031960 -0.031960 -0.049238 -0.015479 -0.015479 14 Sn -0.065264 -0.047460 -0.047460 -0.047460 0.357627 0.357627 13 14 1 Bi 0.003008 -0.047732 2 Bi 0.003008 -0.047732 3 Bi -0.058669 -0.047732 4 Bi 0.110039 -0.047732 5 Bi 0.110039 -0.047732 6 Bi -0.058669 -0.047732 7 Sn -0.047460 -0.065264 8 Sn -0.031960 -0.047460 9 Sn -0.031960 -0.047460 10 Sn -0.049238 -0.047460 11 Sn -0.015479 0.357627 12 Sn -0.015479 0.357627 13 Sn 21.922995 0.357627 14 Sn 0.357627 21.482695 Mulliken charges: 1 1 Bi -0.448350 2 Bi -0.448350 3 Bi -0.448350 4 Bi -0.448350 5 Bi -0.448350 6 Bi -0.448350 7 Sn -0.061538 8 Sn -0.197804 9 Sn -0.197804 10 Sn -0.197804 11 Sn -0.197804 12 Sn -0.197804 13 Sn -0.197804 14 Sn -0.061538 Sum of Mulliken charges = -4.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Bi -0.448350 2 Bi -0.448350 3 Bi -0.448350 4 Bi -0.448350 5 Bi -0.448350 6 Bi -0.448350 7 Sn -0.061538 8 Sn -0.197804 9 Sn -0.197804 10 Sn -0.197804 11 Sn -0.197804 12 Sn -0.197804 13 Sn -0.197804 14 Sn -0.061538 Electronic spatial extent (au): = 16333.1956 Charge= -4.0000 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= -619.0203 YY= -619.0203 ZZ= -523.4368 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8612 YY= -31.8612 ZZ= 63.7224 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -48.5066 ZZZ= 0.0000 XYY= 0.0000 XXY= 48.5066 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20089.7792 YYYY= -20089.7792 ZZZZ= -7339.9312 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -6696.5931 XXZZ= -4224.2245 YYZZ= -4224.2245 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.184339570021D+03 E-N=-1.679685058866D+04 KE= 1.066083668829D+03 Symmetry A1 KE= 3.264107910364D+02 Symmetry A2 KE= 2.068111459509D+02 Symmetry B1 KE= 2.760183181764D+02 Symmetry B2 KE= 2.568434136650D+02 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21837 LenP2D= 50364. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 0.005692711 -0.006042328 0.000000000 2 83 -0.005692711 -0.006042328 0.000000000 3 83 -0.008079165 -0.001908869 0.000000000 4 83 -0.002386454 0.007951197 0.000000000 5 83 0.002386454 0.007951197 -0.000000000 6 83 0.008079165 -0.001908869 0.000000000 7 50 0.000000000 0.000000000 0.001617293 8 50 0.002956065 -0.001706685 -0.000971025 9 50 -0.002956065 -0.001706685 -0.000971025 10 50 -0.000000000 0.003413369 -0.000971026 11 50 0.002956065 -0.001706685 0.000971025 12 50 -0.002956065 -0.001706685 0.000971025 13 50 -0.000000000 0.003413369 0.000971026 14 50 -0.000000000 0.000000000 -0.001617293 ------------------------------------------------------------------- Cartesian Forces: Max 0.008079165 RMS 0.003430588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007731717 RMS 0.001923457 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02348 0.02394 0.02394 0.03366 0.03366 Eigenvalues --- 0.03391 0.03757 0.03757 0.03817 0.03971 Eigenvalues --- 0.03971 0.03997 0.04173 0.04183 0.04316 Eigenvalues --- 0.04316 0.04334 0.04552 0.04552 0.04691 Eigenvalues --- 0.04708 0.04708 0.05440 0.05551 0.05551 Eigenvalues --- 0.06106 0.06106 0.07685 0.09244 0.11809 Eigenvalues --- 0.11809 0.14168 0.14168 0.17798 0.19690 Eigenvalues --- 0.19690 RFO step: Lambda=-9.69138062D-03 EMin= 2.34817176D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.02930560 RMS(Int)= 0.00013680 Iteration 2 RMS(Cart)= 0.00008803 RMS(Int)= 0.00009615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009615 ClnCor: largest displacement from symmetrization is 9.43D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.96150 -0.00773 0.00000 -0.11801 -0.11809 5.84341 R2 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R3 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R4 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R5 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R6 5.96150 -0.00773 0.00000 -0.11801 -0.11809 5.84341 R7 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R8 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R9 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R10 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R11 5.96150 -0.00773 0.00000 -0.11801 -0.11809 5.84341 R12 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R13 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R14 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R15 5.97680 -0.00344 0.00000 -0.04881 -0.04877 5.92803 R16 5.58742 -0.00429 0.00000 -0.04771 -0.04764 5.53978 R17 5.58742 -0.00429 0.00000 -0.04771 -0.04764 5.53978 R18 5.58742 -0.00429 0.00000 -0.04771 -0.04764 5.53978 R19 6.21874 0.00233 0.00000 0.03331 0.03312 6.25187 R20 6.21874 0.00233 0.00000 0.03331 0.03312 6.25187 R21 6.21874 0.00233 0.00000 0.03331 0.03312 6.25187 R22 5.58742 -0.00429 0.00000 -0.04771 -0.04764 5.53978 R23 5.58742 -0.00429 0.00000 -0.04771 -0.04764 5.53978 R24 5.58742 -0.00429 0.00000 -0.04771 -0.04764 5.53978 A1 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A2 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A3 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A4 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A5 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A6 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A7 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A8 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A9 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A10 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A11 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A12 1.84803 0.00001 0.00000 0.00284 0.00284 1.85087 A13 1.94482 -0.00077 0.00000 -0.01055 -0.01077 1.93405 A14 1.94482 -0.00077 0.00000 -0.01055 -0.01077 1.93405 A15 1.94482 -0.00077 0.00000 -0.01055 -0.01077 1.93405 A16 1.98517 -0.00100 0.00000 -0.01227 -0.01246 1.97270 A17 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A18 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A19 1.87507 0.00083 0.00000 0.01145 0.01152 1.88659 A20 1.98517 -0.00100 0.00000 -0.01227 -0.01246 1.97270 A21 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A22 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A23 1.87507 0.00083 0.00000 0.01145 0.01152 1.88659 A24 1.98517 -0.00100 0.00000 -0.01227 -0.01246 1.97270 A25 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A26 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A27 1.87507 0.00083 0.00000 0.01145 0.01152 1.88659 A28 1.98517 -0.00100 0.00000 -0.01227 -0.01246 1.97270 A29 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A30 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A31 1.87507 0.00083 0.00000 0.01145 0.01152 1.88659 A32 1.98517 -0.00100 0.00000 -0.01227 -0.01246 1.97270 A33 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A34 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A35 1.87507 0.00083 0.00000 0.01145 0.01152 1.88659 A36 1.98517 -0.00100 0.00000 -0.01227 -0.01246 1.97270 A37 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A38 1.89192 0.00038 0.00000 0.00249 0.00258 1.89450 A39 1.87507 0.00083 0.00000 0.01145 0.01152 1.88659 A40 1.94482 -0.00077 0.00000 -0.01055 -0.01077 1.93405 A41 1.94482 -0.00077 0.00000 -0.01055 -0.01077 1.93405 A42 1.94482 -0.00077 0.00000 -0.01055 -0.01077 1.93405 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 1.14300 0.00123 0.00000 0.01843 0.01860 1.16160 D3 -1.14300 -0.00123 0.00000 -0.01843 -0.01860 -1.16160 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.11199 0.00031 0.00000 0.00821 0.00811 -2.10387 D6 -0.00636 0.00041 0.00000 0.00519 0.00516 -0.00119 D7 2.11199 -0.00031 0.00000 -0.00821 -0.00811 2.10387 D8 0.00636 -0.00041 0.00000 -0.00519 -0.00516 0.00119 D9 2.11199 -0.00031 0.00000 -0.00821 -0.00811 2.10387 D10 0.00636 -0.00041 0.00000 -0.00519 -0.00516 0.00119 D11 -2.11199 0.00031 0.00000 0.00821 0.00811 -2.10387 D12 -0.00636 0.00041 0.00000 0.00519 0.00516 -0.00119 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 1.14300 0.00123 0.00000 0.01843 0.01860 1.16160 D15 -1.14300 -0.00123 0.00000 -0.01843 -0.01860 -1.16160 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -2.11199 0.00031 0.00000 0.00821 0.00811 -2.10387 D18 -0.00636 0.00041 0.00000 0.00519 0.00516 -0.00119 D19 2.11199 -0.00031 0.00000 -0.00821 -0.00811 2.10387 D20 0.00636 -0.00041 0.00000 -0.00519 -0.00516 0.00119 D21 2.11199 -0.00031 0.00000 -0.00821 -0.00811 2.10387 D22 0.00636 -0.00041 0.00000 -0.00519 -0.00516 0.00119 D23 -2.11199 0.00031 0.00000 0.00821 0.00811 -2.10387 D24 -0.00636 0.00041 0.00000 0.00519 0.00516 -0.00119 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.14300 0.00123 0.00000 0.01843 0.01860 1.16160 D27 -1.14300 -0.00123 0.00000 -0.01843 -0.01860 -1.16160 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -2.11199 0.00031 0.00000 0.00821 0.00811 -2.10387 D30 -0.00636 0.00041 0.00000 0.00519 0.00516 -0.00119 D31 2.11199 -0.00031 0.00000 -0.00821 -0.00811 2.10387 D32 0.00636 -0.00041 0.00000 -0.00519 -0.00516 0.00119 D33 2.11199 -0.00031 0.00000 -0.00821 -0.00811 2.10387 D34 0.00636 -0.00041 0.00000 -0.00519 -0.00516 0.00119 D35 -2.11199 0.00031 0.00000 0.00821 0.00811 -2.10387 D36 -0.00636 0.00041 0.00000 0.00519 0.00516 -0.00119 D37 0.01086 -0.00071 0.00000 -0.00895 -0.00883 0.00202 D38 2.17340 -0.00146 0.00000 -0.02087 -0.02089 2.15251 D39 1.09213 -0.00108 0.00000 -0.01491 -0.01486 1.07727 D40 -2.17340 0.00146 0.00000 0.02087 0.02089 -2.15251 D41 -0.01086 0.00071 0.00000 0.00895 0.00883 -0.00202 D42 -1.09213 0.00108 0.00000 0.01491 0.01486 -1.07727 D43 -0.01086 0.00071 0.00000 0.00895 0.00883 -0.00202 D44 -2.17340 0.00146 0.00000 0.02087 0.02089 -2.15251 D45 -1.09213 0.00108 0.00000 0.01491 0.01486 -1.07727 D46 2.17340 -0.00146 0.00000 -0.02087 -0.02089 2.15251 D47 0.01086 -0.00071 0.00000 -0.00895 -0.00883 0.00202 D48 1.09213 -0.00108 0.00000 -0.01491 -0.01486 1.07727 D49 2.17340 -0.00146 0.00000 -0.02087 -0.02089 2.15251 D50 0.01086 -0.00071 0.00000 -0.00895 -0.00883 0.00202 D51 1.09213 -0.00108 0.00000 -0.01491 -0.01486 1.07727 D52 -0.01086 0.00071 0.00000 0.00895 0.00883 -0.00202 D53 -2.17340 0.00146 0.00000 0.02087 0.02089 -2.15251 D54 -1.09213 0.00108 0.00000 0.01491 0.01486 -1.07727 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 -0.01086 0.00071 0.00000 0.00895 0.00883 -0.00202 D59 2.17340 -0.00146 0.00000 -0.02087 -0.02089 2.15251 D60 -2.17340 0.00146 0.00000 0.02087 0.02089 -2.15251 D61 0.01086 -0.00071 0.00000 -0.00895 -0.00883 0.00202 D62 -1.09213 0.00108 0.00000 0.01491 0.01486 -1.07727 D63 1.09213 -0.00108 0.00000 -0.01491 -0.01486 1.07727 D64 0.01086 -0.00071 0.00000 -0.00895 -0.00883 0.00202 D65 -2.17340 0.00146 0.00000 0.02087 0.02089 -2.15251 D66 2.17340 -0.00146 0.00000 -0.02087 -0.02089 2.15251 D67 -0.01086 0.00071 0.00000 0.00895 0.00883 -0.00202 D68 1.09213 -0.00108 0.00000 -0.01491 -0.01486 1.07727 D69 -1.09213 0.00108 0.00000 0.01491 0.01486 -1.07727 D70 -2.17340 0.00146 0.00000 0.02087 0.02089 -2.15251 D71 0.01086 -0.00071 0.00000 -0.00895 -0.00883 0.00202 D72 -0.01086 0.00071 0.00000 0.00895 0.00883 -0.00202 D73 2.17340 -0.00146 0.00000 -0.02087 -0.02089 2.15251 D74 -1.09213 0.00108 0.00000 0.01491 0.01486 -1.07727 D75 1.09213 -0.00108 0.00000 -0.01491 -0.01486 1.07727 Item Value Threshold Converged? Maximum Force 0.007732 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.120180 0.001800 NO RMS Displacement 0.029363 0.001200 NO Predicted change in Energy=-5.019679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.546100 3.913682 0.000000 2 83 0 1.546100 3.913682 0.000000 3 83 0 4.162398 -0.617880 0.000000 4 83 0 2.616299 -3.295803 -0.000000 5 83 0 -2.616299 -3.295803 0.000000 6 83 0 -4.162398 -0.617880 0.000000 7 50 0 0.000000 -0.000000 2.564633 8 50 0 -2.413232 1.393280 1.654173 9 50 0 2.413232 1.393280 1.654173 10 50 0 -0.000000 -2.786560 1.654173 11 50 0 -2.413232 1.393280 -1.654173 12 50 0 2.413232 1.393280 -1.654173 13 50 0 -0.000000 -2.786560 -1.654173 14 50 0 0.000000 -0.000000 -2.564633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.092199 0.000000 3 Bi 7.288484 5.232598 0.000000 4 Bi 8.324797 7.288484 3.092199 0.000000 5 Bi 7.288484 8.324797 7.288484 5.232598 0.000000 6 Bi 5.232598 7.288484 8.324797 7.288484 3.092199 7 Sn 4.927949 4.927949 4.927949 4.927949 4.927949 8 Sn 3.136979 4.976447 7.072480 7.072480 4.976447 9 Sn 4.976447 3.136979 3.136979 4.976447 7.072480 10 Sn 7.072480 7.072480 4.976447 3.136979 3.136979 11 Sn 3.136979 4.976447 7.072480 7.072480 4.976447 12 Sn 4.976447 3.136979 3.136979 4.976447 7.072480 13 Sn 7.072480 7.072480 4.976447 3.136979 3.136979 14 Sn 4.927949 4.927949 4.927949 4.927949 4.927949 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.927949 0.000000 8 Sn 3.136979 2.931528 0.000000 9 Sn 7.072480 2.931528 4.826464 0.000000 10 Sn 4.976447 2.931528 4.826464 4.826464 0.000000 11 Sn 3.136979 5.056011 3.308347 5.851488 5.851488 12 Sn 7.072480 5.056011 5.851488 3.308347 5.851488 13 Sn 4.976447 5.056011 5.851488 5.851488 3.308347 14 Sn 4.927949 5.129267 5.056011 5.056011 5.056011 11 12 13 14 11 Sn 0.000000 12 Sn 4.826464 0.000000 13 Sn 4.826464 4.826464 0.000000 14 Sn 2.931528 2.931528 2.931528 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.546100 3.913683 0.000000 2 83 0 1.546100 3.913683 0.000000 3 83 0 4.162398 -0.617880 0.000000 4 83 0 2.616299 -3.295803 -0.000000 5 83 0 -2.616299 -3.295803 0.000000 6 83 0 -4.162398 -0.617880 0.000000 7 50 0 0.000000 0.000000 2.564633 8 50 0 -2.413232 1.393280 1.654173 9 50 0 2.413232 1.393280 1.654173 10 50 0 -0.000000 -2.786560 1.654173 11 50 0 -2.413232 1.393280 -1.654173 12 50 0 2.413232 1.393280 -1.654173 13 50 0 -0.000000 -2.786560 -1.654173 14 50 0 0.000000 0.000000 -2.564633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0291544 0.0291544 0.0182474 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5231.0702030270 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21921 LenP2D= 50737. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.39D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (?A) (?A) (?A) (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (A2") (A1') (?B) (?B) (?B) (?A) (?A) (?A) (?C) (?C) (?C) (?D) (?D) (?D) (?B) (?B) (?B) (A2') (E') (E') (?B) (?B) (?B) (?C) (?C) (?C) (?A) (?A) (?A) (A1") (E") (E") (A1') (E') (E') (?C) (?C) (?C) (E") (E") (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (A1") (E") (E") (A2") (E") (E") (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A1") (E") (E") (A2") (E') (E') (A1') (A2") Virtual (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (A2') (A1") (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A1') (A2') (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2") (A2') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (A1") (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A2") (A1") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2') (A2") (E") (E") (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (E") (E") (E") (E") (A1') (A1") (A2") (E') (E') (E") (E") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A1") (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2') (A1') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (E") (E") (A2') (E') (E') (E') (E') (A1') (E") (E") (A1") (A2') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1") (E") (E") (A2') (A1') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A2") (A2") (A2') (E') (E') (A1") (A1') (E") (E") (E") (E") (A2") (A1") (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1") (A1') (E') (E') (A2") (A2') (E") (E") (E') (E') (E') (E') (A1') (E") (E") (E") (E") (A2") (A2') (E') (E') (E') (E') (A1") (E") (E") (E") (E") (E') (E') (A1') (A1') (A1") (E') (E') (A2') (E') (E') (A2") (A2") (A1') (E") (E") (E') (E') (A2') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2') (A2") (A2') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A1") (A1') (E') (E') (E") (E") (A1") (A2") (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (A1") (A1') (E") (E") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1") (A2") (E') (E') (A1') (A2") (A2') (E") (E") (E') (E') (A2') (E") (E") (E') (E') (A2") (E") (E") (A1") (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (A1') (A2") (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') ExpMin= 4.62D-02 ExpMax= 1.58D+03 ExpMxC= 2.37D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 83. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RMN15L) = -2993.19984331 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 3.8074 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21921 LenP2D= 50737. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 0.002741653 -0.003597515 -0.000000000 2 83 -0.002741653 -0.003597515 -0.000000000 3 83 -0.004486366 -0.000575584 -0.000000000 4 83 -0.001744713 0.004173099 -0.000000000 5 83 0.001744713 0.004173099 -0.000000000 6 83 0.004486366 -0.000575584 -0.000000000 7 50 0.000000000 -0.000000000 0.002677165 8 50 0.001858871 -0.001073220 -0.000812391 9 50 -0.001858871 -0.001073220 -0.000812391 10 50 -0.000000000 0.002146439 -0.000812391 11 50 0.001858871 -0.001073220 0.000812391 12 50 -0.001858871 -0.001073220 0.000812391 13 50 -0.000000000 0.002146439 0.000812391 14 50 -0.000000000 -0.000000000 -0.002677165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004486366 RMS 0.002004104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004123328 RMS 0.001174323 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.82D-03 DEPred=-5.02D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5766D-01 Trust test= 1.16D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02415 0.02446 0.02446 0.02568 0.03371 Eigenvalues --- 0.03371 0.03435 0.03754 0.03754 0.03951 Eigenvalues --- 0.03958 0.03958 0.04169 0.04170 0.04320 Eigenvalues --- 0.04320 0.04326 0.04549 0.04549 0.04707 Eigenvalues --- 0.04707 0.05071 0.05446 0.05544 0.05544 Eigenvalues --- 0.06082 0.06082 0.07573 0.09354 0.11688 Eigenvalues --- 0.11688 0.14164 0.14164 0.17535 0.19577 Eigenvalues --- 0.19577 RFO step: Lambda=-5.62770474D-04 EMin= 2.41516353D-02 Quartic linear search produced a step of 1.24208. Iteration 1 RMS(Cart)= 0.04168175 RMS(Int)= 0.00058334 Iteration 2 RMS(Cart)= 0.00035499 RMS(Int)= 0.00046745 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046745 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.84341 -0.00412 -0.14668 0.00709 -0.14013 5.70328 R2 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R3 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R4 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R5 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R6 5.84341 -0.00412 -0.14668 0.00709 -0.14013 5.70328 R7 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R8 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R9 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R10 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R11 5.84341 -0.00412 -0.14668 0.00709 -0.14013 5.70328 R12 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R13 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R14 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R15 5.92803 -0.00208 -0.06058 -0.00452 -0.06504 5.86299 R16 5.53978 -0.00234 -0.05917 0.01131 -0.04742 5.49236 R17 5.53978 -0.00234 -0.05917 0.01131 -0.04742 5.49236 R18 5.53978 -0.00234 -0.05917 0.01131 -0.04742 5.49236 R19 6.25187 0.00177 0.04114 0.01794 0.05861 6.31048 R20 6.25187 0.00177 0.04114 0.01794 0.05861 6.31048 R21 6.25187 0.00177 0.04114 0.01794 0.05861 6.31048 R22 5.53978 -0.00234 -0.05917 0.01131 -0.04742 5.49236 R23 5.53978 -0.00234 -0.05917 0.01131 -0.04742 5.49236 R24 5.53978 -0.00234 -0.05917 0.01131 -0.04742 5.49236 A1 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A2 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A3 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A4 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A5 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A6 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A7 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A8 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A9 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A10 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A11 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A12 1.85087 -0.00006 0.00352 -0.00152 0.00184 1.85271 A13 1.93405 -0.00069 -0.01338 -0.00996 -0.02456 1.90948 A14 1.93405 -0.00069 -0.01338 -0.00996 -0.02456 1.90948 A15 1.93405 -0.00069 -0.01338 -0.00996 -0.02456 1.90948 A16 1.97270 -0.00073 -0.01548 -0.00501 -0.02124 1.95146 A17 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A18 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A19 1.88659 0.00073 0.01431 0.01051 0.02519 1.91178 A20 1.97270 -0.00073 -0.01548 -0.00501 -0.02124 1.95146 A21 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A22 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A23 1.88659 0.00073 0.01431 0.01051 0.02519 1.91178 A24 1.97270 -0.00073 -0.01548 -0.00501 -0.02124 1.95146 A25 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A26 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A27 1.88659 0.00073 0.01431 0.01051 0.02519 1.91178 A28 1.97270 -0.00073 -0.01548 -0.00501 -0.02124 1.95146 A29 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A30 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A31 1.88659 0.00073 0.01431 0.01051 0.02519 1.91178 A32 1.97270 -0.00073 -0.01548 -0.00501 -0.02124 1.95146 A33 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A34 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A35 1.88659 0.00073 0.01431 0.01051 0.02519 1.91178 A36 1.97270 -0.00073 -0.01548 -0.00501 -0.02124 1.95146 A37 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A38 1.89450 0.00041 0.00320 0.00651 0.01029 1.90479 A39 1.88659 0.00073 0.01431 0.01051 0.02519 1.91178 A40 1.93405 -0.00069 -0.01338 -0.00996 -0.02456 1.90948 A41 1.93405 -0.00069 -0.01338 -0.00996 -0.02456 1.90948 A42 1.93405 -0.00069 -0.01338 -0.00996 -0.02456 1.90948 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.16160 0.00081 0.02311 0.00420 0.02784 1.18944 D3 -1.16160 -0.00081 -0.02311 -0.00420 -0.02784 -1.18944 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -2.10387 0.00010 0.01008 -0.00101 0.00860 -2.09527 D6 -0.00119 0.00043 0.00641 0.00849 0.01494 0.01375 D7 2.10387 -0.00010 -0.01008 0.00101 -0.00860 2.09527 D8 0.00119 -0.00043 -0.00641 -0.00849 -0.01494 -0.01375 D9 2.10387 -0.00010 -0.01008 0.00101 -0.00860 2.09527 D10 0.00119 -0.00043 -0.00641 -0.00849 -0.01494 -0.01375 D11 -2.10387 0.00010 0.01008 -0.00101 0.00860 -2.09527 D12 -0.00119 0.00043 0.00641 0.00849 0.01494 0.01375 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 1.16160 0.00081 0.02311 0.00420 0.02784 1.18944 D15 -1.16160 -0.00081 -0.02311 -0.00420 -0.02784 -1.18944 D16 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D17 -2.10387 0.00010 0.01008 -0.00101 0.00860 -2.09527 D18 -0.00119 0.00043 0.00641 0.00849 0.01494 0.01375 D19 2.10387 -0.00010 -0.01008 0.00101 -0.00860 2.09527 D20 0.00119 -0.00043 -0.00641 -0.00849 -0.01494 -0.01375 D21 2.10387 -0.00010 -0.01008 0.00101 -0.00860 2.09527 D22 0.00119 -0.00043 -0.00641 -0.00849 -0.01494 -0.01375 D23 -2.10387 0.00010 0.01008 -0.00101 0.00860 -2.09527 D24 -0.00119 0.00043 0.00641 0.00849 0.01494 0.01375 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 1.16160 0.00081 0.02311 0.00420 0.02784 1.18944 D27 -1.16160 -0.00081 -0.02311 -0.00420 -0.02784 -1.18944 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 -2.10387 0.00010 0.01008 -0.00101 0.00860 -2.09527 D30 -0.00119 0.00043 0.00641 0.00849 0.01494 0.01375 D31 2.10387 -0.00010 -0.01008 0.00101 -0.00860 2.09527 D32 0.00119 -0.00043 -0.00641 -0.00849 -0.01494 -0.01375 D33 2.10387 -0.00010 -0.01008 0.00101 -0.00860 2.09527 D34 0.00119 -0.00043 -0.00641 -0.00849 -0.01494 -0.01375 D35 -2.10387 0.00010 0.01008 -0.00101 0.00860 -2.09527 D36 -0.00119 0.00043 0.00641 0.00849 0.01494 0.01375 D37 0.00202 -0.00073 -0.01097 -0.01439 -0.02487 -0.02285 D38 2.15251 -0.00112 -0.02594 -0.01244 -0.03807 2.11444 D39 1.07727 -0.00093 -0.01846 -0.01342 -0.03147 1.04579 D40 -2.15251 0.00112 0.02594 0.01244 0.03807 -2.11444 D41 -0.00202 0.00073 0.01097 0.01439 0.02487 0.02285 D42 -1.07727 0.00093 0.01846 0.01342 0.03147 -1.04579 D43 -0.00202 0.00073 0.01097 0.01439 0.02487 0.02285 D44 -2.15251 0.00112 0.02594 0.01244 0.03807 -2.11444 D45 -1.07727 0.00093 0.01846 0.01342 0.03147 -1.04579 D46 2.15251 -0.00112 -0.02594 -0.01244 -0.03807 2.11444 D47 0.00202 -0.00073 -0.01097 -0.01439 -0.02487 -0.02285 D48 1.07727 -0.00093 -0.01846 -0.01342 -0.03147 1.04579 D49 2.15251 -0.00112 -0.02594 -0.01244 -0.03807 2.11444 D50 0.00202 -0.00073 -0.01097 -0.01439 -0.02487 -0.02285 D51 1.07727 -0.00093 -0.01846 -0.01342 -0.03147 1.04579 D52 -0.00202 0.00073 0.01097 0.01439 0.02487 0.02285 D53 -2.15251 0.00112 0.02594 0.01244 0.03807 -2.11444 D54 -1.07727 0.00093 0.01846 0.01342 0.03147 -1.04579 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.00202 0.00073 0.01097 0.01439 0.02487 0.02285 D59 2.15251 -0.00112 -0.02594 -0.01244 -0.03807 2.11444 D60 -2.15251 0.00112 0.02594 0.01244 0.03807 -2.11444 D61 0.00202 -0.00073 -0.01097 -0.01439 -0.02487 -0.02285 D62 -1.07727 0.00093 0.01846 0.01342 0.03147 -1.04579 D63 1.07727 -0.00093 -0.01846 -0.01342 -0.03147 1.04579 D64 0.00202 -0.00073 -0.01097 -0.01439 -0.02487 -0.02285 D65 -2.15251 0.00112 0.02594 0.01244 0.03807 -2.11444 D66 2.15251 -0.00112 -0.02594 -0.01244 -0.03807 2.11444 D67 -0.00202 0.00073 0.01097 0.01439 0.02487 0.02285 D68 1.07727 -0.00093 -0.01846 -0.01342 -0.03147 1.04579 D69 -1.07727 0.00093 0.01846 0.01342 0.03147 -1.04579 D70 -2.15251 0.00112 0.02594 0.01244 0.03807 -2.11444 D71 0.00202 -0.00073 -0.01097 -0.01439 -0.02487 -0.02285 D72 -0.00202 0.00073 0.01097 0.01439 0.02487 0.02285 D73 2.15251 -0.00112 -0.02594 -0.01244 -0.03807 2.11444 D74 -1.07727 0.00093 0.01846 0.01342 0.03147 -1.04579 D75 1.07727 -0.00093 -0.01846 -0.01342 -0.03147 1.04579 Item Value Threshold Converged? Maximum Force 0.004123 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.158942 0.001800 NO RMS Displacement 0.041943 0.001200 NO Predicted change in Energy=-3.450375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.509023 3.837968 -0.000000 2 83 0 1.509023 3.837968 0.000000 3 83 0 4.078290 -0.612132 -0.000000 4 83 0 2.569267 -3.225837 -0.000000 5 83 0 -2.569267 -3.225837 -0.000000 6 83 0 -4.078290 -0.612132 0.000000 7 50 0 -0.000000 -0.000000 2.641635 8 50 0 -2.372129 1.369549 1.669680 9 50 0 2.372129 1.369549 1.669680 10 50 0 -0.000000 -2.739099 1.669680 11 50 0 -2.372129 1.369549 -1.669680 12 50 0 2.372129 1.369549 -1.669680 13 50 0 -0.000000 -2.739099 -1.669680 14 50 0 -0.000000 -0.000000 -2.641635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.018046 0.000000 3 Bi 7.142931 5.138533 0.000000 4 Bi 8.156579 7.142931 3.018046 0.000000 5 Bi 7.142931 8.156579 7.142931 5.138533 0.000000 6 Bi 5.138533 7.142931 8.156579 7.142931 3.018046 7 Sn 4.897488 4.897488 4.897488 4.897488 4.897488 8 Sn 3.102559 4.893288 6.951460 6.951460 4.893288 9 Sn 4.893288 3.102559 3.102559 4.893288 6.951460 10 Sn 6.951460 6.951460 4.893288 3.102559 3.102559 11 Sn 3.102559 4.893288 6.951460 6.951460 4.893288 12 Sn 4.893288 3.102559 3.102559 4.893288 6.951460 13 Sn 6.951460 6.951460 4.893288 3.102559 3.102559 14 Sn 4.897488 4.897488 4.897488 4.897488 4.897488 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.897488 0.000000 8 Sn 3.102559 2.906434 0.000000 9 Sn 6.951460 2.906434 4.744258 0.000000 10 Sn 4.893288 2.906434 4.744258 4.744258 0.000000 11 Sn 3.102559 5.107847 3.339360 5.801664 5.801664 12 Sn 6.951460 5.107847 5.801664 3.339360 5.801664 13 Sn 4.893288 5.107847 5.801664 5.801664 3.339360 14 Sn 4.897488 5.283270 5.107847 5.107847 5.107847 11 12 13 14 11 Sn 0.000000 12 Sn 4.744258 0.000000 13 Sn 4.744258 4.744258 0.000000 14 Sn 2.906434 2.906434 2.906434 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.509023 3.837968 0.000000 2 83 0 1.509023 3.837968 0.000000 3 83 0 4.078290 -0.612132 0.000000 4 83 0 2.569267 -3.225837 -0.000000 5 83 0 -2.569267 -3.225837 0.000000 6 83 0 -4.078290 -0.612132 0.000000 7 50 0 0.000000 0.000000 2.641635 8 50 0 -2.372129 1.369549 1.669680 9 50 0 2.372129 1.369549 1.669680 10 50 0 -0.000000 -2.739098 1.669680 11 50 0 -2.372129 1.369549 -1.669680 12 50 0 2.372129 1.369549 -1.669680 13 50 0 -0.000000 -2.739098 -1.669680 14 50 0 0.000000 0.000000 -2.641635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0298443 0.0298443 0.0189761 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5287.3599995633 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21957 LenP2D= 51030. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.30D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A2') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1") (E") (E") (A1') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (A1") (E") (E") (A2") (E") (E") (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2') (A1") (E") (E") (A2") (E') (E') (A1') (A2") Virtual (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A2") (A2") (A2') (A1") (E') (E') (A2") (A1') (E") (E") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A1') (A2') (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (A1") (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (A2") (E') (E') (A1") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A2') (E") (E") (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (E") (E") (E") (E") (A1') (A2") (A1") (E') (E') (E") (E") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E") (E") (E') (E') (A2") (A1') (A1") (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (E") (E") (A1') (A2') (E") (E") (A1") (A1') (E') (E') (A2") (E") (E") (E') (E') (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E") (E") (E') (E') (A1") (A1') (E') (E') (E") (E") (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (E") (E") (A2') (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (E') (E') (E") (E") (A2") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (A2") (E') (E') (A2') (E') (E') (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1") (E") (E") (E") (E") (E') (E') (A1') (A1') (A1") (E') (E') (E') (E') (A2") (A2') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (E") (E") (A1") (A1') (E') (E') (E") (E") (A1") (A2") (A2') (E") (E") (E') (E') (A1") (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (A1") (A1') (E") (E") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (A1") (A1') (E') (E') (A2') (E') (E') (E") (E") (E') (E') (A1") (A2") (A1') (A2") (E') (E') (A2') (E") (E") (E") (E") (E') (E') (A2') (E') (E') (A2") (E") (E") (A1") (A1') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (A1') (A2") (E') (E') (E") (E") (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') ExpMin= 4.62D-02 ExpMax= 1.58D+03 ExpMxC= 2.37D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 83. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. SCF Done: E(RMN15L) = -2993.20321820 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 3.8069 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21957 LenP2D= 51030. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 -0.002230034 -0.000273037 0.000000000 2 83 0.002230034 -0.000273037 0.000000000 3 83 0.000878560 0.002067785 0.000000000 4 83 -0.001351474 -0.001794748 0.000000000 5 83 0.001351474 -0.001794748 -0.000000000 6 83 -0.000878560 0.002067785 -0.000000000 7 50 -0.000000000 0.000000000 0.003803806 8 50 0.000431875 -0.000249343 -0.000533188 9 50 -0.000431875 -0.000249343 -0.000533188 10 50 0.000000000 0.000498687 -0.000533188 11 50 0.000431875 -0.000249343 0.000533188 12 50 -0.000431875 -0.000249343 0.000533188 13 50 -0.000000000 0.000498687 0.000533188 14 50 -0.000000000 -0.000000000 -0.003803806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803806 RMS 0.001219107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001682408 RMS 0.000509487 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.37D-03 DEPred=-3.45D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 8.4853D-01 1.3071D+00 Trust test= 9.78D-01 RLast= 4.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02342 0.02525 0.02530 0.02530 0.03365 Eigenvalues --- 0.03365 0.03454 0.03740 0.03740 0.03939 Eigenvalues --- 0.03939 0.04158 0.04220 0.04228 0.04313 Eigenvalues --- 0.04318 0.04318 0.04542 0.04542 0.04697 Eigenvalues --- 0.04697 0.05433 0.05533 0.05533 0.06023 Eigenvalues --- 0.06023 0.06034 0.08047 0.09599 0.11433 Eigenvalues --- 0.11433 0.14105 0.14105 0.17147 0.19399 Eigenvalues --- 0.19399 RFO step: Lambda=-6.46247899D-04 EMin= 2.34204747D-02 Quartic linear search produced a step of 0.09645. Iteration 1 RMS(Cart)= 0.01230670 RMS(Int)= 0.00016273 Iteration 2 RMS(Cart)= 0.00011086 RMS(Int)= 0.00012787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012787 ClnCor: largest displacement from symmetrization is 3.83D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.70328 0.00168 -0.01352 0.01835 0.00468 5.70796 R2 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R3 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R4 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R5 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R6 5.70328 0.00168 -0.01352 0.01835 0.00468 5.70796 R7 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R8 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R9 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R10 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R11 5.70328 0.00168 -0.01352 0.01835 0.00468 5.70796 R12 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R13 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R14 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R15 5.86299 -0.00024 -0.00627 -0.00939 -0.01569 5.84730 R16 5.49236 0.00027 -0.00457 0.00974 0.00530 5.49766 R17 5.49236 0.00027 -0.00457 0.00974 0.00530 5.49766 R18 5.49236 0.00027 -0.00457 0.00974 0.00530 5.49766 R19 6.31048 0.00094 0.00565 0.01892 0.02459 6.33507 R20 6.31048 0.00094 0.00565 0.01892 0.02459 6.33507 R21 6.31048 0.00094 0.00565 0.01892 0.02459 6.33507 R22 5.49236 0.00027 -0.00457 0.00974 0.00530 5.49766 R23 5.49236 0.00027 -0.00457 0.00974 0.00530 5.49766 R24 5.49236 0.00027 -0.00457 0.00974 0.00530 5.49766 A1 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A2 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A3 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A4 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A5 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A6 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A7 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A8 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A9 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A10 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A11 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A12 1.85271 -0.00024 0.00018 -0.00264 -0.00255 1.85016 A13 1.90948 -0.00050 -0.00237 -0.01026 -0.01294 1.89654 A14 1.90948 -0.00050 -0.00237 -0.01026 -0.01294 1.89654 A15 1.90948 -0.00050 -0.00237 -0.01026 -0.01294 1.89654 A16 1.95146 -0.00038 -0.00205 -0.00696 -0.00914 1.94232 A17 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A18 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A19 1.91178 0.00050 0.00243 0.01023 0.01274 1.92452 A20 1.95146 -0.00038 -0.00205 -0.00696 -0.00914 1.94232 A21 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A22 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A23 1.91178 0.00050 0.00243 0.01023 0.01274 1.92452 A24 1.95146 -0.00038 -0.00205 -0.00696 -0.00914 1.94232 A25 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A26 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A27 1.91178 0.00050 0.00243 0.01023 0.01274 1.92452 A28 1.95146 -0.00038 -0.00205 -0.00696 -0.00914 1.94232 A29 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A30 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A31 1.91178 0.00050 0.00243 0.01023 0.01274 1.92452 A32 1.95146 -0.00038 -0.00205 -0.00696 -0.00914 1.94232 A33 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A34 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A35 1.91178 0.00050 0.00243 0.01023 0.01274 1.92452 A36 1.95146 -0.00038 -0.00205 -0.00696 -0.00914 1.94232 A37 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A38 1.90479 0.00048 0.00099 0.00760 0.00875 1.91354 A39 1.91178 0.00050 0.00243 0.01023 0.01274 1.92452 A40 1.90948 -0.00050 -0.00237 -0.01026 -0.01294 1.89654 A41 1.90948 -0.00050 -0.00237 -0.01026 -0.01294 1.89654 A42 1.90948 -0.00050 -0.00237 -0.01026 -0.01294 1.89654 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 1.18944 0.00016 0.00269 0.00519 0.00793 1.19737 D3 -1.18944 -0.00016 -0.00269 -0.00519 -0.00793 -1.19737 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -2.09527 -0.00027 0.00083 -0.00226 -0.00153 -2.09680 D6 0.01375 0.00042 0.00144 0.00792 0.00942 0.02317 D7 2.09527 0.00027 -0.00083 0.00226 0.00153 2.09680 D8 -0.01375 -0.00042 -0.00144 -0.00792 -0.00942 -0.02317 D9 2.09527 0.00027 -0.00083 0.00226 0.00153 2.09680 D10 -0.01375 -0.00042 -0.00144 -0.00792 -0.00942 -0.02317 D11 -2.09527 -0.00027 0.00083 -0.00226 -0.00153 -2.09680 D12 0.01375 0.00042 0.00144 0.00792 0.00942 0.02317 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 1.18944 0.00016 0.00269 0.00519 0.00793 1.19737 D15 -1.18944 -0.00016 -0.00269 -0.00519 -0.00793 -1.19737 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09527 -0.00027 0.00083 -0.00226 -0.00153 -2.09680 D18 0.01375 0.00042 0.00144 0.00792 0.00942 0.02317 D19 2.09527 0.00027 -0.00083 0.00226 0.00153 2.09680 D20 -0.01375 -0.00042 -0.00144 -0.00792 -0.00942 -0.02317 D21 2.09527 0.00027 -0.00083 0.00226 0.00153 2.09680 D22 -0.01375 -0.00042 -0.00144 -0.00792 -0.00942 -0.02317 D23 -2.09527 -0.00027 0.00083 -0.00226 -0.00153 -2.09680 D24 0.01375 0.00042 0.00144 0.00792 0.00942 0.02317 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.18944 0.00016 0.00269 0.00519 0.00793 1.19737 D27 -1.18944 -0.00016 -0.00269 -0.00519 -0.00793 -1.19737 D28 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D29 -2.09527 -0.00027 0.00083 -0.00226 -0.00153 -2.09680 D30 0.01375 0.00042 0.00144 0.00792 0.00942 0.02317 D31 2.09527 0.00027 -0.00083 0.00226 0.00153 2.09680 D32 -0.01375 -0.00042 -0.00144 -0.00792 -0.00942 -0.02317 D33 2.09527 0.00027 -0.00083 0.00226 0.00153 2.09680 D34 -0.01375 -0.00042 -0.00144 -0.00792 -0.00942 -0.02317 D35 -2.09527 -0.00027 0.00083 -0.00226 -0.00153 -2.09680 D36 0.01375 0.00042 0.00144 0.00792 0.00942 0.02317 D37 -0.02285 -0.00069 -0.00240 -0.01302 -0.01534 -0.03820 D38 2.11444 -0.00054 -0.00367 -0.01199 -0.01546 2.09898 D39 1.04579 -0.00062 -0.00304 -0.01251 -0.01540 1.03039 D40 -2.11444 0.00054 0.00367 0.01199 0.01546 -2.09898 D41 0.02285 0.00069 0.00240 0.01302 0.01534 0.03820 D42 -1.04579 0.00062 0.00304 0.01251 0.01540 -1.03039 D43 0.02285 0.00069 0.00240 0.01302 0.01534 0.03820 D44 -2.11444 0.00054 0.00367 0.01199 0.01546 -2.09898 D45 -1.04579 0.00062 0.00304 0.01251 0.01540 -1.03039 D46 2.11444 -0.00054 -0.00367 -0.01199 -0.01546 2.09898 D47 -0.02285 -0.00069 -0.00240 -0.01302 -0.01534 -0.03820 D48 1.04579 -0.00062 -0.00304 -0.01251 -0.01540 1.03039 D49 2.11444 -0.00054 -0.00367 -0.01199 -0.01546 2.09898 D50 -0.02285 -0.00069 -0.00240 -0.01302 -0.01534 -0.03820 D51 1.04579 -0.00062 -0.00304 -0.01251 -0.01540 1.03039 D52 0.02285 0.00069 0.00240 0.01302 0.01534 0.03820 D53 -2.11444 0.00054 0.00367 0.01199 0.01546 -2.09898 D54 -1.04579 0.00062 0.00304 0.01251 0.01540 -1.03039 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 0.02285 0.00069 0.00240 0.01302 0.01534 0.03820 D59 2.11444 -0.00054 -0.00367 -0.01199 -0.01546 2.09898 D60 -2.11444 0.00054 0.00367 0.01199 0.01546 -2.09898 D61 -0.02285 -0.00069 -0.00240 -0.01302 -0.01534 -0.03820 D62 -1.04579 0.00062 0.00304 0.01251 0.01540 -1.03039 D63 1.04579 -0.00062 -0.00304 -0.01251 -0.01540 1.03039 D64 -0.02285 -0.00069 -0.00240 -0.01302 -0.01534 -0.03820 D65 -2.11444 0.00054 0.00367 0.01199 0.01546 -2.09898 D66 2.11444 -0.00054 -0.00367 -0.01199 -0.01546 2.09898 D67 0.02285 0.00069 0.00240 0.01302 0.01534 0.03820 D68 1.04579 -0.00062 -0.00304 -0.01251 -0.01540 1.03039 D69 -1.04579 0.00062 0.00304 0.01251 0.01540 -1.03039 D70 -2.11444 0.00054 0.00367 0.01199 0.01546 -2.09898 D71 -0.02285 -0.00069 -0.00240 -0.01302 -0.01534 -0.03820 D72 0.02285 0.00069 0.00240 0.01302 0.01534 0.03820 D73 2.11444 -0.00054 -0.00367 -0.01199 -0.01546 2.09898 D74 -1.04579 0.00062 0.00304 0.01251 0.01540 -1.03039 D75 1.04579 -0.00062 -0.00304 -0.01251 -0.01540 1.03039 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.079942 0.001800 NO RMS Displacement 0.012385 0.001200 NO Predicted change in Energy=-3.546316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.510262 3.821556 0.000000 2 83 0 1.510262 3.821556 0.000000 3 83 0 4.064696 -0.602853 0.000000 4 83 0 2.554434 -3.218703 -0.000000 5 83 0 -2.554434 -3.218703 0.000000 6 83 0 -4.064696 -0.602853 0.000000 7 50 0 -0.000000 -0.000000 2.683939 8 50 0 -2.363487 1.364560 1.676186 9 50 0 2.363487 1.364560 1.676186 10 50 0 -0.000000 -2.729120 1.676186 11 50 0 -2.363487 1.364560 -1.676186 12 50 0 2.363487 1.364560 -1.676186 13 50 0 -0.000000 -2.729120 -1.676186 14 50 0 -0.000000 -0.000000 -2.683939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.020523 0.000000 3 Bi 7.117272 5.108869 0.000000 4 Bi 8.129392 7.117272 3.020523 0.000000 5 Bi 7.117272 8.129392 7.117272 5.108869 0.000000 6 Bi 5.108869 7.117272 8.129392 7.117272 3.020523 7 Sn 4.908025 4.908025 4.908025 4.908025 4.908025 8 Sn 3.094257 4.883888 6.928337 6.928337 4.883888 9 Sn 4.883888 3.094257 3.094257 4.883888 6.928337 10 Sn 6.928337 6.928337 4.883888 3.094257 3.094257 11 Sn 3.094257 4.883888 6.928337 6.928337 4.883888 12 Sn 4.883888 3.094257 3.094257 4.883888 6.928337 13 Sn 6.928337 6.928337 4.883888 3.094257 3.094257 14 Sn 4.908025 4.908025 4.908025 4.908025 4.908025 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.908025 0.000000 8 Sn 3.094257 2.909237 0.000000 9 Sn 6.928337 2.909237 4.726974 0.000000 10 Sn 4.883888 2.909237 4.726974 4.726974 0.000000 11 Sn 3.094257 5.143810 3.352372 5.795057 5.795057 12 Sn 6.928337 5.143810 5.795057 3.352372 5.795057 13 Sn 4.883888 5.143810 5.795057 5.795057 3.352372 14 Sn 4.908025 5.367877 5.143810 5.143810 5.143810 11 12 13 14 11 Sn 0.000000 12 Sn 4.726974 0.000000 13 Sn 4.726974 4.726974 0.000000 14 Sn 2.909237 2.909237 2.909237 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.510262 3.821557 0.000000 2 83 0 1.510262 3.821557 0.000000 3 83 0 4.064696 -0.602853 0.000000 4 83 0 2.554434 -3.218703 -0.000000 5 83 0 -2.554434 -3.218703 0.000000 6 83 0 -4.064696 -0.602853 0.000000 7 50 0 0.000000 0.000000 2.683939 8 50 0 -2.363487 1.364560 1.676186 9 50 0 2.363487 1.364560 1.676186 10 50 0 -0.000000 -2.729120 1.676186 11 50 0 -2.363487 1.364560 -1.676186 12 50 0 2.363487 1.364560 -1.676186 13 50 0 -0.000000 -2.729120 -1.676186 14 50 0 0.000000 0.000000 -2.683939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0298924 0.0298924 0.0191135 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5290.6657856884 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21965 LenP2D= 51060. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.32D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (A1") (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A1") (A2') (E") (E") (A2") (E') (E') (A1') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E") (E") (A2") (A2') (A1") (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A2') (E") (E") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (A2") (E') (E') (A1") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A2') (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (A1") (E") (E") (E') (E') (A2") (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (A2") (E") (E") (A1') (E") (E") (A1") (E') (E') (E") (E") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (E") (E") (A2") (A1') (A1") (E') (E') (E") (E") (A1') (A2") (E') (E') (E') (E') (A2') (E") (E") (A1') (A2') (A1") (E") (E") (A1') (A2") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (A1") (A2") (E') (E') (A2') (E") (E") (A1') (A2") (E') (E') (E") (E") (E") (E") (A2") (A1') (E') (E') (A2') (A1") (E") (E") (E') (E') (E') (E') (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (A2") (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (A2") (A1') (E") (E") (A1") (A1') (E') (E') (A1") (E") (E") (A2') (A2") (E') (E') (E') (E') (E") (E") (A2') (A1') (E") (E") (A2") (E") (E") (E') (E') (E') (E') (A2') (A1") (E') (E') (E") (E") (A1') (E") (E") (E') (E') (A1') (A1") (E') (E') (A2") (E') (E') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2") (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (E') (E') (A2') (A1') (A1") (E") (E") (A2") (E') (E') (A2') (E') (E') (A1") (A1') (E") (E") (E") (E") (E') (E') (E") (E") (A2') (A1') (E") (E") (A1") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (E") (E") (E') (E') (A1") (A2") (A2") (A1') (E') (E') (E") (E") (A2') (E") (E") (A2") (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1') (A2') (A2") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (A2') (E') (E') ExpMin= 4.62D-02 ExpMax= 1.58D+03 ExpMxC= 2.37D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 83. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RMN15L) = -2993.20384907 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 3.8069 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21965 LenP2D= 51060. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 -0.002153423 0.000205778 -0.000000000 2 83 0.002153423 0.000205778 -0.000000000 3 83 0.001254920 0.001762030 0.000000000 4 83 -0.000898503 -0.001967808 0.000000000 5 83 0.000898503 -0.001967808 0.000000000 6 83 -0.001254920 0.001762030 -0.000000000 7 50 -0.000000000 -0.000000000 0.003428147 8 50 0.000387456 -0.000223698 -0.000497169 9 50 -0.000387456 -0.000223698 -0.000497169 10 50 -0.000000000 0.000447396 -0.000497169 11 50 0.000387456 -0.000223698 0.000497169 12 50 -0.000387456 -0.000223698 0.000497169 13 50 0.000000000 0.000447396 0.000497169 14 50 -0.000000000 -0.000000000 -0.003428147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003428147 RMS 0.001136681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780626 RMS 0.000464028 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -6.31D-04 DEPred=-3.55D-04 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.4270D+00 4.0792D-01 Trust test= 1.78D+00 RLast= 1.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00739 0.02558 0.02558 0.02563 0.03354 Eigenvalues --- 0.03354 0.03461 0.03729 0.03729 0.03933 Eigenvalues --- 0.03933 0.04153 0.04252 0.04310 0.04311 Eigenvalues --- 0.04311 0.04358 0.04540 0.04540 0.04687 Eigenvalues --- 0.04687 0.05410 0.05531 0.05531 0.05951 Eigenvalues --- 0.05989 0.05989 0.06437 0.09720 0.11317 Eigenvalues --- 0.11317 0.14049 0.14049 0.17067 0.19357 Eigenvalues --- 0.19357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.17609140D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.04484349 RMS(Int)= 0.00239336 Iteration 2 RMS(Cart)= 0.00180658 RMS(Int)= 0.00178343 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00178343 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178343 ClnCor: largest displacement from symmetrization is 8.04D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.70796 0.00178 0.00936 0.04295 0.05031 5.75828 R2 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R3 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R4 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R5 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R6 5.70796 0.00178 0.00936 0.04295 0.05031 5.75828 R7 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R8 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R9 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R10 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R11 5.70796 0.00178 0.00936 0.04295 0.05031 5.75828 R12 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R13 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R14 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R15 5.84730 0.00003 -0.03138 -0.01111 -0.04305 5.80425 R16 5.49766 0.00038 0.01059 0.02133 0.03351 5.53117 R17 5.49766 0.00038 0.01059 0.02133 0.03351 5.53117 R18 5.49766 0.00038 0.01059 0.02133 0.03351 5.53117 R19 6.33507 0.00065 0.04918 0.03258 0.08285 6.41792 R20 6.33507 0.00065 0.04918 0.03258 0.08285 6.41792 R21 6.33507 0.00065 0.04918 0.03258 0.08285 6.41792 R22 5.49766 0.00038 0.01059 0.02133 0.03351 5.53117 R23 5.49766 0.00038 0.01059 0.02133 0.03351 5.53117 R24 5.49766 0.00038 0.01059 0.02133 0.03351 5.53117 A1 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A2 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A3 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A4 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A5 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A6 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A7 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A8 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A9 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A10 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A11 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A12 1.85016 -0.00023 -0.00509 -0.00764 -0.01391 1.83625 A13 1.89654 -0.00045 -0.02589 -0.02611 -0.05578 1.84076 A14 1.89654 -0.00045 -0.02589 -0.02611 -0.05578 1.84076 A15 1.89654 -0.00045 -0.02589 -0.02611 -0.05578 1.84076 A16 1.94232 -0.00027 -0.01829 -0.01317 -0.03303 1.90929 A17 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A18 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A19 1.92452 0.00044 0.02549 0.02537 0.05167 1.97619 A20 1.94232 -0.00027 -0.01829 -0.01317 -0.03303 1.90929 A21 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A22 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A23 1.92452 0.00044 0.02549 0.02537 0.05167 1.97619 A24 1.94232 -0.00027 -0.01829 -0.01317 -0.03303 1.90929 A25 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A26 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A27 1.92452 0.00044 0.02549 0.02537 0.05167 1.97619 A28 1.94232 -0.00027 -0.01829 -0.01317 -0.03303 1.90929 A29 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A30 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A31 1.92452 0.00044 0.02549 0.02537 0.05167 1.97619 A32 1.94232 -0.00027 -0.01829 -0.01317 -0.03303 1.90929 A33 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A34 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A35 1.92452 0.00044 0.02549 0.02537 0.05167 1.97619 A36 1.94232 -0.00027 -0.01829 -0.01317 -0.03303 1.90929 A37 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A38 1.91354 0.00044 0.01750 0.01992 0.03912 1.95266 A39 1.92452 0.00044 0.02549 0.02537 0.05167 1.97619 A40 1.89654 -0.00045 -0.02589 -0.02611 -0.05578 1.84076 A41 1.89654 -0.00045 -0.02589 -0.02611 -0.05578 1.84076 A42 1.89654 -0.00045 -0.02589 -0.02611 -0.05578 1.84076 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 1.19737 0.00004 0.01585 0.00662 0.02279 1.22016 D3 -1.19737 -0.00004 -0.01585 -0.00662 -0.02279 -1.22016 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -2.09680 -0.00029 -0.00306 -0.00824 -0.01229 -2.10909 D6 0.02317 0.00039 0.01884 0.02163 0.04152 0.06469 D7 2.09680 0.00029 0.00306 0.00824 0.01229 2.10909 D8 -0.02317 -0.00039 -0.01884 -0.02163 -0.04152 -0.06469 D9 2.09680 0.00029 0.00306 0.00824 0.01229 2.10909 D10 -0.02317 -0.00039 -0.01884 -0.02163 -0.04152 -0.06469 D11 -2.09680 -0.00029 -0.00306 -0.00824 -0.01229 -2.10909 D12 0.02317 0.00039 0.01884 0.02163 0.04152 0.06469 D13 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D14 1.19737 0.00004 0.01585 0.00662 0.02279 1.22016 D15 -1.19737 -0.00004 -0.01585 -0.00662 -0.02279 -1.22016 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -2.09680 -0.00029 -0.00306 -0.00824 -0.01229 -2.10909 D18 0.02317 0.00039 0.01884 0.02163 0.04152 0.06469 D19 2.09680 0.00029 0.00306 0.00824 0.01229 2.10909 D20 -0.02317 -0.00039 -0.01884 -0.02163 -0.04152 -0.06469 D21 2.09680 0.00029 0.00306 0.00824 0.01229 2.10909 D22 -0.02317 -0.00039 -0.01884 -0.02163 -0.04152 -0.06469 D23 -2.09680 -0.00029 -0.00306 -0.00824 -0.01229 -2.10909 D24 0.02317 0.00039 0.01884 0.02163 0.04152 0.06469 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.19737 0.00004 0.01585 0.00662 0.02279 1.22016 D27 -1.19737 -0.00004 -0.01585 -0.00662 -0.02279 -1.22016 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -2.09680 -0.00029 -0.00306 -0.00824 -0.01229 -2.10909 D30 0.02317 0.00039 0.01884 0.02163 0.04152 0.06469 D31 2.09680 0.00029 0.00306 0.00824 0.01229 2.10909 D32 -0.02317 -0.00039 -0.01884 -0.02163 -0.04152 -0.06469 D33 2.09680 0.00029 0.00306 0.00824 0.01229 2.10909 D34 -0.02317 -0.00039 -0.01884 -0.02163 -0.04152 -0.06469 D35 -2.09680 -0.00029 -0.00306 -0.00824 -0.01229 -2.10909 D36 0.02317 0.00039 0.01884 0.02163 0.04152 0.06469 D37 -0.03820 -0.00064 -0.03069 -0.03506 -0.06500 -0.10320 D38 2.09898 -0.00040 -0.03091 -0.02557 -0.05276 2.04623 D39 1.03039 -0.00052 -0.03080 -0.03031 -0.05888 0.97151 D40 -2.09898 0.00040 0.03091 0.02557 0.05276 -2.04623 D41 0.03820 0.00064 0.03069 0.03506 0.06500 0.10320 D42 -1.03039 0.00052 0.03080 0.03031 0.05888 -0.97151 D43 0.03820 0.00064 0.03069 0.03506 0.06500 0.10320 D44 -2.09898 0.00040 0.03091 0.02557 0.05276 -2.04623 D45 -1.03039 0.00052 0.03080 0.03031 0.05888 -0.97151 D46 2.09898 -0.00040 -0.03091 -0.02557 -0.05276 2.04623 D47 -0.03820 -0.00064 -0.03069 -0.03506 -0.06500 -0.10320 D48 1.03039 -0.00052 -0.03080 -0.03031 -0.05888 0.97151 D49 2.09898 -0.00040 -0.03091 -0.02557 -0.05276 2.04623 D50 -0.03820 -0.00064 -0.03069 -0.03506 -0.06500 -0.10320 D51 1.03039 -0.00052 -0.03080 -0.03031 -0.05888 0.97151 D52 0.03820 0.00064 0.03069 0.03506 0.06500 0.10320 D53 -2.09898 0.00040 0.03091 0.02557 0.05276 -2.04623 D54 -1.03039 0.00052 0.03080 0.03031 0.05888 -0.97151 D55 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D56 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 0.03820 0.00064 0.03069 0.03506 0.06500 0.10320 D59 2.09898 -0.00040 -0.03091 -0.02557 -0.05276 2.04623 D60 -2.09898 0.00040 0.03091 0.02557 0.05276 -2.04623 D61 -0.03820 -0.00064 -0.03069 -0.03506 -0.06500 -0.10320 D62 -1.03039 0.00052 0.03080 0.03031 0.05888 -0.97151 D63 1.03039 -0.00052 -0.03080 -0.03031 -0.05888 0.97151 D64 -0.03820 -0.00064 -0.03069 -0.03506 -0.06500 -0.10320 D65 -2.09898 0.00040 0.03091 0.02557 0.05276 -2.04623 D66 2.09898 -0.00040 -0.03091 -0.02557 -0.05276 2.04623 D67 0.03820 0.00064 0.03069 0.03506 0.06500 0.10320 D68 1.03039 -0.00052 -0.03080 -0.03031 -0.05888 0.97151 D69 -1.03039 0.00052 0.03080 0.03031 0.05888 -0.97151 D70 -2.09898 0.00040 0.03091 0.02557 0.05276 -2.04623 D71 -0.03820 -0.00064 -0.03069 -0.03506 -0.06500 -0.10320 D72 0.03820 0.00064 0.03069 0.03506 0.06500 0.10320 D73 2.09898 -0.00040 -0.03091 -0.02557 -0.05276 2.04623 D74 -1.03039 0.00052 0.03080 0.03031 0.05888 -0.97151 D75 1.03039 -0.00052 -0.03080 -0.03031 -0.05888 0.97151 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.318435 0.001800 NO RMS Displacement 0.046006 0.001200 NO Predicted change in Energy=-1.314263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.523574 3.774077 0.000000 2 83 0 1.523574 3.774077 0.000000 3 83 0 4.030234 -0.567585 0.000000 4 83 0 2.506660 -3.206493 -0.000000 5 83 0 -2.506660 -3.206493 0.000000 6 83 0 -4.030234 -0.567585 0.000000 7 50 0 -0.000000 -0.000000 2.852447 8 50 0 -2.329375 1.344865 1.698108 9 50 0 2.329375 1.344865 1.698108 10 50 0 -0.000000 -2.689731 1.698108 11 50 0 -2.329375 1.344865 -1.698108 12 50 0 2.329375 1.344865 -1.698108 13 50 0 -0.000000 -2.689731 -1.698108 14 50 0 -0.000000 -0.000000 -2.852447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.047148 0.000000 3 Bi 7.049455 5.013319 0.000000 4 Bi 8.060468 7.049455 3.047148 0.000000 5 Bi 7.049455 8.060468 7.049455 5.013319 0.000000 6 Bi 5.013319 7.049455 8.060468 7.049455 3.047148 7 Sn 4.970049 4.970049 4.970049 4.970049 4.970049 8 Sn 3.071475 4.861055 6.854609 6.854609 4.861055 9 Sn 4.861055 3.071475 3.071475 4.861055 6.854609 10 Sn 6.854609 6.854609 4.861055 3.071475 3.071475 11 Sn 3.071475 4.861055 6.854609 6.854609 4.861055 12 Sn 4.861055 3.071475 3.071475 4.861055 6.854609 13 Sn 6.854609 6.854609 4.861055 3.071475 3.071475 14 Sn 4.970049 4.970049 4.970049 4.970049 4.970049 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.970049 0.000000 8 Sn 3.071475 2.926970 0.000000 9 Sn 6.854609 2.926970 4.658751 0.000000 10 Sn 4.861055 2.926970 4.658751 4.658751 0.000000 11 Sn 3.071475 5.286039 3.396216 5.765262 5.765262 12 Sn 6.854609 5.286039 5.765262 3.396216 5.765262 13 Sn 4.861055 5.286039 5.765262 5.765262 3.396216 14 Sn 4.970049 5.704894 5.286039 5.286039 5.286039 11 12 13 14 11 Sn 0.000000 12 Sn 4.658751 0.000000 13 Sn 4.658751 4.658751 0.000000 14 Sn 2.926970 2.926970 2.926970 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.523574 3.774077 0.000000 2 83 0 1.523574 3.774077 0.000000 3 83 0 4.030234 -0.567585 0.000000 4 83 0 2.506660 -3.206492 -0.000000 5 83 0 -2.506660 -3.206492 0.000000 6 83 0 -4.030234 -0.567585 0.000000 7 50 0 0.000000 0.000000 2.852447 8 50 0 -2.329375 1.344866 1.698108 9 50 0 2.329375 1.344866 1.698108 10 50 0 -0.000000 -2.689731 1.698108 11 50 0 -2.329375 1.344866 -1.698108 12 50 0 2.329375 1.344866 -1.698108 13 50 0 -0.000000 -2.689731 -1.698108 14 50 0 0.000000 0.000000 -2.852447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0298994 0.0298994 0.0195215 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5291.2489290656 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21999 LenP2D= 51150. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.45D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1") (E") (E") (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (A1") (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (E') (E') (A2") (A1') Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (E") (E") (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A2') (E") (E") (A1') (A2") (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (A2") (E') (E') (A1") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (E") (E") (E') (E') (A2') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (A1") (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (A2") (E") (E") (A1') (E") (E") (A1") (E') (E') (E") (E") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (A2") (E") (E") (A1') (A1") (E') (E') (E") (E") (A1') (A2") (E') (E') (E') (E') (A2') (E") (E") (A1') (A2') (A1") (E") (E") (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1') (A1") (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (A1") (E') (E') (A2") (A2') (E") (E") (A1') (A2") (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (E') (E') (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (A2") (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (A2") (A1') (A1') (A1") (E") (E") (E') (E') (A2') (E") (E") (A1") (A2") (E') (E') (E') (E') (E") (E") (A1') (A2') (E") (E") (A2") (E") (E") (E') (E') (E') (E') (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A1') (A1") (E') (E') (A2") (E') (E') (A1') (A2") (E") (E") (A2') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2") (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (E') (E') (A2') (A1') (A1") (E") (E") (A2") (E') (E') (A2') (E') (E') (A1") (A1') (E") (E") (E") (E") (E') (E') (E") (E") (A2') (E") (E") (A1') (A1") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1") (A2") (A1') (E') (E') (E") (E") (A2') (E") (E") (A2") (E') (E') (A2') (E') (E') (A1") (E") (E") (A1') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (A2') (E') (E') ExpMin= 4.62D-02 ExpMax= 1.58D+03 ExpMxC= 2.37D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 83. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. SCF Done: E(RMN15L) = -2993.20521743 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 3.8069 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21999 LenP2D= 51150. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 -0.000490380 0.001114378 -0.000000000 2 83 0.000490380 0.001114378 -0.000000000 3 83 0.001210270 -0.000132507 -0.000000000 4 83 0.000719890 -0.000981871 -0.000000000 5 83 -0.000719890 -0.000981871 0.000000000 6 83 -0.001210270 -0.000132507 0.000000000 7 50 0.000000000 -0.000000000 0.000988787 8 50 0.000235231 -0.000135811 -0.000088100 9 50 -0.000235231 -0.000135811 -0.000088100 10 50 -0.000000000 0.000271621 -0.000088100 11 50 0.000235231 -0.000135811 0.000088100 12 50 -0.000235231 -0.000135811 0.000088100 13 50 0.000000000 0.000271621 0.000088100 14 50 0.000000000 0.000000000 -0.000988787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210270 RMS 0.000519581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681279 RMS 0.000239800 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.37D-03 DEPred=-1.31D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.4270D+00 1.5600D+00 Trust test= 1.04D+00 RLast= 5.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00811 0.02658 0.02658 0.02696 0.03295 Eigenvalues --- 0.03295 0.03435 0.03678 0.03678 0.03917 Eigenvalues --- 0.03917 0.04133 0.04271 0.04271 0.04308 Eigenvalues --- 0.04411 0.04535 0.04535 0.04639 0.04639 Eigenvalues --- 0.04794 0.05306 0.05460 0.05538 0.05538 Eigenvalues --- 0.05865 0.05865 0.06470 0.10228 0.10909 Eigenvalues --- 0.10909 0.13764 0.13764 0.16849 0.19254 Eigenvalues --- 0.19254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.64626109D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14361 -2.00000 1.85639 Iteration 1 RMS(Cart)= 0.00531645 RMS(Int)= 0.00143098 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00143093 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143093 ClnCor: largest displacement from symmetrization is 9.21D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.75828 0.00068 -0.00146 0.01376 0.01393 5.77221 R2 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R3 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R4 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R5 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R6 5.75828 0.00068 -0.00146 0.01376 0.01393 5.77221 R7 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R8 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R9 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R10 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R11 5.75828 0.00068 -0.00146 0.01376 0.01393 5.77221 R12 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R13 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R14 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R15 5.80425 0.00059 0.02294 -0.00822 0.01515 5.81939 R16 5.53117 0.00024 -0.00502 0.01118 0.00486 5.53603 R17 5.53117 0.00024 -0.00502 0.01118 0.00486 5.53603 R18 5.53117 0.00024 -0.00502 0.01118 0.00486 5.53603 R19 6.41792 -0.00020 -0.03375 0.02705 -0.00747 6.41045 R20 6.41792 -0.00020 -0.03375 0.02705 -0.00747 6.41045 R21 6.41792 -0.00020 -0.03375 0.02705 -0.00747 6.41045 R22 5.53117 0.00024 -0.00502 0.01118 0.00486 5.53603 R23 5.53117 0.00024 -0.00502 0.01118 0.00486 5.53603 R24 5.53117 0.00024 -0.00502 0.01118 0.00486 5.53603 A1 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A2 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A3 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A4 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A5 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A6 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A7 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A8 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A9 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A10 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A11 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A12 1.83625 -0.00008 0.00273 -0.00557 -0.00188 1.83437 A13 1.84076 -0.00010 0.01602 -0.02113 -0.00208 1.83868 A14 1.84076 -0.00010 0.01602 -0.02113 -0.00208 1.83868 A15 1.84076 -0.00010 0.01602 -0.02113 -0.00208 1.83868 A16 1.90929 0.00010 0.01223 -0.01048 0.00300 1.91230 A17 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A18 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A19 1.97619 0.00009 -0.01624 0.01873 0.00184 1.97803 A20 1.90929 0.00010 0.01223 -0.01048 0.00300 1.91230 A21 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A22 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A23 1.97619 0.00009 -0.01624 0.01873 0.00184 1.97803 A24 1.90929 0.00010 0.01223 -0.01048 0.00300 1.91230 A25 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A26 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A27 1.97619 0.00009 -0.01624 0.01873 0.00184 1.97803 A28 1.90929 0.00010 0.01223 -0.01048 0.00300 1.91230 A29 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A30 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A31 1.97619 0.00009 -0.01624 0.01873 0.00184 1.97803 A32 1.90929 0.00010 0.01223 -0.01048 0.00300 1.91230 A33 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A34 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A35 1.97619 0.00009 -0.01624 0.01873 0.00184 1.97803 A36 1.90929 0.00010 0.01223 -0.01048 0.00300 1.91230 A37 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A38 1.95266 0.00012 -0.01063 0.01466 0.00256 1.95521 A39 1.97619 0.00009 -0.01624 0.01873 0.00184 1.97803 A40 1.84076 -0.00010 0.01602 -0.02113 -0.00208 1.83868 A41 1.84076 -0.00010 0.01602 -0.02113 -0.00208 1.83868 A42 1.84076 -0.00010 0.01602 -0.02113 -0.00208 1.83868 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 1.22016 -0.00022 -0.01144 0.00576 -0.00596 1.21419 D3 -1.22016 0.00022 0.01144 -0.00576 0.00596 -1.21419 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D5 -2.10909 -0.00015 0.00107 -0.00550 -0.00359 -2.11268 D6 0.06469 0.00015 -0.01153 0.01603 0.00373 0.06842 D7 2.10909 0.00015 -0.00107 0.00550 0.00359 2.11268 D8 -0.06469 -0.00015 0.01153 -0.01603 -0.00373 -0.06842 D9 2.10909 0.00015 -0.00107 0.00550 0.00359 2.11268 D10 -0.06469 -0.00015 0.01153 -0.01603 -0.00373 -0.06842 D11 -2.10909 -0.00015 0.00107 -0.00550 -0.00359 -2.11268 D12 0.06469 0.00015 -0.01153 0.01603 0.00373 0.06842 D13 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D14 1.22016 -0.00022 -0.01144 0.00576 -0.00596 1.21419 D15 -1.22016 0.00022 0.01144 -0.00576 0.00596 -1.21419 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10909 -0.00015 0.00107 -0.00550 -0.00359 -2.11268 D18 0.06469 0.00015 -0.01153 0.01603 0.00373 0.06842 D19 2.10909 0.00015 -0.00107 0.00550 0.00359 2.11268 D20 -0.06469 -0.00015 0.01153 -0.01603 -0.00373 -0.06842 D21 2.10909 0.00015 -0.00107 0.00550 0.00359 2.11268 D22 -0.06469 -0.00015 0.01153 -0.01603 -0.00373 -0.06842 D23 -2.10909 -0.00015 0.00107 -0.00550 -0.00359 -2.11268 D24 0.06469 0.00015 -0.01153 0.01603 0.00373 0.06842 D25 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D26 1.22016 -0.00022 -0.01144 0.00576 -0.00596 1.21419 D27 -1.22016 0.00022 0.01144 -0.00576 0.00596 -1.21419 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 -2.10909 -0.00015 0.00107 -0.00550 -0.00359 -2.11268 D30 0.06469 0.00015 -0.01153 0.01603 0.00373 0.06842 D31 2.10909 0.00015 -0.00107 0.00550 0.00359 2.11268 D32 -0.06469 -0.00015 0.01153 -0.01603 -0.00373 -0.06842 D33 2.10909 0.00015 -0.00107 0.00550 0.00359 2.11268 D34 -0.06469 -0.00015 0.01153 -0.01603 -0.00373 -0.06842 D35 -2.10909 -0.00015 0.00107 -0.00550 -0.00359 -2.11268 D36 0.06469 0.00015 -0.01153 0.01603 0.00373 0.06842 D37 -0.10320 -0.00024 0.01915 -0.02435 -0.00588 -0.10908 D38 2.04623 0.00006 0.02112 -0.01631 0.00189 2.04812 D39 0.97151 -0.00009 0.02013 -0.02033 -0.00199 0.96952 D40 -2.04623 -0.00006 -0.02112 0.01631 -0.00189 -2.04812 D41 0.10320 0.00024 -0.01915 0.02435 0.00588 0.10908 D42 -0.97151 0.00009 -0.02013 0.02033 0.00199 -0.96952 D43 0.10320 0.00024 -0.01915 0.02435 0.00588 0.10908 D44 -2.04623 -0.00006 -0.02112 0.01631 -0.00189 -2.04812 D45 -0.97151 0.00009 -0.02013 0.02033 0.00199 -0.96952 D46 2.04623 0.00006 0.02112 -0.01631 0.00189 2.04812 D47 -0.10320 -0.00024 0.01915 -0.02435 -0.00588 -0.10908 D48 0.97151 -0.00009 0.02013 -0.02033 -0.00199 0.96952 D49 2.04623 0.00006 0.02112 -0.01631 0.00189 2.04812 D50 -0.10320 -0.00024 0.01915 -0.02435 -0.00588 -0.10908 D51 0.97151 -0.00009 0.02013 -0.02033 -0.00199 0.96952 D52 0.10320 0.00024 -0.01915 0.02435 0.00588 0.10908 D53 -2.04623 -0.00006 -0.02112 0.01631 -0.00189 -2.04812 D54 -0.97151 0.00009 -0.02013 0.02033 0.00199 -0.96952 D55 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 0.10320 0.00024 -0.01915 0.02435 0.00588 0.10908 D59 2.04623 0.00006 0.02112 -0.01631 0.00189 2.04812 D60 -2.04623 -0.00006 -0.02112 0.01631 -0.00189 -2.04812 D61 -0.10320 -0.00024 0.01915 -0.02435 -0.00588 -0.10908 D62 -0.97151 0.00009 -0.02013 0.02033 0.00199 -0.96952 D63 0.97151 -0.00009 0.02013 -0.02033 -0.00199 0.96952 D64 -0.10320 -0.00024 0.01915 -0.02435 -0.00588 -0.10908 D65 -2.04623 -0.00006 -0.02112 0.01631 -0.00189 -2.04812 D66 2.04623 0.00006 0.02112 -0.01631 0.00189 2.04812 D67 0.10320 0.00024 -0.01915 0.02435 0.00588 0.10908 D68 0.97151 -0.00009 0.02013 -0.02033 -0.00199 0.96952 D69 -0.97151 0.00009 -0.02013 0.02033 0.00199 -0.96952 D70 -2.04623 -0.00006 -0.02112 0.01631 -0.00189 -2.04812 D71 -0.10320 -0.00024 0.01915 -0.02435 -0.00588 -0.10908 D72 0.10320 0.00024 -0.01915 0.02435 0.00588 0.10908 D73 2.04623 0.00006 0.02112 -0.01631 0.00189 2.04812 D74 -0.97151 0.00009 -0.02013 0.02033 0.00199 -0.96952 D75 0.97151 -0.00009 0.02013 -0.02033 -0.00199 0.96952 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.024376 0.001800 NO RMS Displacement 0.005314 0.001200 NO Predicted change in Energy=-6.727717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527261 3.786843 0.000000 2 83 0 1.527261 3.786843 0.000000 3 83 0 4.043133 -0.570775 0.000000 4 83 0 2.515872 -3.216069 -0.000000 5 83 0 -2.515872 -3.216069 0.000000 6 83 0 -4.043133 -0.570775 0.000000 7 50 0 -0.000000 -0.000000 2.856434 8 50 0 -2.329577 1.344982 1.696132 9 50 0 2.329577 1.344982 1.696132 10 50 0 -0.000000 -2.689964 1.696132 11 50 0 -2.329577 1.344982 -1.696132 12 50 0 2.329577 1.344982 -1.696132 13 50 0 -0.000000 -2.689964 -1.696132 14 50 0 -0.000000 -0.000000 -2.856434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.054522 0.000000 3 Bi 7.072350 5.031744 0.000000 4 Bi 8.086266 7.072350 3.054522 0.000000 5 Bi 7.072350 8.086266 7.072350 5.031744 0.000000 6 Bi 5.031744 7.072350 8.086266 7.072350 3.054522 7 Sn 4.983164 4.983164 4.983164 4.983164 4.983164 8 Sn 3.079491 4.869780 6.867200 6.867200 4.869780 9 Sn 4.869780 3.079491 3.079491 4.869780 6.867200 10 Sn 6.867200 6.867200 4.869780 3.079491 3.079491 11 Sn 3.079491 4.869780 6.867200 6.867200 4.869780 12 Sn 4.869780 3.079491 3.079491 4.869780 6.867200 13 Sn 6.867200 6.867200 4.869780 3.079491 3.079491 14 Sn 4.983164 4.983164 4.983164 4.983164 4.983164 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.983164 0.000000 8 Sn 3.079491 2.929541 0.000000 9 Sn 6.867200 2.929541 4.659155 0.000000 10 Sn 4.869780 2.929541 4.659155 4.659155 0.000000 11 Sn 3.079491 5.287889 3.392264 5.763261 5.763261 12 Sn 6.867200 5.287889 5.763261 3.392264 5.763261 13 Sn 4.869780 5.287889 5.763261 5.763261 3.392264 14 Sn 4.983164 5.712869 5.287889 5.287889 5.287889 11 12 13 14 11 Sn 0.000000 12 Sn 4.659155 0.000000 13 Sn 4.659155 4.659155 0.000000 14 Sn 2.929541 2.929541 2.929541 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527261 3.786844 0.000000 2 83 0 1.527261 3.786844 0.000000 3 83 0 4.043133 -0.570775 0.000000 4 83 0 2.515872 -3.216069 -0.000000 5 83 0 -2.515872 -3.216069 0.000000 6 83 0 -4.043133 -0.570775 0.000000 7 50 0 0.000000 0.000000 2.856434 8 50 0 -2.329577 1.344982 1.696132 9 50 0 2.329577 1.344982 1.696132 10 50 0 -0.000000 -2.689964 1.696132 11 50 0 -2.329577 1.344982 -1.696132 12 50 0 2.329577 1.344982 -1.696132 13 50 0 -0.000000 -2.689964 -1.696132 14 50 0 0.000000 0.000000 -2.856434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0297785 0.0297785 0.0194194 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5282.1006515773 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21999 LenP2D= 51102. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.46D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (E') (E') (A1') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (A1') (E') (E') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A1") (A2') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1') (E") (E") (A2') (A1") (A2") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1") (E') (E') (E") (E") (A1') (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A1") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (A1') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (A1') (A2") (E') (E') (A1") (A2") (A2') (E") (E") (E") (E") (A1") (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (A2') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2") (A2') (E") (E") (E') (E') (A2') (E') (E') (A1') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A2') (E') (E') (A1') (A1") (A2") (E') (E') (E") (E") (A2') (A1") (A1') (E') (E') (E") (E") (E") (E") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2') (E") (E") (A2") (E') (E') (A2") (A1") (A1') (A2') (E') (E') (E") (E") (E") (E") (A2") (E') (E') (A1") (A2') (A1') (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A2') (E') (E') ExpMin= 4.62D-02 ExpMax= 1.58D+03 ExpMxC= 2.37D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 83. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RMN15L) = -2993.20533407 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 3.8070 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21999 LenP2D= 51102. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 -0.000041599 0.000137237 0.000000000 2 83 0.000041599 0.000137237 0.000000000 3 83 0.000139650 -0.000032593 0.000000000 4 83 0.000098051 -0.000104644 0.000000000 5 83 -0.000098051 -0.000104644 0.000000000 6 83 -0.000139650 -0.000032593 0.000000000 7 50 0.000000000 0.000000000 0.000504430 8 50 0.000091407 -0.000052774 -0.000310308 9 50 -0.000091407 -0.000052774 -0.000310308 10 50 0.000000000 0.000105548 -0.000310308 11 50 0.000091407 -0.000052774 0.000310308 12 50 -0.000091407 -0.000052774 0.000310308 13 50 -0.000000000 0.000105548 0.000310308 14 50 0.000000000 0.000000000 -0.000504430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504430 RMS 0.000174361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134464 RMS 0.000063690 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.17D-04 DEPred=-6.73D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 2.4000D+00 2.1015D-01 Trust test= 1.73D+00 RLast= 7.01D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00788 0.02653 0.02653 0.02685 0.02779 Eigenvalues --- 0.03288 0.03288 0.03671 0.03671 0.03795 Eigenvalues --- 0.03921 0.03921 0.04134 0.04264 0.04264 Eigenvalues --- 0.04319 0.04537 0.04537 0.04635 0.04635 Eigenvalues --- 0.04802 0.04972 0.05297 0.05543 0.05543 Eigenvalues --- 0.05862 0.05862 0.06469 0.10229 0.10893 Eigenvalues --- 0.10893 0.13718 0.13718 0.16913 0.19281 Eigenvalues --- 0.19281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.35903859D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23392 -0.08261 -0.31954 0.16822 Iteration 1 RMS(Cart)= 0.00497440 RMS(Int)= 0.00014249 Iteration 2 RMS(Cart)= 0.00003074 RMS(Int)= 0.00013983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013983 ClnCor: largest displacement from symmetrization is 8.70D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.77221 0.00003 0.01009 -0.00558 0.00437 5.77658 R2 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R3 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R4 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R5 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R6 5.77221 0.00003 0.01009 -0.00558 0.00437 5.77658 R7 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R8 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R9 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R10 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R11 5.77221 0.00003 0.01009 -0.00558 0.00437 5.77658 R12 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R13 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R14 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R15 5.81939 0.00005 -0.00033 -0.00046 -0.00084 5.81855 R16 5.53603 0.00004 0.00532 -0.00108 0.00434 5.54037 R17 5.53603 0.00004 0.00532 -0.00108 0.00434 5.54037 R18 5.53603 0.00004 0.00532 -0.00108 0.00434 5.54037 R19 6.41045 -0.00013 0.00665 -0.00544 0.00134 6.41179 R20 6.41045 -0.00013 0.00665 -0.00544 0.00134 6.41179 R21 6.41045 -0.00013 0.00665 -0.00544 0.00134 6.41179 R22 5.53603 0.00004 0.00532 -0.00108 0.00434 5.54037 R23 5.53603 0.00004 0.00532 -0.00108 0.00434 5.54037 R24 5.53603 0.00004 0.00532 -0.00108 0.00434 5.54037 A1 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A2 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A3 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A4 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A5 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A6 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A7 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A8 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A9 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A10 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A11 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A12 1.83437 -0.00002 -0.00212 0.00016 -0.00204 1.83233 A13 1.83868 -0.00008 -0.00675 -0.00069 -0.00769 1.83099 A14 1.83868 -0.00008 -0.00675 -0.00069 -0.00769 1.83099 A15 1.83868 -0.00008 -0.00675 -0.00069 -0.00769 1.83099 A16 1.91230 0.00002 -0.00276 0.00100 -0.00189 1.91041 A17 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A18 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A19 1.97803 0.00007 0.00610 0.00061 0.00676 1.98479 A20 1.91230 0.00002 -0.00276 0.00100 -0.00189 1.91041 A21 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A22 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A23 1.97803 0.00007 0.00610 0.00061 0.00676 1.98479 A24 1.91230 0.00002 -0.00276 0.00100 -0.00189 1.91041 A25 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A26 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A27 1.97803 0.00007 0.00610 0.00061 0.00676 1.98479 A28 1.91230 0.00002 -0.00276 0.00100 -0.00189 1.91041 A29 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A30 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A31 1.97803 0.00007 0.00610 0.00061 0.00676 1.98479 A32 1.91230 0.00002 -0.00276 0.00100 -0.00189 1.91041 A33 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A34 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A35 1.97803 0.00007 0.00610 0.00061 0.00676 1.98479 A36 1.91230 0.00002 -0.00276 0.00100 -0.00189 1.91041 A37 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A38 1.95521 0.00005 0.00504 0.00009 0.00521 1.96043 A39 1.97803 0.00007 0.00610 0.00061 0.00676 1.98479 A40 1.83868 -0.00008 -0.00675 -0.00069 -0.00769 1.83099 A41 1.83868 -0.00008 -0.00675 -0.00069 -0.00769 1.83099 A42 1.83868 -0.00008 -0.00675 -0.00069 -0.00769 1.83099 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 1.21419 -0.00005 0.00072 -0.00101 -0.00027 1.21392 D3 -1.21419 0.00005 -0.00072 0.00101 0.00027 -1.21392 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -2.11268 -0.00004 -0.00244 -0.00003 -0.00253 -2.11522 D6 0.06842 0.00008 0.00557 0.00090 0.00659 0.07501 D7 2.11268 0.00004 0.00244 0.00003 0.00253 2.11522 D8 -0.06842 -0.00008 -0.00557 -0.00090 -0.00659 -0.07501 D9 2.11268 0.00004 0.00244 0.00003 0.00253 2.11522 D10 -0.06842 -0.00008 -0.00557 -0.00090 -0.00659 -0.07501 D11 -2.11268 -0.00004 -0.00244 -0.00003 -0.00253 -2.11522 D12 0.06842 0.00008 0.00557 0.00090 0.00659 0.07501 D13 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D14 1.21419 -0.00005 0.00072 -0.00101 -0.00027 1.21392 D15 -1.21419 0.00005 -0.00072 0.00101 0.00027 -1.21392 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -2.11268 -0.00004 -0.00244 -0.00003 -0.00253 -2.11522 D18 0.06842 0.00008 0.00557 0.00090 0.00659 0.07501 D19 2.11268 0.00004 0.00244 0.00003 0.00253 2.11522 D20 -0.06842 -0.00008 -0.00557 -0.00090 -0.00659 -0.07501 D21 2.11268 0.00004 0.00244 0.00003 0.00253 2.11522 D22 -0.06842 -0.00008 -0.00557 -0.00090 -0.00659 -0.07501 D23 -2.11268 -0.00004 -0.00244 -0.00003 -0.00253 -2.11522 D24 0.06842 0.00008 0.00557 0.00090 0.00659 0.07501 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 1.21419 -0.00005 0.00072 -0.00101 -0.00027 1.21392 D27 -1.21419 0.00005 -0.00072 0.00101 0.00027 -1.21392 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 -2.11268 -0.00004 -0.00244 -0.00003 -0.00253 -2.11522 D30 0.06842 0.00008 0.00557 0.00090 0.00659 0.07501 D31 2.11268 0.00004 0.00244 0.00003 0.00253 2.11522 D32 -0.06842 -0.00008 -0.00557 -0.00090 -0.00659 -0.07501 D33 2.11268 0.00004 0.00244 0.00003 0.00253 2.11522 D34 -0.06842 -0.00008 -0.00557 -0.00090 -0.00659 -0.07501 D35 -2.11268 -0.00004 -0.00244 -0.00003 -0.00253 -2.11522 D36 0.06842 0.00008 0.00557 0.00090 0.00659 0.07501 D37 -0.10908 -0.00013 -0.00863 -0.00139 -0.01000 -0.11907 D38 2.04812 -0.00002 -0.00494 0.00007 -0.00454 2.04358 D39 0.96952 -0.00007 -0.00678 -0.00066 -0.00727 0.96225 D40 -2.04812 0.00002 0.00494 -0.00007 0.00454 -2.04358 D41 0.10908 0.00013 0.00863 0.00139 0.01000 0.11907 D42 -0.96952 0.00007 0.00678 0.00066 0.00727 -0.96225 D43 0.10908 0.00013 0.00863 0.00139 0.01000 0.11907 D44 -2.04812 0.00002 0.00494 -0.00007 0.00454 -2.04358 D45 -0.96952 0.00007 0.00678 0.00066 0.00727 -0.96225 D46 2.04812 -0.00002 -0.00494 0.00007 -0.00454 2.04358 D47 -0.10908 -0.00013 -0.00863 -0.00139 -0.01000 -0.11907 D48 0.96952 -0.00007 -0.00678 -0.00066 -0.00727 0.96225 D49 2.04812 -0.00002 -0.00494 0.00007 -0.00454 2.04358 D50 -0.10908 -0.00013 -0.00863 -0.00139 -0.01000 -0.11907 D51 0.96952 -0.00007 -0.00678 -0.00066 -0.00727 0.96225 D52 0.10908 0.00013 0.00863 0.00139 0.01000 0.11907 D53 -2.04812 0.00002 0.00494 -0.00007 0.00454 -2.04358 D54 -0.96952 0.00007 0.00678 0.00066 0.00727 -0.96225 D55 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 0.10908 0.00013 0.00863 0.00139 0.01000 0.11907 D59 2.04812 -0.00002 -0.00494 0.00007 -0.00454 2.04358 D60 -2.04812 0.00002 0.00494 -0.00007 0.00454 -2.04358 D61 -0.10908 -0.00013 -0.00863 -0.00139 -0.01000 -0.11907 D62 -0.96952 0.00007 0.00678 0.00066 0.00727 -0.96225 D63 0.96952 -0.00007 -0.00678 -0.00066 -0.00727 0.96225 D64 -0.10908 -0.00013 -0.00863 -0.00139 -0.01000 -0.11907 D65 -2.04812 0.00002 0.00494 -0.00007 0.00454 -2.04358 D66 2.04812 -0.00002 -0.00494 0.00007 -0.00454 2.04358 D67 0.10908 0.00013 0.00863 0.00139 0.01000 0.11907 D68 0.96952 -0.00007 -0.00678 -0.00066 -0.00727 0.96225 D69 -0.96952 0.00007 0.00678 0.00066 0.00727 -0.96225 D70 -2.04812 0.00002 0.00494 -0.00007 0.00454 -2.04358 D71 -0.10908 -0.00013 -0.00863 -0.00139 -0.01000 -0.11907 D72 0.10908 0.00013 0.00863 0.00139 0.01000 0.11907 D73 2.04812 -0.00002 -0.00494 0.00007 -0.00454 2.04358 D74 -0.96952 0.00007 0.00678 0.00066 0.00727 -0.96225 D75 0.96952 -0.00007 -0.00678 -0.00066 -0.00727 0.96225 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.036743 0.001800 NO RMS Displacement 0.004993 0.001200 NO Predicted change in Energy=-2.177295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.528417 3.785157 0.000000 2 83 0 1.528417 3.785157 0.000000 3 83 0 4.042250 -0.568931 0.000000 4 83 0 2.513833 -3.216226 -0.000000 5 83 0 -2.513833 -3.216226 0.000000 6 83 0 -4.042250 -0.568931 0.000000 7 50 0 -0.000000 -0.000000 2.875878 8 50 0 -2.324549 1.342079 1.696486 9 50 0 2.324549 1.342079 1.696486 10 50 0 -0.000000 -2.684159 1.696486 11 50 0 -2.324549 1.342079 -1.696486 12 50 0 2.324549 1.342079 -1.696486 13 50 0 -0.000000 -2.684159 -1.696486 14 50 0 -0.000000 -0.000000 -2.875878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.056834 0.000000 3 Bi 7.070389 5.027667 0.000000 4 Bi 8.084500 7.070389 3.056834 0.000000 5 Bi 7.070389 8.084500 7.070389 5.027667 0.000000 6 Bi 5.027667 7.070389 8.084500 7.070389 3.056834 7 Sn 4.993410 4.993410 4.993410 4.993410 4.993410 8 Sn 3.079045 4.867447 6.860478 6.860478 4.867447 9 Sn 4.867447 3.079045 3.079045 4.867447 6.860478 10 Sn 6.860478 6.860478 4.867447 3.079045 3.079045 11 Sn 3.079045 4.867447 6.860478 6.860478 4.867447 12 Sn 4.867447 3.079045 3.079045 4.867447 6.860478 13 Sn 6.860478 6.860478 4.867447 3.079045 3.079045 14 Sn 4.993410 4.993410 4.993410 4.993410 4.993410 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.993410 0.000000 8 Sn 3.079045 2.931837 0.000000 9 Sn 6.860478 2.931837 4.649099 0.000000 10 Sn 4.867447 2.931837 4.649099 4.649099 0.000000 11 Sn 3.079045 5.302002 3.392973 5.755552 5.755552 12 Sn 6.860478 5.302002 5.755552 3.392973 5.755552 13 Sn 4.867447 5.302002 5.755552 5.755552 3.392973 14 Sn 4.993410 5.751756 5.302002 5.302002 5.302002 11 12 13 14 11 Sn 0.000000 12 Sn 4.649099 0.000000 13 Sn 4.649099 4.649099 0.000000 14 Sn 2.931837 2.931837 2.931837 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.528417 3.785157 0.000000 2 83 0 1.528417 3.785157 0.000000 3 83 0 4.042250 -0.568931 0.000000 4 83 0 2.513833 -3.216226 -0.000000 5 83 0 -2.513833 -3.216226 0.000000 6 83 0 -4.042250 -0.568931 0.000000 7 50 0 0.000000 0.000000 2.875878 8 50 0 -2.324549 1.342079 1.696486 9 50 0 2.324549 1.342079 1.696486 10 50 0 -0.000000 -2.684158 1.696486 11 50 0 -2.324549 1.342079 -1.696486 12 50 0 2.324549 1.342079 -1.696486 13 50 0 0.000000 -2.684158 -1.696486 14 50 0 0.000000 0.000000 -2.875878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0297604 0.0297604 0.0194446 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5281.2547207789 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.48D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (E') (E') (A1') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A1") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1') (E") (E") (A2') (A1") (A2") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1") (E') (E') (A1') (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A2') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (A1') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E") (E") (E') (E') (A1") (A1') (A2") (A1') (E') (E') (A2") (A1") (E") (E") (A2') (E") (E") (A1") (E') (E') (E') (E') (E") (E") (A1') (E") (E") (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2") (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (A2") (E") (E") (A2') (A1") (A1') (E') (E') (E") (E") (E") (E") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2') (E") (E") (A2") (E') (E') (A2") (A1") (A1') (A2') (E') (E') (E") (E") (E") (E") (A2") (E') (E') (A1") (A2') (A1') (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A2') (E') (E') ExpMin= 4.62D-02 ExpMax= 1.58D+03 ExpMxC= 2.37D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 83. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. SCF Done: E(RMN15L) = -2993.20535530 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 3.8070 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 0.000084779 -0.000003925 0.000000000 2 83 -0.000084779 -0.000003925 0.000000000 3 83 -0.000045789 -0.000071458 -0.000000000 4 83 0.000038990 0.000075384 -0.000000000 5 83 -0.000038990 0.000075384 0.000000000 6 83 0.000045789 -0.000071458 0.000000000 7 50 -0.000000000 0.000000000 0.000069660 8 50 -0.000021375 0.000012341 -0.000191977 9 50 0.000021375 0.000012341 -0.000191977 10 50 -0.000000000 -0.000024681 -0.000191977 11 50 -0.000021375 0.000012341 0.000191977 12 50 0.000021375 0.000012341 0.000191977 13 50 -0.000000000 -0.000024681 0.000191977 14 50 0.000000000 0.000000000 -0.000069660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191977 RMS 0.000081315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132130 RMS 0.000025674 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.12D-05 DEPred=-2.18D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 2.4000D+00 1.8709D-01 Trust test= 9.75D-01 RLast= 6.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.02299 0.02662 0.02662 0.02695 Eigenvalues --- 0.03278 0.03278 0.03661 0.03661 0.03890 Eigenvalues --- 0.03921 0.03921 0.04132 0.04257 0.04257 Eigenvalues --- 0.04324 0.04536 0.04536 0.04627 0.04627 Eigenvalues --- 0.04845 0.05159 0.05285 0.05547 0.05547 Eigenvalues --- 0.05849 0.05849 0.06562 0.10293 0.10844 Eigenvalues --- 0.10844 0.13662 0.13662 0.16907 0.19277 Eigenvalues --- 0.19277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.58382160D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72137 -1.10755 0.42274 -0.67446 0.63789 Iteration 1 RMS(Cart)= 0.00271928 RMS(Int)= 0.00056514 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00056513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056513 ClnCor: largest displacement from symmetrization is 7.90D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.77658 -0.00008 -0.00338 -0.00021 -0.00296 5.77362 R2 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R3 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R4 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R5 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R6 5.77658 -0.00008 -0.00338 -0.00021 -0.00296 5.77362 R7 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R8 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R9 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R10 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R11 5.77658 -0.00008 -0.00338 -0.00021 -0.00296 5.77362 R12 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R13 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R14 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R15 5.81855 -0.00001 0.00198 0.00002 0.00218 5.82073 R16 5.54037 0.00002 -0.00090 0.00036 -0.00104 5.53933 R17 5.54037 0.00002 -0.00090 0.00036 -0.00104 5.53933 R18 5.54037 0.00002 -0.00090 0.00036 -0.00104 5.53933 R19 6.41179 -0.00013 -0.00881 0.00001 -0.00914 6.40265 R20 6.41179 -0.00013 -0.00881 0.00001 -0.00914 6.40265 R21 6.41179 -0.00013 -0.00881 0.00001 -0.00914 6.40265 R22 5.54037 0.00002 -0.00090 0.00036 -0.00104 5.53933 R23 5.54037 0.00002 -0.00090 0.00036 -0.00104 5.53933 R24 5.54037 0.00002 -0.00090 0.00036 -0.00104 5.53933 A1 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A2 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A3 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A4 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A5 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A6 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A7 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A8 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A9 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A10 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A11 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A12 1.83233 0.00001 0.00037 0.00007 0.00081 1.83314 A13 1.83099 -0.00001 0.00147 -0.00001 0.00264 1.83363 A14 1.83099 -0.00001 0.00147 -0.00001 0.00264 1.83363 A15 1.83099 -0.00001 0.00147 -0.00001 0.00264 1.83363 A16 1.91041 0.00003 0.00210 0.00005 0.00265 1.91306 A17 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A18 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A19 1.98479 0.00001 -0.00207 0.00001 -0.00231 1.98248 A20 1.91041 0.00003 0.00210 0.00005 0.00265 1.91306 A21 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A22 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A23 1.98479 0.00001 -0.00207 0.00001 -0.00231 1.98248 A24 1.91041 0.00003 0.00210 0.00005 0.00265 1.91306 A25 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A26 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A27 1.98479 0.00001 -0.00207 0.00001 -0.00231 1.98248 A28 1.91041 0.00003 0.00210 0.00005 0.00265 1.91306 A29 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A30 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A31 1.98479 0.00001 -0.00207 0.00001 -0.00231 1.98248 A32 1.91041 0.00003 0.00210 0.00005 0.00265 1.91306 A33 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A34 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A35 1.98479 0.00001 -0.00207 0.00001 -0.00231 1.98248 A36 1.91041 0.00003 0.00210 0.00005 0.00265 1.91306 A37 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A38 1.96043 -0.00001 -0.00138 -0.00006 -0.00197 1.95846 A39 1.98479 0.00001 -0.00207 0.00001 -0.00231 1.98248 A40 1.83099 -0.00001 0.00147 -0.00001 0.00264 1.83363 A41 1.83099 -0.00001 0.00147 -0.00001 0.00264 1.83363 A42 1.83099 -0.00001 0.00147 -0.00001 0.00264 1.83363 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.21392 -0.00002 -0.00212 0.00002 -0.00220 1.21173 D3 -1.21392 0.00002 0.00212 -0.00002 0.00220 -1.21173 D4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 -2.11522 0.00001 0.00009 0.00008 0.00049 -2.11473 D6 0.07501 0.00001 -0.00118 -0.00000 -0.00151 0.07350 D7 2.11522 -0.00001 -0.00009 -0.00008 -0.00049 2.11473 D8 -0.07501 -0.00001 0.00118 0.00000 0.00151 -0.07350 D9 2.11522 -0.00001 -0.00009 -0.00008 -0.00049 2.11473 D10 -0.07501 -0.00001 0.00118 0.00000 0.00151 -0.07350 D11 -2.11522 0.00001 0.00009 0.00008 0.00049 -2.11473 D12 0.07501 0.00001 -0.00118 -0.00000 -0.00151 0.07350 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 1.21392 -0.00002 -0.00212 0.00002 -0.00220 1.21173 D15 -1.21392 0.00002 0.00212 -0.00002 0.00220 -1.21173 D16 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D17 -2.11522 0.00001 0.00009 0.00008 0.00049 -2.11473 D18 0.07501 0.00001 -0.00118 -0.00000 -0.00151 0.07350 D19 2.11522 -0.00001 -0.00009 -0.00008 -0.00049 2.11473 D20 -0.07501 -0.00001 0.00118 0.00000 0.00151 -0.07350 D21 2.11522 -0.00001 -0.00009 -0.00008 -0.00049 2.11473 D22 -0.07501 -0.00001 0.00118 0.00000 0.00151 -0.07350 D23 -2.11522 0.00001 0.00009 0.00008 0.00049 -2.11473 D24 0.07501 0.00001 -0.00118 -0.00000 -0.00151 0.07350 D25 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D26 1.21392 -0.00002 -0.00212 0.00002 -0.00220 1.21173 D27 -1.21392 0.00002 0.00212 -0.00002 0.00220 -1.21173 D28 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D29 -2.11522 0.00001 0.00009 0.00008 0.00049 -2.11473 D30 0.07501 0.00001 -0.00118 -0.00000 -0.00151 0.07350 D31 2.11522 -0.00001 -0.00009 -0.00008 -0.00049 2.11473 D32 -0.07501 -0.00001 0.00118 0.00000 0.00151 -0.07350 D33 2.11522 -0.00001 -0.00009 -0.00008 -0.00049 2.11473 D34 -0.07501 -0.00001 0.00118 0.00000 0.00151 -0.07350 D35 -2.11522 0.00001 0.00009 0.00008 0.00049 -2.11473 D36 0.07501 0.00001 -0.00118 -0.00000 -0.00151 0.07350 D37 -0.11907 -0.00002 0.00247 0.00000 0.00223 -0.11684 D38 2.04358 0.00001 0.00393 -0.00002 0.00272 2.04630 D39 0.96225 -0.00001 0.00320 -0.00001 0.00247 0.96473 D40 -2.04358 -0.00001 -0.00393 0.00002 -0.00272 -2.04630 D41 0.11907 0.00002 -0.00247 -0.00000 -0.00223 0.11684 D42 -0.96225 0.00001 -0.00320 0.00001 -0.00247 -0.96473 D43 0.11907 0.00002 -0.00247 -0.00000 -0.00223 0.11684 D44 -2.04358 -0.00001 -0.00393 0.00002 -0.00272 -2.04630 D45 -0.96225 0.00001 -0.00320 0.00001 -0.00247 -0.96473 D46 2.04358 0.00001 0.00393 -0.00002 0.00272 2.04630 D47 -0.11907 -0.00002 0.00247 0.00000 0.00223 -0.11684 D48 0.96225 -0.00001 0.00320 -0.00001 0.00247 0.96473 D49 2.04358 0.00001 0.00393 -0.00002 0.00272 2.04630 D50 -0.11907 -0.00002 0.00247 0.00000 0.00223 -0.11684 D51 0.96225 -0.00001 0.00320 -0.00001 0.00247 0.96473 D52 0.11907 0.00002 -0.00247 -0.00000 -0.00223 0.11684 D53 -2.04358 -0.00001 -0.00393 0.00002 -0.00272 -2.04630 D54 -0.96225 0.00001 -0.00320 0.00001 -0.00247 -0.96473 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 0.11907 0.00002 -0.00247 -0.00000 -0.00223 0.11684 D59 2.04358 0.00001 0.00393 -0.00002 0.00272 2.04630 D60 -2.04358 -0.00001 -0.00393 0.00002 -0.00272 -2.04630 D61 -0.11907 -0.00002 0.00247 0.00000 0.00223 -0.11684 D62 -0.96225 0.00001 -0.00320 0.00001 -0.00247 -0.96473 D63 0.96225 -0.00001 0.00320 -0.00001 0.00247 0.96473 D64 -0.11907 -0.00002 0.00247 0.00000 0.00223 -0.11684 D65 -2.04358 -0.00001 -0.00393 0.00002 -0.00272 -2.04630 D66 2.04358 0.00001 0.00393 -0.00002 0.00272 2.04630 D67 0.11907 0.00002 -0.00247 -0.00000 -0.00223 0.11684 D68 0.96225 -0.00001 0.00320 -0.00001 0.00247 0.96473 D69 -0.96225 0.00001 -0.00320 0.00001 -0.00247 -0.96473 D70 -2.04358 -0.00001 -0.00393 0.00002 -0.00272 -2.04630 D71 -0.11907 -0.00002 0.00247 0.00000 0.00223 -0.11684 D72 0.11907 0.00002 -0.00247 -0.00000 -0.00223 0.11684 D73 2.04358 0.00001 0.00393 -0.00002 0.00272 2.04630 D74 -0.96225 0.00001 -0.00320 0.00001 -0.00247 -0.96473 D75 0.96225 -0.00001 0.00320 -0.00001 0.00247 0.96473 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.016713 0.001800 NO RMS Displacement 0.002720 0.001200 NO Predicted change in Energy=-1.821504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527634 3.788511 0.000000 2 83 0 1.527634 3.788511 0.000000 3 83 0 4.044764 -0.571286 0.000000 4 83 0 2.517130 -3.217226 -0.000000 5 83 0 -2.517130 -3.217226 0.000000 6 83 0 -4.044764 -0.571286 0.000000 7 50 0 -0.000000 -0.000000 2.867034 8 50 0 -2.326469 1.343187 1.694069 9 50 0 2.326469 1.343187 1.694069 10 50 0 -0.000000 -2.686375 1.694069 11 50 0 -2.326469 1.343187 -1.694069 12 50 0 2.326469 1.343187 -1.694069 13 50 0 -0.000000 -2.686375 -1.694069 14 50 0 -0.000000 -0.000000 -2.867034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.055268 0.000000 3 Bi 7.075271 5.034261 0.000000 4 Bi 8.089528 7.075271 3.055268 0.000000 5 Bi 7.075271 8.089528 7.075271 5.034261 0.000000 6 Bi 5.034261 7.075271 8.089528 7.075271 3.055268 7 Sn 4.990628 4.990628 4.990628 4.990628 4.990628 8 Sn 3.080198 4.868633 6.864961 6.864961 4.868633 9 Sn 4.868633 3.080198 3.080198 4.868633 6.864961 10 Sn 6.864961 6.864961 4.868633 3.080198 3.080198 11 Sn 3.080198 4.868633 6.864961 6.864961 4.868633 12 Sn 4.868633 3.080198 3.080198 4.868633 6.864961 13 Sn 6.864961 6.864961 4.868633 3.080198 3.080198 14 Sn 4.990628 4.990628 4.990628 4.990628 4.990628 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.990628 0.000000 8 Sn 3.080198 2.931289 0.000000 9 Sn 6.864961 2.931289 4.652937 0.000000 10 Sn 4.868633 2.931289 4.652937 4.652937 0.000000 11 Sn 3.080198 5.293418 3.388139 5.755807 5.755807 12 Sn 6.864961 5.293418 5.755807 3.388139 5.755807 13 Sn 4.868633 5.293418 5.755807 5.755807 3.388139 14 Sn 4.990628 5.734068 5.293418 5.293418 5.293418 11 12 13 14 11 Sn 0.000000 12 Sn 4.652937 0.000000 13 Sn 4.652937 4.652937 0.000000 14 Sn 2.931289 2.931289 2.931289 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527634 3.788512 0.000000 2 83 0 1.527634 3.788512 0.000000 3 83 0 4.044764 -0.571286 0.000000 4 83 0 2.517130 -3.217226 -0.000000 5 83 0 -2.517130 -3.217226 0.000000 6 83 0 -4.044764 -0.571286 0.000000 7 50 0 0.000000 0.000000 2.867034 8 50 0 -2.326469 1.343187 1.694069 9 50 0 2.326469 1.343187 1.694069 10 50 0 -0.000000 -2.686375 1.694069 11 50 0 -2.326469 1.343187 -1.694069 12 50 0 2.326469 1.343187 -1.694069 13 50 0 0.000000 -2.686375 -1.694069 14 50 0 0.000000 0.000000 -2.867034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0297589 0.0297589 0.0194167 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5281.1940553300 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.47D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1") (E") (E") (A1') (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (A1') (E') (E') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A1") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (E") (E") (A2') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1") (E') (E') (E") (E") (A1') (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A2') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (A1') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (E") (E") (A1") (E') (E') (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (A2") (E") (E") (A2') (A1") (A1') (E") (E") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (E') (E') (A2") (A1") (A1') (A2') (E') (E') (E") (E") (E") (E") (E') (E') (A2") (A1") (A2') (A1') (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A2') (E') (E') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. SCF Done: E(RMN15L) = -2993.20535526 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 3.8070 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 -0.000018616 -0.000078969 -0.000000000 2 83 0.000018616 -0.000078969 0.000000000 3 83 -0.000059082 0.000055606 0.000000000 4 83 -0.000077697 0.000023363 -0.000000000 5 83 0.000077697 0.000023363 0.000000000 6 83 0.000059082 0.000055606 0.000000000 7 50 -0.000000000 -0.000000000 0.000147716 8 50 0.000000346 -0.000000200 -0.000141182 9 50 -0.000000346 -0.000000200 -0.000141182 10 50 0.000000000 0.000000399 -0.000141182 11 50 0.000000346 -0.000000200 0.000141182 12 50 -0.000000346 -0.000000200 0.000141182 13 50 -0.000000000 0.000000399 0.000141182 14 50 -0.000000000 0.000000000 -0.000147716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147716 RMS 0.000069476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052702 RMS 0.000023111 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= 4.27D-08 DEPred=-1.82D-06 R=-2.35D-02 Trust test=-2.35D-02 RLast= 2.81D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00923 0.01465 0.02655 0.02655 0.02685 Eigenvalues --- 0.03280 0.03280 0.03663 0.03663 0.03923 Eigenvalues --- 0.03923 0.04132 0.04238 0.04259 0.04259 Eigenvalues --- 0.04325 0.04537 0.04537 0.04630 0.04630 Eigenvalues --- 0.04830 0.04968 0.05291 0.05547 0.05547 Eigenvalues --- 0.05855 0.05855 0.06133 0.10271 0.10857 Eigenvalues --- 0.10857 0.13672 0.13672 0.16925 0.19283 Eigenvalues --- 0.19283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.26195172D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.24518 -1.07333 -0.27759 0.20674 -0.10100 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00253703 RMS(Int)= 0.00021845 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00021835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021835 ClnCor: largest displacement from symmetrization is 6.26D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.77362 -0.00002 0.00067 0.00007 0.00051 5.77413 R2 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R3 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R4 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R5 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R6 5.77362 -0.00002 0.00067 0.00007 0.00051 5.77413 R7 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R8 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R9 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R10 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R11 5.77362 -0.00002 0.00067 0.00007 0.00051 5.77413 R12 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R13 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R14 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R15 5.82073 -0.00005 -0.00338 -0.00002 -0.00348 5.81725 R16 5.53933 0.00001 0.00233 -0.00008 0.00243 5.54176 R17 5.53933 0.00001 0.00233 -0.00008 0.00243 5.54176 R18 5.53933 0.00001 0.00233 -0.00008 0.00243 5.54176 R19 6.40265 -0.00003 -0.00199 -0.00003 -0.00184 6.40081 R20 6.40265 -0.00003 -0.00199 -0.00003 -0.00184 6.40081 R21 6.40265 -0.00003 -0.00199 -0.00003 -0.00184 6.40081 R22 5.53933 0.00001 0.00233 -0.00008 0.00243 5.54176 R23 5.53933 0.00001 0.00233 -0.00008 0.00243 5.54176 R24 5.53933 0.00001 0.00233 -0.00008 0.00243 5.54176 A1 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A2 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A3 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A4 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A5 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A6 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A7 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A8 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A9 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A10 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A11 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A12 1.83314 -0.00000 -0.00055 -0.00002 -0.00071 1.83243 A13 1.83363 -0.00003 -0.00345 0.00000 -0.00387 1.82975 A14 1.83363 -0.00003 -0.00345 0.00000 -0.00387 1.82975 A15 1.83363 -0.00003 -0.00345 0.00000 -0.00387 1.82975 A16 1.91306 -0.00001 -0.00068 -0.00001 -0.00087 1.91219 A17 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A18 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A19 1.98248 0.00002 0.00331 -0.00000 0.00339 1.98587 A20 1.91306 -0.00001 -0.00068 -0.00001 -0.00087 1.91219 A21 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A22 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A23 1.98248 0.00002 0.00331 -0.00000 0.00339 1.98587 A24 1.91306 -0.00001 -0.00068 -0.00001 -0.00087 1.91219 A25 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A26 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A27 1.98248 0.00002 0.00331 -0.00000 0.00339 1.98587 A28 1.91306 -0.00001 -0.00068 -0.00001 -0.00087 1.91219 A29 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A30 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A31 1.98248 0.00002 0.00331 -0.00000 0.00339 1.98587 A32 1.91306 -0.00001 -0.00068 -0.00001 -0.00087 1.91219 A33 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A34 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A35 1.98248 0.00002 0.00331 -0.00000 0.00339 1.98587 A36 1.91306 -0.00001 -0.00068 -0.00001 -0.00087 1.91219 A37 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A38 1.95846 0.00001 0.00212 0.00001 0.00230 1.96076 A39 1.98248 0.00002 0.00331 -0.00000 0.00339 1.98587 A40 1.83363 -0.00003 -0.00345 0.00000 -0.00387 1.82975 A41 1.83363 -0.00003 -0.00345 0.00000 -0.00387 1.82975 A42 1.83363 -0.00003 -0.00345 0.00000 -0.00387 1.82975 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 1.21173 0.00000 0.00015 -0.00001 0.00017 1.21189 D3 -1.21173 -0.00000 -0.00015 0.00001 -0.00017 -1.21189 D4 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 -2.11473 -0.00000 -0.00069 -0.00002 -0.00082 -2.11555 D6 0.07350 0.00002 0.00305 0.00000 0.00320 0.07670 D7 2.11473 0.00000 0.00069 0.00002 0.00082 2.11555 D8 -0.07350 -0.00002 -0.00305 -0.00000 -0.00320 -0.07670 D9 2.11473 0.00000 0.00069 0.00002 0.00082 2.11555 D10 -0.07350 -0.00002 -0.00305 -0.00000 -0.00320 -0.07670 D11 -2.11473 -0.00000 -0.00069 -0.00002 -0.00082 -2.11555 D12 0.07350 0.00002 0.00305 0.00000 0.00320 0.07670 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 1.21173 0.00000 0.00015 -0.00001 0.00017 1.21189 D15 -1.21173 -0.00000 -0.00015 0.00001 -0.00017 -1.21189 D16 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D17 -2.11473 -0.00000 -0.00069 -0.00002 -0.00082 -2.11555 D18 0.07350 0.00002 0.00305 0.00000 0.00320 0.07670 D19 2.11473 0.00000 0.00069 0.00002 0.00082 2.11555 D20 -0.07350 -0.00002 -0.00305 -0.00000 -0.00320 -0.07670 D21 2.11473 0.00000 0.00069 0.00002 0.00082 2.11555 D22 -0.07350 -0.00002 -0.00305 -0.00000 -0.00320 -0.07670 D23 -2.11473 -0.00000 -0.00069 -0.00002 -0.00082 -2.11555 D24 0.07350 0.00002 0.00305 0.00000 0.00320 0.07670 D25 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D26 1.21173 0.00000 0.00015 -0.00001 0.00017 1.21189 D27 -1.21173 -0.00000 -0.00015 0.00001 -0.00017 -1.21189 D28 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D29 -2.11473 -0.00000 -0.00069 -0.00002 -0.00082 -2.11555 D30 0.07350 0.00002 0.00305 0.00000 0.00320 0.07670 D31 2.11473 0.00000 0.00069 0.00002 0.00082 2.11555 D32 -0.07350 -0.00002 -0.00305 -0.00000 -0.00320 -0.07670 D33 2.11473 0.00000 0.00069 0.00002 0.00082 2.11555 D34 -0.07350 -0.00002 -0.00305 -0.00000 -0.00320 -0.07670 D35 -2.11473 -0.00000 -0.00069 -0.00002 -0.00082 -2.11555 D36 0.07350 0.00002 0.00305 0.00000 0.00320 0.07670 D37 -0.11684 -0.00003 -0.00488 -0.00000 -0.00482 -0.12167 D38 2.04630 -0.00002 -0.00293 0.00001 -0.00243 2.04387 D39 0.96473 -0.00002 -0.00391 0.00000 -0.00362 0.96110 D40 -2.04630 0.00002 0.00293 -0.00001 0.00243 -2.04387 D41 0.11684 0.00003 0.00488 0.00000 0.00482 0.12167 D42 -0.96473 0.00002 0.00391 -0.00000 0.00362 -0.96110 D43 0.11684 0.00003 0.00488 0.00000 0.00482 0.12167 D44 -2.04630 0.00002 0.00293 -0.00001 0.00243 -2.04387 D45 -0.96473 0.00002 0.00391 -0.00000 0.00362 -0.96110 D46 2.04630 -0.00002 -0.00293 0.00001 -0.00243 2.04387 D47 -0.11684 -0.00003 -0.00488 -0.00000 -0.00482 -0.12167 D48 0.96473 -0.00002 -0.00391 0.00000 -0.00362 0.96110 D49 2.04630 -0.00002 -0.00293 0.00001 -0.00243 2.04387 D50 -0.11684 -0.00003 -0.00488 -0.00000 -0.00482 -0.12167 D51 0.96473 -0.00002 -0.00391 0.00000 -0.00362 0.96110 D52 0.11684 0.00003 0.00488 0.00000 0.00482 0.12167 D53 -2.04630 0.00002 0.00293 -0.00001 0.00243 -2.04387 D54 -0.96473 0.00002 0.00391 -0.00000 0.00362 -0.96110 D55 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D58 0.11684 0.00003 0.00488 0.00000 0.00482 0.12167 D59 2.04630 -0.00002 -0.00293 0.00001 -0.00243 2.04387 D60 -2.04630 0.00002 0.00293 -0.00001 0.00243 -2.04387 D61 -0.11684 -0.00003 -0.00488 -0.00000 -0.00482 -0.12167 D62 -0.96473 0.00002 0.00391 -0.00000 0.00362 -0.96110 D63 0.96473 -0.00002 -0.00391 0.00000 -0.00362 0.96110 D64 -0.11684 -0.00003 -0.00488 -0.00000 -0.00482 -0.12167 D65 -2.04630 0.00002 0.00293 -0.00001 0.00243 -2.04387 D66 2.04630 -0.00002 -0.00293 0.00001 -0.00243 2.04387 D67 0.11684 0.00003 0.00488 0.00000 0.00482 0.12167 D68 0.96473 -0.00002 -0.00391 0.00000 -0.00362 0.96110 D69 -0.96473 0.00002 0.00391 -0.00000 0.00362 -0.96110 D70 -2.04630 0.00002 0.00293 -0.00001 0.00243 -2.04387 D71 -0.11684 -0.00003 -0.00488 -0.00000 -0.00482 -0.12167 D72 0.11684 0.00003 0.00488 0.00000 0.00482 0.12167 D73 2.04630 -0.00002 -0.00293 0.00001 -0.00243 2.04387 D74 -0.96473 0.00002 0.00391 -0.00000 0.00362 -0.96110 D75 0.96473 -0.00002 -0.00391 0.00000 -0.00362 0.96110 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017260 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-1.484737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527770 3.785962 0.000000 2 83 0 1.527770 3.785962 0.000000 3 83 0 4.042624 -0.569894 0.000000 4 83 0 2.514855 -3.216069 -0.000000 5 83 0 -2.514855 -3.216069 0.000000 6 83 0 -4.042624 -0.569894 0.000000 7 50 0 -0.000000 -0.000000 2.876167 8 50 0 -2.324029 1.341778 1.693582 9 50 0 2.324029 1.341778 1.693582 10 50 0 -0.000000 -2.683557 1.693582 11 50 0 -2.324029 1.341778 -1.693582 12 50 0 2.324029 1.341778 -1.693582 13 50 0 -0.000000 -2.683557 -1.693582 14 50 0 -0.000000 -0.000000 -2.876167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.055540 0.000000 3 Bi 7.071264 5.029709 0.000000 4 Bi 8.085249 7.071264 3.055540 0.000000 5 Bi 7.071264 8.085249 7.071264 5.029709 0.000000 6 Bi 5.029709 7.071264 8.085249 7.071264 3.055540 7 Sn 4.993989 4.993989 4.993989 4.993989 4.993989 8 Sn 3.078357 4.866067 6.859809 6.859809 4.866067 9 Sn 4.866067 3.078357 3.078357 4.866067 6.859809 10 Sn 6.859809 6.859809 4.866067 3.078357 3.078357 11 Sn 3.078357 4.866067 6.859809 6.859809 4.866067 12 Sn 4.866067 3.078357 3.078357 4.866067 6.859809 13 Sn 6.859809 6.859809 4.866067 3.078357 3.078357 14 Sn 4.993989 4.993989 4.993989 4.993989 4.993989 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.993989 0.000000 8 Sn 3.078357 2.932573 0.000000 9 Sn 6.859809 2.932573 4.648057 0.000000 10 Sn 4.866067 2.932573 4.648057 4.648057 0.000000 11 Sn 3.078357 5.299442 3.387164 5.751288 5.751288 12 Sn 6.859809 5.299442 5.751288 3.387164 5.751288 13 Sn 4.866067 5.299442 5.751288 5.751288 3.387164 14 Sn 4.993989 5.752335 5.299442 5.299442 5.299442 11 12 13 14 11 Sn 0.000000 12 Sn 4.648057 0.000000 13 Sn 4.648057 4.648057 0.000000 14 Sn 2.932573 2.932573 2.932573 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527770 3.785962 0.000000 2 83 0 1.527770 3.785962 0.000000 3 83 0 4.042624 -0.569894 0.000000 4 83 0 2.514855 -3.216069 -0.000000 5 83 0 -2.514855 -3.216069 0.000000 6 83 0 -4.042624 -0.569894 0.000000 7 50 0 0.000000 0.000000 2.876167 8 50 0 -2.324029 1.341778 1.693582 9 50 0 2.324029 1.341778 1.693582 10 50 0 -0.000000 -2.683557 1.693582 11 50 0 -2.324029 1.341778 -1.693582 12 50 0 2.324029 1.341778 -1.693582 13 50 0 -0.000000 -2.683557 -1.693582 14 50 0 0.000000 0.000000 -2.876167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0297694 0.0297694 0.0194424 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5282.3203808215 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21975 LenP2D= 51064. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.48D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (A1') (E') (E') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E") (E") (E') (E') (A2") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A1") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1') (E") (E") (A2') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1") (E') (E') (A1') (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A2') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (A1') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E") (E") (E') (E') (A1") (A1') (A2") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (E") (E") (A1") (E') (E') (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (A2") (E") (E") (A2') (A1") (A1') (E") (E") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2') (E") (E") (A2") (E') (E') (A2") (A1") (A1') (A2') (E') (E') (E") (E") (E") (E") (E') (E') (A2") (A1") (A2') (A1') (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A2') (E') (E') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. SCF Done: E(RMN15L) = -2993.20535812 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 3.8070 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21975 LenP2D= 51064. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 -0.000010989 0.000015229 -0.000000000 2 83 0.000010989 0.000015229 0.000000000 3 83 0.000018683 0.000001902 0.000000000 4 83 0.000007694 -0.000017131 0.000000000 5 83 -0.000007694 -0.000017131 0.000000000 6 83 -0.000018683 0.000001902 -0.000000000 7 50 -0.000000000 0.000000000 -0.000046868 8 50 -0.000007159 0.000004133 0.000034418 9 50 0.000007159 0.000004133 0.000034418 10 50 -0.000000000 -0.000008266 0.000034418 11 50 -0.000007159 0.000004133 -0.000034418 12 50 0.000007159 0.000004133 -0.000034418 13 50 0.000000000 -0.000008266 -0.000034418 14 50 0.000000000 0.000000000 0.000046868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046868 RMS 0.000018275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019366 RMS 0.000007340 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.86D-06 DEPred=-1.48D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 1.2000D+00 9.7819D-02 Trust test= 1.93D+00 RLast= 3.26D-02 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00923 0.01254 0.02660 0.02660 0.02690 Eigenvalues --- 0.03276 0.03276 0.03623 0.03658 0.03658 Eigenvalues --- 0.03923 0.03923 0.04130 0.04256 0.04256 Eigenvalues --- 0.04327 0.04537 0.04537 0.04626 0.04626 Eigenvalues --- 0.04712 0.04852 0.05287 0.05549 0.05549 Eigenvalues --- 0.05848 0.05848 0.06048 0.10308 0.10832 Eigenvalues --- 0.10832 0.13647 0.13647 0.16915 0.19277 Eigenvalues --- 0.19277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-6.01951368D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.99297 -0.07400 -0.08166 0.20763 -0.04495 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065481 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000429 ClnCor: largest displacement from symmetrization is 3.53D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.77413 0.00002 0.00015 0.00004 0.00019 5.77433 R2 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R3 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R4 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R5 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R6 5.77413 0.00002 0.00015 0.00004 0.00019 5.77433 R7 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R8 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R9 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R10 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R11 5.77413 0.00002 0.00015 0.00004 0.00019 5.77433 R12 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R13 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R14 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R15 5.81725 0.00001 0.00067 -0.00001 0.00066 5.81791 R16 5.54176 0.00000 -0.00042 -0.00005 -0.00047 5.54129 R17 5.54176 0.00000 -0.00042 -0.00005 -0.00047 5.54129 R18 5.54176 0.00000 -0.00042 -0.00005 -0.00047 5.54129 R19 6.40081 0.00001 0.00020 -0.00002 0.00018 6.40099 R20 6.40081 0.00001 0.00020 -0.00002 0.00018 6.40099 R21 6.40081 0.00001 0.00020 -0.00002 0.00018 6.40099 R22 5.54176 0.00000 -0.00042 -0.00005 -0.00047 5.54129 R23 5.54176 0.00000 -0.00042 -0.00005 -0.00047 5.54129 R24 5.54176 0.00000 -0.00042 -0.00005 -0.00047 5.54129 A1 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A2 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A3 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A4 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A5 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A6 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A7 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A8 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A9 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A10 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A11 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A12 1.83243 0.00000 0.00019 -0.00001 0.00018 1.83262 A13 1.82975 0.00001 0.00097 0.00000 0.00098 1.83074 A14 1.82975 0.00001 0.00097 0.00000 0.00098 1.83074 A15 1.82975 0.00001 0.00097 0.00000 0.00098 1.83074 A16 1.91219 0.00000 0.00023 -0.00001 0.00023 1.91242 A17 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A18 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A19 1.98587 -0.00001 -0.00085 -0.00000 -0.00086 1.98501 A20 1.91219 0.00000 0.00023 -0.00001 0.00023 1.91242 A21 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A22 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A23 1.98587 -0.00001 -0.00085 -0.00000 -0.00086 1.98501 A24 1.91219 0.00000 0.00023 -0.00001 0.00023 1.91242 A25 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A26 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A27 1.98587 -0.00001 -0.00085 -0.00000 -0.00086 1.98501 A28 1.91219 0.00000 0.00023 -0.00001 0.00023 1.91242 A29 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A30 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A31 1.98587 -0.00001 -0.00085 -0.00000 -0.00086 1.98501 A32 1.91219 0.00000 0.00023 -0.00001 0.00023 1.91242 A33 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A34 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A35 1.98587 -0.00001 -0.00085 -0.00000 -0.00086 1.98501 A36 1.91219 0.00000 0.00023 -0.00001 0.00023 1.91242 A37 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A38 1.96076 -0.00000 -0.00059 0.00001 -0.00058 1.96017 A39 1.98587 -0.00001 -0.00085 -0.00000 -0.00086 1.98501 A40 1.82975 0.00001 0.00097 0.00000 0.00098 1.83074 A41 1.82975 0.00001 0.00097 0.00000 0.00098 1.83074 A42 1.82975 0.00001 0.00097 0.00000 0.00098 1.83074 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 1.21189 -0.00000 -0.00005 -0.00000 -0.00005 1.21184 D3 -1.21189 0.00000 0.00005 0.00000 0.00005 -1.21184 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.11555 0.00000 0.00022 -0.00001 0.00021 -2.11534 D6 0.07670 -0.00001 -0.00080 0.00000 -0.00081 0.07589 D7 2.11555 -0.00000 -0.00022 0.00001 -0.00021 2.11534 D8 -0.07670 0.00001 0.00080 -0.00000 0.00081 -0.07589 D9 2.11555 -0.00000 -0.00022 0.00001 -0.00021 2.11534 D10 -0.07670 0.00001 0.00080 -0.00000 0.00081 -0.07589 D11 -2.11555 0.00000 0.00022 -0.00001 0.00021 -2.11534 D12 0.07670 -0.00001 -0.00080 0.00000 -0.00081 0.07589 D13 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D14 1.21189 -0.00000 -0.00005 -0.00000 -0.00005 1.21184 D15 -1.21189 0.00000 0.00005 0.00000 0.00005 -1.21184 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.11555 0.00000 0.00022 -0.00001 0.00021 -2.11534 D18 0.07670 -0.00001 -0.00080 0.00000 -0.00081 0.07589 D19 2.11555 -0.00000 -0.00022 0.00001 -0.00021 2.11534 D20 -0.07670 0.00001 0.00080 -0.00000 0.00081 -0.07589 D21 2.11555 -0.00000 -0.00022 0.00001 -0.00021 2.11534 D22 -0.07670 0.00001 0.00080 -0.00000 0.00081 -0.07589 D23 -2.11555 0.00000 0.00022 -0.00001 0.00021 -2.11534 D24 0.07670 -0.00001 -0.00080 0.00000 -0.00081 0.07589 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.21189 -0.00000 -0.00005 -0.00000 -0.00005 1.21184 D27 -1.21189 0.00000 0.00005 0.00000 0.00005 -1.21184 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -2.11555 0.00000 0.00022 -0.00001 0.00021 -2.11534 D30 0.07670 -0.00001 -0.00080 0.00000 -0.00081 0.07589 D31 2.11555 -0.00000 -0.00022 0.00001 -0.00021 2.11534 D32 -0.07670 0.00001 0.00080 -0.00000 0.00081 -0.07589 D33 2.11555 -0.00000 -0.00022 0.00001 -0.00021 2.11534 D34 -0.07670 0.00001 0.00080 -0.00000 0.00081 -0.07589 D35 -2.11555 0.00000 0.00022 -0.00001 0.00021 -2.11534 D36 0.07670 -0.00001 -0.00080 0.00000 -0.00081 0.07589 D37 -0.12167 0.00001 0.00122 -0.00000 0.00121 -0.12045 D38 2.04387 0.00001 0.00062 0.00000 0.00061 2.04448 D39 0.96110 0.00001 0.00092 0.00000 0.00091 0.96202 D40 -2.04387 -0.00001 -0.00062 -0.00000 -0.00061 -2.04448 D41 0.12167 -0.00001 -0.00122 0.00000 -0.00121 0.12045 D42 -0.96110 -0.00001 -0.00092 -0.00000 -0.00091 -0.96202 D43 0.12167 -0.00001 -0.00122 0.00000 -0.00121 0.12045 D44 -2.04387 -0.00001 -0.00062 -0.00000 -0.00061 -2.04448 D45 -0.96110 -0.00001 -0.00092 -0.00000 -0.00091 -0.96202 D46 2.04387 0.00001 0.00062 0.00000 0.00061 2.04448 D47 -0.12167 0.00001 0.00122 -0.00000 0.00121 -0.12045 D48 0.96110 0.00001 0.00092 0.00000 0.00091 0.96202 D49 2.04387 0.00001 0.00062 0.00000 0.00061 2.04448 D50 -0.12167 0.00001 0.00122 -0.00000 0.00121 -0.12045 D51 0.96110 0.00001 0.00092 0.00000 0.00091 0.96202 D52 0.12167 -0.00001 -0.00122 0.00000 -0.00121 0.12045 D53 -2.04387 -0.00001 -0.00062 -0.00000 -0.00061 -2.04448 D54 -0.96110 -0.00001 -0.00092 -0.00000 -0.00091 -0.96202 D55 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D56 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 0.12167 -0.00001 -0.00122 0.00000 -0.00121 0.12045 D59 2.04387 0.00001 0.00062 0.00000 0.00061 2.04448 D60 -2.04387 -0.00001 -0.00062 -0.00000 -0.00061 -2.04448 D61 -0.12167 0.00001 0.00122 -0.00000 0.00121 -0.12045 D62 -0.96110 -0.00001 -0.00092 -0.00000 -0.00091 -0.96202 D63 0.96110 0.00001 0.00092 0.00000 0.00091 0.96202 D64 -0.12167 0.00001 0.00122 -0.00000 0.00121 -0.12045 D65 -2.04387 -0.00001 -0.00062 -0.00000 -0.00061 -2.04448 D66 2.04387 0.00001 0.00062 0.00000 0.00061 2.04448 D67 0.12167 -0.00001 -0.00122 0.00000 -0.00121 0.12045 D68 0.96110 0.00001 0.00092 0.00000 0.00091 0.96202 D69 -0.96110 -0.00001 -0.00092 -0.00000 -0.00091 -0.96202 D70 -2.04387 -0.00001 -0.00062 -0.00000 -0.00061 -2.04448 D71 -0.12167 0.00001 0.00122 -0.00000 0.00121 -0.12045 D72 0.12167 -0.00001 -0.00122 0.00000 -0.00121 0.12045 D73 2.04387 0.00001 0.00062 0.00000 0.00061 2.04448 D74 -0.96110 -0.00001 -0.00092 -0.00000 -0.00091 -0.96202 D75 0.96110 0.00001 0.00092 0.00000 0.00091 0.96202 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004450 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-2.984680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527821 3.786556 0.000000 2 83 0 1.527821 3.786556 0.000000 3 83 0 4.043164 -0.570146 0.000000 4 83 0 2.515343 -3.216410 -0.000000 5 83 0 -2.515343 -3.216410 0.000000 6 83 0 -4.043164 -0.570146 0.000000 7 50 0 -0.000000 -0.000000 2.873812 8 50 0 -2.324707 1.342170 1.693629 9 50 0 2.324707 1.342170 1.693629 10 50 0 -0.000000 -2.684341 1.693629 11 50 0 -2.324707 1.342170 -1.693629 12 50 0 2.324707 1.342170 -1.693629 13 50 0 -0.000000 -2.684341 -1.693629 14 50 0 -0.000000 -0.000000 -2.873812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.055643 0.000000 3 Bi 7.072250 5.030685 0.000000 4 Bi 8.086328 7.072250 3.055643 0.000000 5 Bi 7.072250 8.086328 7.072250 5.030685 0.000000 6 Bi 5.030685 7.072250 8.086328 7.072250 3.055643 7 Sn 4.993099 4.993099 4.993099 4.993099 4.993099 8 Sn 3.078705 4.866762 6.861131 6.861131 4.866762 9 Sn 4.866762 3.078705 3.078705 4.866762 6.861131 10 Sn 6.861131 6.861131 4.866762 3.078705 3.078705 11 Sn 3.078705 4.866762 6.861131 6.861131 4.866762 12 Sn 4.866762 3.078705 3.078705 4.866762 6.861131 13 Sn 6.861131 6.861131 4.866762 3.078705 3.078705 14 Sn 4.993099 4.993099 4.993099 4.993099 4.993099 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.993099 0.000000 8 Sn 3.078705 2.932323 0.000000 9 Sn 6.861131 2.932323 4.649415 0.000000 10 Sn 4.866762 2.932323 4.649415 4.649415 0.000000 11 Sn 3.078705 5.297850 3.387259 5.752441 5.752441 12 Sn 6.861131 5.297850 5.752441 3.387259 5.752441 13 Sn 4.866762 5.297850 5.752441 5.752441 3.387259 14 Sn 4.993099 5.747625 5.297850 5.297850 5.297850 11 12 13 14 11 Sn 0.000000 12 Sn 4.649415 0.000000 13 Sn 4.649415 4.649415 0.000000 14 Sn 2.932323 2.932323 2.932323 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527821 3.786556 0.000000 2 83 0 1.527821 3.786556 0.000000 3 83 0 4.043164 -0.570146 0.000000 4 83 0 2.515343 -3.216410 -0.000000 5 83 0 -2.515343 -3.216410 0.000000 6 83 0 -4.043164 -0.570146 0.000000 7 50 0 0.000000 0.000000 2.873812 8 50 0 -2.324707 1.342170 1.693629 9 50 0 2.324707 1.342170 1.693629 10 50 0 -0.000000 -2.684341 1.693629 11 50 0 -2.324707 1.342170 -1.693629 12 50 0 2.324707 1.342170 -1.693629 13 50 0 0.000000 -2.684341 -1.693629 14 50 0 0.000000 0.000000 -2.873812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0297671 0.0297671 0.0194359 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5282.0554923439 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.48D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (A1') (E') (E') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A1") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (E") (E") (A2') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1") (E') (E') (A1') (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A2') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (A1') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (E") (E") (A1") (E') (E') (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (A2") (E") (E") (A2') (A1") (A1') (E") (E") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (E') (E') (A2") (A1") (A1') (A2') (E') (E') (E") (E") (E") (E") (E') (E') (A2") (A1") (A2') (A1') (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (A1") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A2') (E') (E') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. SCF Done: E(RMN15L) = -2993.20535843 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 3.8070 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 -0.000001519 0.000000184 0.000000000 2 83 0.000001519 0.000000184 -0.000000000 3 83 0.000000918 0.000001223 0.000000000 4 83 -0.000000600 -0.000001407 0.000000000 5 83 0.000000600 -0.000001407 -0.000000000 6 83 -0.000000918 0.000001223 -0.000000000 7 50 0.000000000 0.000000000 -0.000000090 8 50 0.000001421 -0.000000820 -0.000000402 9 50 -0.000001421 -0.000000820 -0.000000402 10 50 -0.000000000 0.000001640 -0.000000402 11 50 0.000001421 -0.000000820 0.000000402 12 50 -0.000001421 -0.000000820 0.000000402 13 50 -0.000000000 0.000001640 0.000000402 14 50 -0.000000000 -0.000000000 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001640 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001080 RMS 0.000000361 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -3.03D-07 DEPred=-2.98D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.90D-03 DXMaxT set to 7.14D-01 ITU= 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00921 0.01260 0.02658 0.02658 0.02688 Eigenvalues --- 0.03229 0.03277 0.03277 0.03660 0.03660 Eigenvalues --- 0.03923 0.03923 0.04130 0.04257 0.04257 Eigenvalues --- 0.04327 0.04537 0.04537 0.04627 0.04627 Eigenvalues --- 0.04653 0.04846 0.05288 0.05549 0.05549 Eigenvalues --- 0.05850 0.05850 0.06045 0.10299 0.10838 Eigenvalues --- 0.10838 0.13653 0.13653 0.16918 0.19279 Eigenvalues --- 0.19279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.12748412D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.96782 0.02938 0.00278 0.00002 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.60D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.77433 0.00000 -0.00001 0.00003 0.00002 5.77435 R2 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R3 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R4 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R5 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R6 5.77433 0.00000 -0.00001 0.00003 0.00002 5.77435 R7 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R8 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R9 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R10 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R11 5.77433 0.00000 -0.00001 0.00003 0.00002 5.77435 R12 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R13 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R14 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R15 5.81791 -0.00000 -0.00001 0.00001 -0.00001 5.81790 R16 5.54129 -0.00000 0.00001 -0.00001 -0.00001 5.54128 R17 5.54129 -0.00000 0.00001 -0.00001 -0.00001 5.54128 R18 5.54129 -0.00000 0.00001 -0.00001 -0.00001 5.54128 R19 6.40099 -0.00000 -0.00000 -0.00001 -0.00001 6.40098 R20 6.40099 -0.00000 -0.00000 -0.00001 -0.00001 6.40098 R21 6.40099 -0.00000 -0.00000 -0.00001 -0.00001 6.40098 R22 5.54129 -0.00000 0.00001 -0.00001 -0.00001 5.54128 R23 5.54129 -0.00000 0.00001 -0.00001 -0.00001 5.54128 R24 5.54129 -0.00000 0.00001 -0.00001 -0.00001 5.54128 A1 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A2 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A3 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A4 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A5 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A6 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A7 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A8 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A9 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A10 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A11 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A12 1.83262 -0.00000 -0.00000 -0.00001 -0.00001 1.83261 A13 1.83074 -0.00000 -0.00002 0.00000 -0.00002 1.83072 A14 1.83074 -0.00000 -0.00002 0.00000 -0.00002 1.83072 A15 1.83074 -0.00000 -0.00002 0.00000 -0.00002 1.83072 A16 1.91242 -0.00000 -0.00001 -0.00000 -0.00001 1.91242 A17 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A18 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A19 1.98501 0.00000 0.00002 -0.00000 0.00002 1.98503 A20 1.91242 -0.00000 -0.00001 -0.00000 -0.00001 1.91242 A21 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A22 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A23 1.98501 0.00000 0.00002 -0.00000 0.00002 1.98503 A24 1.91242 -0.00000 -0.00001 -0.00000 -0.00001 1.91242 A25 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A26 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A27 1.98501 0.00000 0.00002 -0.00000 0.00002 1.98503 A28 1.91242 -0.00000 -0.00001 -0.00000 -0.00001 1.91242 A29 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A30 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A31 1.98501 0.00000 0.00002 -0.00000 0.00002 1.98503 A32 1.91242 -0.00000 -0.00001 -0.00000 -0.00001 1.91242 A33 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A34 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A35 1.98501 0.00000 0.00002 -0.00000 0.00002 1.98503 A36 1.91242 -0.00000 -0.00001 -0.00000 -0.00001 1.91242 A37 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A38 1.96017 0.00000 0.00001 0.00001 0.00002 1.96019 A39 1.98501 0.00000 0.00002 -0.00000 0.00002 1.98503 A40 1.83074 -0.00000 -0.00002 0.00000 -0.00002 1.83072 A41 1.83074 -0.00000 -0.00002 0.00000 -0.00002 1.83072 A42 1.83074 -0.00000 -0.00002 0.00000 -0.00002 1.83072 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.21184 -0.00000 0.00000 -0.00000 -0.00000 1.21184 D3 -1.21184 0.00000 -0.00000 0.00000 0.00000 -1.21184 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -2.11534 -0.00000 -0.00000 -0.00001 -0.00001 -2.11535 D6 0.07589 0.00000 0.00002 0.00000 0.00002 0.07591 D7 2.11534 0.00000 0.00000 0.00001 0.00001 2.11535 D8 -0.07589 -0.00000 -0.00002 -0.00000 -0.00002 -0.07591 D9 2.11534 0.00000 0.00000 0.00001 0.00001 2.11535 D10 -0.07589 -0.00000 -0.00002 -0.00000 -0.00002 -0.07591 D11 -2.11534 -0.00000 -0.00000 -0.00001 -0.00001 -2.11535 D12 0.07589 0.00000 0.00002 0.00000 0.00002 0.07591 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 1.21184 -0.00000 0.00000 -0.00000 -0.00000 1.21184 D15 -1.21184 0.00000 -0.00000 0.00000 0.00000 -1.21184 D16 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D17 -2.11534 -0.00000 -0.00000 -0.00001 -0.00001 -2.11535 D18 0.07589 0.00000 0.00002 0.00000 0.00002 0.07591 D19 2.11534 0.00000 0.00000 0.00001 0.00001 2.11535 D20 -0.07589 -0.00000 -0.00002 -0.00000 -0.00002 -0.07591 D21 2.11534 0.00000 0.00000 0.00001 0.00001 2.11535 D22 -0.07589 -0.00000 -0.00002 -0.00000 -0.00002 -0.07591 D23 -2.11534 -0.00000 -0.00000 -0.00001 -0.00001 -2.11535 D24 0.07589 0.00000 0.00002 0.00000 0.00002 0.07591 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.21184 -0.00000 0.00000 -0.00000 -0.00000 1.21184 D27 -1.21184 0.00000 -0.00000 0.00000 0.00000 -1.21184 D28 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D29 -2.11534 -0.00000 -0.00000 -0.00001 -0.00001 -2.11535 D30 0.07589 0.00000 0.00002 0.00000 0.00002 0.07591 D31 2.11534 0.00000 0.00000 0.00001 0.00001 2.11535 D32 -0.07589 -0.00000 -0.00002 -0.00000 -0.00002 -0.07591 D33 2.11534 0.00000 0.00000 0.00001 0.00001 2.11535 D34 -0.07589 -0.00000 -0.00002 -0.00000 -0.00002 -0.07591 D35 -2.11534 -0.00000 -0.00000 -0.00001 -0.00001 -2.11535 D36 0.07589 0.00000 0.00002 0.00000 0.00002 0.07591 D37 -0.12045 -0.00000 -0.00003 -0.00000 -0.00003 -0.12048 D38 2.04448 -0.00000 -0.00001 0.00000 -0.00001 2.04447 D39 0.96202 -0.00000 -0.00002 0.00000 -0.00002 0.96200 D40 -2.04448 0.00000 0.00001 -0.00000 0.00001 -2.04447 D41 0.12045 0.00000 0.00003 0.00000 0.00003 0.12048 D42 -0.96202 0.00000 0.00002 -0.00000 0.00002 -0.96200 D43 0.12045 0.00000 0.00003 0.00000 0.00003 0.12048 D44 -2.04448 0.00000 0.00001 -0.00000 0.00001 -2.04447 D45 -0.96202 0.00000 0.00002 -0.00000 0.00002 -0.96200 D46 2.04448 -0.00000 -0.00001 0.00000 -0.00001 2.04447 D47 -0.12045 -0.00000 -0.00003 -0.00000 -0.00003 -0.12048 D48 0.96202 -0.00000 -0.00002 0.00000 -0.00002 0.96200 D49 2.04448 -0.00000 -0.00001 0.00000 -0.00001 2.04447 D50 -0.12045 -0.00000 -0.00003 -0.00000 -0.00003 -0.12048 D51 0.96202 -0.00000 -0.00002 0.00000 -0.00002 0.96200 D52 0.12045 0.00000 0.00003 0.00000 0.00003 0.12048 D53 -2.04448 0.00000 0.00001 -0.00000 0.00001 -2.04447 D54 -0.96202 0.00000 0.00002 -0.00000 0.00002 -0.96200 D55 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 0.12045 0.00000 0.00003 0.00000 0.00003 0.12048 D59 2.04448 -0.00000 -0.00001 0.00000 -0.00001 2.04447 D60 -2.04448 0.00000 0.00001 -0.00000 0.00001 -2.04447 D61 -0.12045 -0.00000 -0.00003 -0.00000 -0.00003 -0.12048 D62 -0.96202 0.00000 0.00002 -0.00000 0.00002 -0.96200 D63 0.96202 -0.00000 -0.00002 0.00000 -0.00002 0.96200 D64 -0.12045 -0.00000 -0.00003 -0.00000 -0.00003 -0.12048 D65 -2.04448 0.00000 0.00001 -0.00000 0.00001 -2.04447 D66 2.04448 -0.00000 -0.00001 0.00000 -0.00001 2.04447 D67 0.12045 0.00000 0.00003 0.00000 0.00003 0.12048 D68 0.96202 -0.00000 -0.00002 0.00000 -0.00002 0.96200 D69 -0.96202 0.00000 0.00002 -0.00000 0.00002 -0.96200 D70 -2.04448 0.00000 0.00001 -0.00000 0.00001 -2.04447 D71 -0.12045 -0.00000 -0.00003 -0.00000 -0.00003 -0.12048 D72 0.12045 0.00000 0.00003 0.00000 0.00003 0.12048 D73 2.04448 -0.00000 -0.00001 0.00000 -0.00001 2.04447 D74 -0.96202 0.00000 0.00002 -0.00000 0.00002 -0.96200 D75 0.96202 -0.00000 -0.00002 0.00000 -0.00002 0.96200 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.764442D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0556 -DE/DX = 0.0 ! ! R2 R(1,8) 3.0787 -DE/DX = 0.0 ! ! R3 R(1,11) 3.0787 -DE/DX = 0.0 ! ! R4 R(2,9) 3.0787 -DE/DX = 0.0 ! ! R5 R(2,12) 3.0787 -DE/DX = 0.0 ! ! R6 R(3,4) 3.0556 -DE/DX = 0.0 ! ! R7 R(3,9) 3.0787 -DE/DX = 0.0 ! ! R8 R(3,12) 3.0787 -DE/DX = 0.0 ! ! R9 R(4,10) 3.0787 -DE/DX = 0.0 ! ! R10 R(4,13) 3.0787 -DE/DX = 0.0 ! ! R11 R(5,6) 3.0556 -DE/DX = 0.0 ! ! R12 R(5,10) 3.0787 -DE/DX = 0.0 ! ! R13 R(5,13) 3.0787 -DE/DX = 0.0 ! ! R14 R(6,8) 3.0787 -DE/DX = 0.0 ! ! R15 R(6,11) 3.0787 -DE/DX = 0.0 ! ! R16 R(7,8) 2.9323 -DE/DX = 0.0 ! ! R17 R(7,9) 2.9323 -DE/DX = 0.0 ! ! R18 R(7,10) 2.9323 -DE/DX = 0.0 ! ! R19 R(8,11) 3.3873 -DE/DX = 0.0 ! ! R20 R(9,12) 3.3873 -DE/DX = 0.0 ! ! R21 R(10,13) 3.3873 -DE/DX = 0.0 ! ! R22 R(11,14) 2.9323 -DE/DX = 0.0 ! ! R23 R(12,14) 2.9323 -DE/DX = 0.0 ! ! R24 R(13,14) 2.9323 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.0011 -DE/DX = 0.0 ! ! A2 A(2,1,11) 105.0011 -DE/DX = 0.0 ! ! A3 A(1,2,9) 105.0011 -DE/DX = 0.0 ! ! A4 A(1,2,12) 105.0011 -DE/DX = 0.0 ! ! A5 A(4,3,9) 105.0011 -DE/DX = 0.0 ! ! A6 A(4,3,12) 105.0011 -DE/DX = 0.0 ! ! A7 A(3,4,10) 105.0011 -DE/DX = 0.0 ! ! A8 A(3,4,13) 105.0011 -DE/DX = 0.0 ! ! A9 A(6,5,10) 105.0011 -DE/DX = 0.0 ! ! A10 A(6,5,13) 105.0011 -DE/DX = 0.0 ! ! A11 A(5,6,8) 105.0011 -DE/DX = 0.0 ! ! A12 A(5,6,11) 105.0011 -DE/DX = 0.0 ! ! A13 A(8,7,9) 104.8934 -DE/DX = 0.0 ! ! A14 A(8,7,10) 104.8934 -DE/DX = 0.0 ! ! A15 A(9,7,10) 104.8934 -DE/DX = 0.0 ! ! A16 A(1,8,6) 109.5738 -DE/DX = 0.0 ! ! A17 A(1,8,7) 112.3097 -DE/DX = 0.0 ! ! A18 A(6,8,7) 112.3097 -DE/DX = 0.0 ! ! A19 A(7,8,11) 113.7329 -DE/DX = 0.0 ! ! A20 A(2,9,3) 109.5738 -DE/DX = 0.0 ! ! A21 A(2,9,7) 112.3097 -DE/DX = 0.0 ! ! A22 A(3,9,7) 112.3097 -DE/DX = 0.0 ! ! A23 A(7,9,12) 113.7329 -DE/DX = 0.0 ! ! A24 A(4,10,5) 109.5738 -DE/DX = 0.0 ! ! A25 A(4,10,7) 112.3097 -DE/DX = 0.0 ! ! A26 A(5,10,7) 112.3097 -DE/DX = 0.0 ! ! A27 A(7,10,13) 113.7329 -DE/DX = 0.0 ! ! A28 A(1,11,6) 109.5738 -DE/DX = 0.0 ! ! A29 A(1,11,14) 112.3097 -DE/DX = 0.0 ! ! A30 A(6,11,14) 112.3097 -DE/DX = 0.0 ! ! A31 A(8,11,14) 113.7329 -DE/DX = 0.0 ! ! A32 A(2,12,3) 109.5738 -DE/DX = 0.0 ! ! A33 A(2,12,14) 112.3097 -DE/DX = 0.0 ! ! A34 A(3,12,14) 112.3097 -DE/DX = 0.0 ! ! A35 A(9,12,14) 113.7329 -DE/DX = 0.0 ! ! A36 A(4,13,5) 109.5738 -DE/DX = 0.0 ! ! A37 A(4,13,14) 112.3097 -DE/DX = 0.0 ! ! A38 A(5,13,14) 112.3097 -DE/DX = 0.0 ! ! A39 A(10,13,14) 113.7329 -DE/DX = 0.0 ! ! A40 A(11,14,12) 104.8934 -DE/DX = 0.0 ! ! A41 A(11,14,13) 104.8934 -DE/DX = 0.0 ! ! A42 A(12,14,13) 104.8934 -DE/DX = 0.0 ! ! D1 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,12) 69.4335 -DE/DX = 0.0 ! ! D3 D(11,1,2,9) -69.4335 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -121.2002 -DE/DX = 0.0 ! ! D6 D(2,1,8,7) 4.3484 -DE/DX = 0.0 ! ! D7 D(2,1,11,6) 121.2002 -DE/DX = 0.0 ! ! D8 D(2,1,11,14) -4.3484 -DE/DX = 0.0 ! ! D9 D(1,2,9,3) 121.2002 -DE/DX = 0.0 ! ! D10 D(1,2,9,7) -4.3484 -DE/DX = 0.0 ! ! D11 D(1,2,12,3) -121.2002 -DE/DX = 0.0 ! ! D12 D(1,2,12,14) 4.3484 -DE/DX = 0.0 ! ! D13 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,13) 69.4335 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) -69.4335 -DE/DX = 0.0 ! ! D16 D(12,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,9,2) -121.2002 -DE/DX = 0.0 ! ! D18 D(4,3,9,7) 4.3484 -DE/DX = 0.0 ! ! D19 D(4,3,12,2) 121.2002 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) -4.3484 -DE/DX = 0.0 ! ! D21 D(3,4,10,5) 121.2002 -DE/DX = 0.0 ! ! D22 D(3,4,10,7) -4.3484 -DE/DX = 0.0 ! ! D23 D(3,4,13,5) -121.2002 -DE/DX = 0.0 ! ! D24 D(3,4,13,14) 4.3484 -DE/DX = 0.0 ! ! D25 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,11) 69.4335 -DE/DX = 0.0 ! ! D27 D(13,5,6,8) -69.4335 -DE/DX = 0.0 ! ! D28 D(13,5,6,11) 0.0 -DE/DX = 0.0 ! ! D29 D(6,5,10,4) -121.2002 -DE/DX = 0.0 ! ! D30 D(6,5,10,7) 4.3484 -DE/DX = 0.0 ! ! D31 D(6,5,13,4) 121.2002 -DE/DX = 0.0 ! ! D32 D(6,5,13,14) -4.3484 -DE/DX = 0.0 ! ! D33 D(5,6,8,1) 121.2002 -DE/DX = 0.0 ! ! D34 D(5,6,8,7) -4.3484 -DE/DX = 0.0 ! ! D35 D(5,6,11,1) -121.2002 -DE/DX = 0.0 ! ! D36 D(5,6,11,14) 4.3484 -DE/DX = 0.0 ! ! D37 D(9,7,8,1) -6.9014 -DE/DX = 0.0 ! ! D38 D(9,7,8,6) 117.1403 -DE/DX = 0.0 ! ! D39 D(9,7,8,11) 55.1195 -DE/DX = 0.0 ! ! D40 D(10,7,8,1) -117.1403 -DE/DX = 0.0 ! ! D41 D(10,7,8,6) 6.9014 -DE/DX = 0.0 ! ! D42 D(10,7,8,11) -55.1195 -DE/DX = 0.0 ! ! D43 D(8,7,9,2) 6.9014 -DE/DX = 0.0 ! ! D44 D(8,7,9,3) -117.1403 -DE/DX = 0.0 ! ! D45 D(8,7,9,12) -55.1195 -DE/DX = 0.0 ! ! D46 D(10,7,9,2) 117.1403 -DE/DX = 0.0 ! ! D47 D(10,7,9,3) -6.9014 -DE/DX = 0.0 ! ! D48 D(10,7,9,12) 55.1195 -DE/DX = 0.0 ! ! D49 D(8,7,10,4) 117.1403 -DE/DX = 0.0 ! ! D50 D(8,7,10,5) -6.9014 -DE/DX = 0.0 ! ! D51 D(8,7,10,13) 55.1195 -DE/DX = 0.0 ! ! D52 D(9,7,10,4) 6.9014 -DE/DX = 0.0 ! ! D53 D(9,7,10,5) -117.1403 -DE/DX = 0.0 ! ! D54 D(9,7,10,13) -55.1195 -DE/DX = 0.0 ! ! D55 D(7,8,11,14) 0.0 -DE/DX = 0.0 ! ! D56 D(7,9,12,14) 0.0 -DE/DX = 0.0 ! ! D57 D(7,10,13,14) 0.0 -DE/DX = 0.0 ! ! D58 D(1,11,14,12) 6.9014 -DE/DX = 0.0 ! ! D59 D(1,11,14,13) 117.1403 -DE/DX = 0.0 ! ! D60 D(6,11,14,12) -117.1403 -DE/DX = 0.0 ! ! D61 D(6,11,14,13) -6.9014 -DE/DX = 0.0 ! ! D62 D(8,11,14,12) -55.1195 -DE/DX = 0.0 ! ! D63 D(8,11,14,13) 55.1195 -DE/DX = 0.0 ! ! D64 D(2,12,14,11) -6.9014 -DE/DX = 0.0 ! ! D65 D(2,12,14,13) -117.1403 -DE/DX = 0.0 ! ! D66 D(3,12,14,11) 117.1403 -DE/DX = 0.0 ! ! D67 D(3,12,14,13) 6.9014 -DE/DX = 0.0 ! ! D68 D(9,12,14,11) 55.1195 -DE/DX = 0.0 ! ! D69 D(9,12,14,13) -55.1195 -DE/DX = 0.0 ! ! D70 D(4,13,14,11) -117.1403 -DE/DX = 0.0 ! ! D71 D(4,13,14,12) -6.9014 -DE/DX = 0.0 ! ! D72 D(5,13,14,11) 6.9014 -DE/DX = 0.0 ! ! D73 D(5,13,14,12) 117.1403 -DE/DX = 0.0 ! ! D74 D(10,13,14,11) -55.1195 -DE/DX = 0.0 ! ! D75 D(10,13,14,12) 55.1195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527821 3.786556 0.000000 2 83 0 1.527821 3.786556 0.000000 3 83 0 4.043164 -0.570146 0.000000 4 83 0 2.515343 -3.216410 -0.000000 5 83 0 -2.515343 -3.216410 0.000000 6 83 0 -4.043164 -0.570146 0.000000 7 50 0 -0.000000 -0.000000 2.873812 8 50 0 -2.324707 1.342170 1.693629 9 50 0 2.324707 1.342170 1.693629 10 50 0 -0.000000 -2.684341 1.693629 11 50 0 -2.324707 1.342170 -1.693629 12 50 0 2.324707 1.342170 -1.693629 13 50 0 -0.000000 -2.684341 -1.693629 14 50 0 -0.000000 -0.000000 -2.873812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.055643 0.000000 3 Bi 7.072250 5.030685 0.000000 4 Bi 8.086328 7.072250 3.055643 0.000000 5 Bi 7.072250 8.086328 7.072250 5.030685 0.000000 6 Bi 5.030685 7.072250 8.086328 7.072250 3.055643 7 Sn 4.993099 4.993099 4.993099 4.993099 4.993099 8 Sn 3.078705 4.866762 6.861131 6.861131 4.866762 9 Sn 4.866762 3.078705 3.078705 4.866762 6.861131 10 Sn 6.861131 6.861131 4.866762 3.078705 3.078705 11 Sn 3.078705 4.866762 6.861131 6.861131 4.866762 12 Sn 4.866762 3.078705 3.078705 4.866762 6.861131 13 Sn 6.861131 6.861131 4.866762 3.078705 3.078705 14 Sn 4.993099 4.993099 4.993099 4.993099 4.993099 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.993099 0.000000 8 Sn 3.078705 2.932323 0.000000 9 Sn 6.861131 2.932323 4.649415 0.000000 10 Sn 4.866762 2.932323 4.649415 4.649415 0.000000 11 Sn 3.078705 5.297850 3.387259 5.752441 5.752441 12 Sn 6.861131 5.297850 5.752441 3.387259 5.752441 13 Sn 4.866762 5.297850 5.752441 5.752441 3.387259 14 Sn 4.993099 5.747625 5.297850 5.297850 5.297850 11 12 13 14 11 Sn 0.000000 12 Sn 4.649415 0.000000 13 Sn 4.649415 4.649415 0.000000 14 Sn 2.932323 2.932323 2.932323 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527821 3.786556 0.000000 2 83 0 1.527821 3.786556 0.000000 3 83 0 4.043164 -0.570146 0.000000 4 83 0 2.515343 -3.216410 -0.000000 5 83 0 -2.515343 -3.216410 0.000000 6 83 0 -4.043164 -0.570146 0.000000 7 50 0 0.000000 0.000000 2.873812 8 50 0 -2.324707 1.342170 1.693629 9 50 0 2.324707 1.342170 1.693629 10 50 0 -0.000000 -2.684341 1.693629 11 50 0 -2.324707 1.342170 -1.693629 12 50 0 2.324707 1.342170 -1.693629 13 50 0 -0.000000 -2.684341 -1.693629 14 50 0 0.000000 0.000000 -2.873812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0297671 0.0297671 0.0194359 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (A1') (E') (E') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A1") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1') (E") (E") (A2') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1") (E') (E') (A1') (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A2') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (A1') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (E") (E") (A1") (E') (E') (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (A2") (E") (E") (A2') (A1") (A1') (E") (E") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (E') (E') (A2") (A1") (A1') (A2') (E') (E') (E") (E") (E") (E") (E') (E') (A2") (A1") (A2') (A1') (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A2') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -5.53905 -5.53905 -5.53905 -5.53905 -5.53905 Alpha occ. eigenvalues -- -5.53905 -4.67408 -4.67408 -4.67408 -4.67408 Alpha occ. eigenvalues -- -4.67407 -4.67407 -4.65903 -4.65903 -3.27917 Alpha occ. eigenvalues -- -3.27917 -3.27917 -3.27906 -3.27906 -3.27906 Alpha occ. eigenvalues -- -3.27806 -3.27806 -3.27806 -3.27805 -3.27805 Alpha occ. eigenvalues -- -3.27805 -3.27680 -3.27680 -3.27680 -3.27675 Alpha occ. eigenvalues -- -3.27675 -3.27675 -3.01207 -3.01207 -3.01207 Alpha occ. eigenvalues -- -3.01205 -3.01205 -3.01205 -3.01100 -3.01100 Alpha occ. eigenvalues -- -3.01100 -3.01100 -3.01100 -3.01100 -3.00883 Alpha occ. eigenvalues -- -3.00883 -3.00883 -3.00883 -3.00883 -3.00883 Alpha occ. eigenvalues -- -2.99624 -2.99624 -2.99624 -2.99624 -2.99420 Alpha occ. eigenvalues -- -2.99420 -0.63954 -0.63953 -0.63953 -0.63610 Alpha occ. eigenvalues -- -0.63610 -0.63605 -0.63593 -0.63593 -0.63590 Alpha occ. eigenvalues -- -0.63441 -0.63437 -0.63437 -0.63390 -0.63387 Alpha occ. eigenvalues -- -0.63387 -0.63349 -0.63348 -0.63348 -0.63295 Alpha occ. eigenvalues -- -0.63295 -0.63294 -0.63160 -0.63160 -0.63160 Alpha occ. eigenvalues -- -0.63151 -0.63151 -0.63151 -0.62981 -0.62980 Alpha occ. eigenvalues -- -0.62980 -0.57897 -0.57897 -0.57892 -0.57832 Alpha occ. eigenvalues -- -0.57832 -0.57814 -0.57787 -0.57787 -0.57758 Alpha occ. eigenvalues -- -0.57758 -0.57709 -0.57706 -0.57706 -0.57706 Alpha occ. eigenvalues -- -0.57669 -0.57663 -0.57663 -0.57630 -0.57593 Alpha occ. eigenvalues -- -0.57593 -0.57549 -0.57548 -0.57548 -0.57544 Alpha occ. eigenvalues -- -0.57544 -0.57521 -0.57518 -0.57518 -0.57510 Alpha occ. eigenvalues -- -0.57488 -0.56183 -0.56183 -0.56179 -0.56179 Alpha occ. eigenvalues -- -0.55999 -0.55999 -0.55992 -0.55992 -0.55983 Alpha occ. eigenvalues -- -0.55981 -0.18807 -0.18112 -0.18112 -0.14166 Alpha occ. eigenvalues -- -0.14166 -0.12951 -0.05979 -0.05442 -0.00774 Alpha occ. eigenvalues -- -0.00774 0.00389 0.00389 0.03561 0.06554 Alpha occ. eigenvalues -- 0.15501 0.15501 0.15721 0.16304 0.16304 Alpha occ. eigenvalues -- 0.16479 0.16479 0.17836 0.17836 0.19065 Alpha occ. eigenvalues -- 0.19638 0.20124 0.20541 0.20541 0.21674 Alpha occ. eigenvalues -- 0.22448 0.22502 0.22502 0.22613 Alpha virt. eigenvalues -- 0.27574 0.27574 0.28351 0.28351 0.28825 Alpha virt. eigenvalues -- 0.28825 0.29303 0.29625 0.29625 0.29810 Alpha virt. eigenvalues -- 0.31845 0.31845 0.32028 0.32876 0.33071 Alpha virt. eigenvalues -- 0.33071 0.33272 0.34813 0.37456 0.37739 Alpha virt. eigenvalues -- 0.37739 0.38943 0.39687 0.39687 0.39769 Alpha virt. eigenvalues -- 0.40049 0.40049 0.41083 0.41083 0.41149 Alpha virt. eigenvalues -- 0.41149 0.41728 0.41933 0.41933 0.42229 Alpha virt. eigenvalues -- 0.42461 0.42461 0.43213 0.43259 0.43310 Alpha virt. eigenvalues -- 0.43310 0.43650 0.43650 0.44386 0.44549 Alpha virt. eigenvalues -- 0.44549 0.45756 0.46941 0.47840 0.47840 Alpha virt. eigenvalues -- 0.47953 0.48135 0.48172 0.48172 0.48665 Alpha virt. eigenvalues -- 0.48665 0.49175 0.49175 0.49195 0.49685 Alpha virt. eigenvalues -- 0.49685 0.50321 0.50614 0.50614 0.51233 Alpha virt. eigenvalues -- 0.53533 0.53681 0.53681 0.54383 0.55241 Alpha virt. eigenvalues -- 0.55241 0.58053 0.58183 0.58183 0.58819 Alpha virt. eigenvalues -- 0.59819 0.60399 0.60399 0.61493 0.62301 Alpha virt. eigenvalues -- 0.62301 0.62730 0.62730 0.63257 0.63675 Alpha virt. eigenvalues -- 0.64338 0.65018 0.65018 0.65440 0.65440 Alpha virt. eigenvalues -- 0.66211 0.66211 0.66472 0.66472 0.67793 Alpha virt. eigenvalues -- 0.68099 0.68099 0.69678 0.70645 0.70645 Alpha virt. eigenvalues -- 0.71246 0.71781 0.72099 0.72179 0.72179 Alpha virt. eigenvalues -- 0.72214 0.72591 0.72591 0.73695 0.73695 Alpha virt. eigenvalues -- 0.75760 0.76853 0.76853 0.77948 0.77958 Alpha virt. eigenvalues -- 0.77958 0.78451 0.79269 0.79999 0.80195 Alpha virt. eigenvalues -- 0.80195 0.80196 0.80196 0.80214 0.81372 Alpha virt. eigenvalues -- 0.81372 0.81720 0.82202 0.82202 0.83382 Alpha virt. eigenvalues -- 0.83961 0.83961 0.84864 0.84864 0.84932 Alpha virt. eigenvalues -- 0.84932 0.84989 0.87731 0.88762 0.88762 Alpha virt. eigenvalues -- 0.89687 0.89687 0.91979 0.91979 0.92009 Alpha virt. eigenvalues -- 0.94367 0.94938 0.95301 0.95301 0.96273 Alpha virt. eigenvalues -- 0.96273 0.97778 0.97778 0.97967 0.98899 Alpha virt. eigenvalues -- 0.98899 0.99795 0.99908 1.01464 1.01638 Alpha virt. eigenvalues -- 1.01638 1.01863 1.01863 1.02076 1.02076 Alpha virt. eigenvalues -- 1.02144 1.02155 1.03985 1.03985 1.04280 Alpha virt. eigenvalues -- 1.05432 1.05432 1.05677 1.05788 1.05788 Alpha virt. eigenvalues -- 1.06052 1.06061 1.06061 1.06169 1.07191 Alpha virt. eigenvalues -- 1.07191 1.07621 1.07859 1.07964 1.09096 Alpha virt. eigenvalues -- 1.09883 1.09883 1.11380 1.11380 1.11922 Alpha virt. eigenvalues -- 1.11922 1.12873 1.14331 1.14411 1.14411 Alpha virt. eigenvalues -- 1.14763 1.14768 1.14768 1.15898 1.15898 Alpha virt. eigenvalues -- 1.17891 1.20571 1.20571 1.21462 1.21721 Alpha virt. eigenvalues -- 1.21789 1.21789 1.22729 1.23231 1.23231 Alpha virt. eigenvalues -- 1.23400 1.24204 1.24204 1.24329 1.24329 Alpha virt. eigenvalues -- 1.25506 1.25506 1.26390 1.26533 1.26553 Alpha virt. eigenvalues -- 1.27961 1.27961 1.28117 1.28117 1.28811 Alpha virt. eigenvalues -- 1.29391 1.29391 1.29562 1.29562 1.29777 Alpha virt. eigenvalues -- 1.29857 1.30445 1.31930 1.32458 1.32499 Alpha virt. eigenvalues -- 1.32499 1.33337 1.33337 1.33707 1.33707 Alpha virt. eigenvalues -- 1.33894 1.37549 1.37783 1.37783 1.37881 Alpha virt. eigenvalues -- 1.37881 1.38136 1.38367 1.38367 1.38511 Alpha virt. eigenvalues -- 1.39677 1.39677 1.40205 1.41853 1.41853 Alpha virt. eigenvalues -- 1.43541 1.43541 1.44968 1.45166 1.46352 Alpha virt. eigenvalues -- 1.46714 1.46714 1.47152 1.47152 1.49093 Alpha virt. eigenvalues -- 1.52215 1.53171 1.55649 1.55649 1.55949 Alpha virt. eigenvalues -- 1.55949 1.58161 1.58161 1.59319 1.59319 Alpha virt. eigenvalues -- 1.59770 1.60557 1.60557 1.60611 1.61831 Alpha virt. eigenvalues -- 1.61889 1.61889 1.62155 1.62169 1.62169 Alpha virt. eigenvalues -- 1.62906 1.62906 1.64123 1.64850 1.65393 Alpha virt. eigenvalues -- 1.66298 1.66298 1.66493 1.66493 1.67228 Alpha virt. eigenvalues -- 1.67228 1.67241 1.67241 1.67320 1.68691 Alpha virt. eigenvalues -- 1.69264 1.69430 1.69825 1.69880 1.69880 Alpha virt. eigenvalues -- 1.70145 1.70237 1.70237 1.70373 1.71237 Alpha virt. eigenvalues -- 1.71237 1.71581 1.73171 1.73171 1.73974 Alpha virt. eigenvalues -- 1.73974 1.74277 1.74277 1.75121 1.75121 Alpha virt. eigenvalues -- 1.75141 1.75221 1.76205 1.77353 1.77353 Alpha virt. eigenvalues -- 1.77980 1.77980 1.79038 1.79038 1.79127 Alpha virt. eigenvalues -- 1.81046 1.81046 1.81269 1.81390 1.81390 Alpha virt. eigenvalues -- 1.82172 1.82172 1.82547 1.84654 1.84654 Alpha virt. eigenvalues -- 1.85853 1.86742 1.87873 1.87873 1.88661 Alpha virt. eigenvalues -- 1.89429 1.89429 1.89565 1.89565 1.90734 Alpha virt. eigenvalues -- 1.91442 1.92736 1.93203 1.93203 1.96408 Alpha virt. eigenvalues -- 1.96408 1.97460 1.97460 1.97638 2.47336 Alpha virt. eigenvalues -- 2.47336 2.48080 2.48364 2.48364 2.50801 Alpha virt. eigenvalues -- 2.51915 2.51915 2.53172 2.53253 2.53685 Alpha virt. eigenvalues -- 2.54747 2.54747 2.55598 2.55598 2.55750 Alpha virt. eigenvalues -- 2.57404 2.57464 2.57464 2.58121 2.58121 Alpha virt. eigenvalues -- 2.58916 2.59062 2.59062 2.61583 2.62394 Alpha virt. eigenvalues -- 2.62394 2.67720 2.67720 2.68513 2.70120 Alpha virt. eigenvalues -- 2.70917 2.70917 2.71989 2.72392 2.72392 Alpha virt. eigenvalues -- 2.74279 2.74740 2.75005 2.75005 2.75324 Alpha virt. eigenvalues -- 2.75942 2.75942 2.77647 2.80403 2.80766 Alpha virt. eigenvalues -- 2.81146 2.81146 2.81274 2.81274 2.84954 Alpha virt. eigenvalues -- 2.84954 2.85775 2.85775 2.86430 2.86430 Alpha virt. eigenvalues -- 2.87611 2.87642 2.87752 2.87752 2.88201 Alpha virt. eigenvalues -- 2.88905 2.88905 2.89262 2.89690 2.91275 Alpha virt. eigenvalues -- 2.91275 2.94660 2.94660 2.94995 2.95888 Alpha virt. eigenvalues -- 2.95888 2.95888 2.97237 2.97237 2.97305 Alpha virt. eigenvalues -- 2.98987 3.00131 3.04602 3.05407 3.05407 Alpha virt. eigenvalues -- 3.07475 3.07475 3.07998 3.07998 3.09867 Alpha virt. eigenvalues -- 3.09867 3.10069 3.11113 3.11441 3.13951 Alpha virt. eigenvalues -- 3.14280 3.14280 3.16171 3.16171 3.17084 Alpha virt. eigenvalues -- 3.17084 3.20062 3.48133 3.54710 3.63525 Alpha virt. eigenvalues -- 3.63525 3.66340 3.66340 3.66388 3.66388 Alpha virt. eigenvalues -- 3.67047 3.68260 3.70925 3.74181 3.75168 Alpha virt. eigenvalues -- 3.75168 36.26839 36.26839 36.27112 36.27303 Alpha virt. eigenvalues -- 36.27508 36.27508 36.31756 36.32970 36.32970 Alpha virt. eigenvalues -- 36.34387 36.34387 36.37322 36.38125 36.40587 Alpha virt. eigenvalues -- 36.40587 36.51061 36.51061 36.52264 36.95828 Alpha virt. eigenvalues -- 37.03473 37.04115 37.04115 37.04336 37.12015 Alpha virt. eigenvalues -- 37.12015 37.13825 37.14102 37.14102 37.14711 Alpha virt. eigenvalues -- 37.14711 37.18903 37.20501 37.71212 37.73895 Alpha virt. eigenvalues -- 37.73895 37.75017 37.75664 37.75664 37.79654 Alpha virt. eigenvalues -- 37.79654 37.80645 37.84320 37.84320 37.85709 Alpha virt. eigenvalues -- 37.85709 37.86498 37.89500 37.89515 37.91765 Alpha virt. eigenvalues -- 37.92535 37.92535 37.96668 37.96668 38.05693 Alpha virt. eigenvalues -- 38.10180 38.10180 114.27313 114.30368 114.33025 Alpha virt. eigenvalues -- 114.33025 114.34478 114.34478 114.35998 114.37306 Alpha virt. eigenvalues -- 120.87525 120.87525 120.87641 120.90243 120.90402 Alpha virt. eigenvalues -- 120.90402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Bi 23.240079 0.223381 0.006108 0.001521 0.006108 -0.032111 2 Bi 0.223381 23.240079 -0.032111 0.006108 0.001521 0.006108 3 Bi 0.006108 -0.032111 23.240079 0.223381 0.006108 0.001521 4 Bi 0.001521 0.006108 0.223381 23.240079 -0.032111 0.006108 5 Bi 0.006108 0.001521 0.006108 -0.032111 23.240079 0.223381 6 Bi -0.032111 0.006108 0.001521 0.006108 0.223381 23.240079 7 Sn -0.051144 -0.051144 -0.051144 -0.051144 -0.051144 -0.051144 8 Sn 0.132149 -0.073936 0.005889 0.005889 -0.073936 0.132149 9 Sn -0.073936 0.132149 0.132149 -0.073936 0.005889 0.005889 10 Sn 0.005889 0.005889 -0.073936 0.132149 0.132149 -0.073936 11 Sn 0.132149 -0.073936 0.005889 0.005889 -0.073936 0.132149 12 Sn -0.073936 0.132149 0.132149 -0.073936 0.005889 0.005889 13 Sn 0.005889 0.005889 -0.073936 0.132149 0.132149 -0.073936 14 Sn -0.051144 -0.051144 -0.051144 -0.051144 -0.051144 -0.051144 7 8 9 10 11 12 1 Bi -0.051144 0.132149 -0.073936 0.005889 0.132149 -0.073936 2 Bi -0.051144 -0.073936 0.132149 0.005889 -0.073936 0.132149 3 Bi -0.051144 0.005889 0.132149 -0.073936 0.005889 0.132149 4 Bi -0.051144 0.005889 -0.073936 0.132149 0.005889 -0.073936 5 Bi -0.051144 -0.073936 0.005889 0.132149 -0.073936 0.005889 6 Bi -0.051144 0.132149 0.005889 -0.073936 0.132149 0.005889 7 Sn 21.732620 0.322020 0.322020 0.322020 -0.020035 -0.020035 8 Sn 0.322020 21.792754 -0.025355 -0.025355 -0.013106 -0.033904 9 Sn 0.322020 -0.025355 21.792754 -0.025355 -0.033904 -0.013106 10 Sn 0.322020 -0.025355 -0.025355 21.792754 -0.033904 -0.033904 11 Sn -0.020035 -0.013106 -0.033904 -0.033904 21.792754 -0.025355 12 Sn -0.020035 -0.033904 -0.013106 -0.033904 -0.025355 21.792754 13 Sn -0.020035 -0.033904 -0.033904 -0.013106 -0.025355 -0.025355 14 Sn -0.018664 -0.020035 -0.020035 -0.020035 0.322020 0.322020 13 14 1 Bi 0.005889 -0.051144 2 Bi 0.005889 -0.051144 3 Bi -0.073936 -0.051144 4 Bi 0.132149 -0.051144 5 Bi 0.132149 -0.051144 6 Bi -0.073936 -0.051144 7 Sn -0.020035 -0.018664 8 Sn -0.033904 -0.020035 9 Sn -0.033904 -0.020035 10 Sn -0.013106 -0.020035 11 Sn -0.025355 0.322020 12 Sn -0.025355 0.322020 13 Sn 21.792754 0.322020 14 Sn 0.322020 21.732620 Mulliken charges: 1 1 Bi -0.470999 2 Bi -0.470999 3 Bi -0.470999 4 Bi -0.470999 5 Bi -0.470999 6 Bi -0.470999 7 Sn -0.313046 8 Sn -0.091319 9 Sn -0.091319 10 Sn -0.091319 11 Sn -0.091319 12 Sn -0.091319 13 Sn -0.091319 14 Sn -0.313046 Sum of Mulliken charges = -4.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Bi -0.470999 2 Bi -0.470999 3 Bi -0.470999 4 Bi -0.470999 5 Bi -0.470999 6 Bi -0.470999 7 Sn -0.313046 8 Sn -0.091319 9 Sn -0.091319 10 Sn -0.091319 11 Sn -0.091319 12 Sn -0.091319 13 Sn -0.091319 14 Sn -0.313046 Electronic spatial extent (au): = 15556.0594 Charge= -4.0000 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= -605.2871 YY= -605.2871 ZZ= -529.1806 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3688 YY= -25.3688 ZZ= 50.7377 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -24.6316 ZZZ= 0.0000 XYY= 0.0000 XXY= 24.6316 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18266.3998 YYYY= -18266.3998 ZZZZ= -8368.8767 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6088.7999 XXZZ= -4074.9121 YYZZ= -4074.9121 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.282055492344D+03 E-N=-1.699457323344D+04 KE= 1.066350063334D+03 Symmetry A1 KE= 3.265018025575D+02 Symmetry A2 KE= 2.068434796280D+02 Symmetry B1 KE= 2.761889654688D+02 Symmetry B2 KE= 2.568158156801D+02 1\1\GINC-ROSTOV\FOpt\RMN15L\def2TZVPP\Bi6Sn8(4-)\NIKITA\17-Jan-2019\0\ \#MN15L/def2tzvpp opt freq=noraman\\propenyl dieniliy\\-4,1\Bi,-1.5278 213696,3.7865555734,0.\Bi,1.5278213696,3.7865555734,0.\Bi,4.0431641006 ,-0.5701458352,0.\Bi,2.515342731,-3.2164100722,0.\Bi,-2.515342731,-3.2 164100722,0.\Bi,-4.0431641006,-0.5701458352,0.\Sn,0.,-0.0000001114,2.8 738124024\Sn,-2.3247073515,1.3421703038,1.6936293269\Sn,2.3247073515,1 .3421703038,1.6936293269\Sn,0.,-2.6843409417,1.6936293269\Sn,-2.324707 3515,1.3421703038,-1.6936293269\Sn,2.3247073515,1.3421703038,-1.693629 3269\Sn,0.,-2.6843409417,-1.6936293269\Sn,0.,-0.0000001114,-2.87381240 24\\Version=EM64L-G16RevB.01\State=1-A1'\HF=-2993.2053584\RMSD=5.396e- 09\RMSF=8.615e-07\Dipole=0.,0.,0.\Quadrupole=-18.8611036,-18.8611036,3 7.7222072,0.,0.,0.\PG=D03H [C3(Sn1.Sn1),SGH(Bi6),3SGV(Sn2)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 4 hours 20 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 48 minutes 30.3 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 17 15:23:04 2019. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-72,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/Gau-5741.chk" ----------------- propenyl dieniliy ----------------- Charge = -4 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Bi,0,-1.5278213696,3.7865555734,0. Bi,0,1.5278213696,3.7865555734,0. Bi,0,4.0431641006,-0.5701458352,0. Bi,0,2.515342731,-3.2164100722,0. Bi,0,-2.515342731,-3.2164100722,0. Bi,0,-4.0431641006,-0.5701458352,0. Sn,0,0.,-0.0000001114,2.8738124024 Sn,0,-2.3247073515,1.3421703038,1.6936293269 Sn,0,2.3247073515,1.3421703038,1.6936293269 Sn,0,0.,-2.6843409417,1.6936293269 Sn,0,-2.3247073515,1.3421703038,-1.6936293269 Sn,0,2.3247073515,1.3421703038,-1.6936293269 Sn,0,0.,-2.6843409417,-1.6936293269 Sn,0,0.,-0.0000001114,-2.8738124024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0556 calculate D2E/DX2 analytically ! ! R2 R(1,8) 3.0787 calculate D2E/DX2 analytically ! ! R3 R(1,11) 3.0787 calculate D2E/DX2 analytically ! ! R4 R(2,9) 3.0787 calculate D2E/DX2 analytically ! ! R5 R(2,12) 3.0787 calculate D2E/DX2 analytically ! ! R6 R(3,4) 3.0556 calculate D2E/DX2 analytically ! ! R7 R(3,9) 3.0787 calculate D2E/DX2 analytically ! ! R8 R(3,12) 3.0787 calculate D2E/DX2 analytically ! ! R9 R(4,10) 3.0787 calculate D2E/DX2 analytically ! ! R10 R(4,13) 3.0787 calculate D2E/DX2 analytically ! ! R11 R(5,6) 3.0556 calculate D2E/DX2 analytically ! ! R12 R(5,10) 3.0787 calculate D2E/DX2 analytically ! ! R13 R(5,13) 3.0787 calculate D2E/DX2 analytically ! ! R14 R(6,8) 3.0787 calculate D2E/DX2 analytically ! ! R15 R(6,11) 3.0787 calculate D2E/DX2 analytically ! ! R16 R(7,8) 2.9323 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.9323 calculate D2E/DX2 analytically ! ! R18 R(7,10) 2.9323 calculate D2E/DX2 analytically ! ! R19 R(8,11) 3.3873 calculate D2E/DX2 analytically ! ! R20 R(9,12) 3.3873 calculate D2E/DX2 analytically ! ! R21 R(10,13) 3.3873 calculate D2E/DX2 analytically ! ! R22 R(11,14) 2.9323 calculate D2E/DX2 analytically ! ! R23 R(12,14) 2.9323 calculate D2E/DX2 analytically ! ! R24 R(13,14) 2.9323 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.0011 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 105.0011 calculate D2E/DX2 analytically ! ! A3 A(1,2,9) 105.0011 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 105.0011 calculate D2E/DX2 analytically ! ! A5 A(4,3,9) 105.0011 calculate D2E/DX2 analytically ! ! A6 A(4,3,12) 105.0011 calculate D2E/DX2 analytically ! ! A7 A(3,4,10) 105.0011 calculate D2E/DX2 analytically ! ! A8 A(3,4,13) 105.0011 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 105.0011 calculate D2E/DX2 analytically ! ! A10 A(6,5,13) 105.0011 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 105.0011 calculate D2E/DX2 analytically ! ! A12 A(5,6,11) 105.0011 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 104.8934 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 104.8934 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 104.8934 calculate D2E/DX2 analytically ! ! A16 A(1,8,6) 109.5738 calculate D2E/DX2 analytically ! ! A17 A(1,8,7) 112.3097 calculate D2E/DX2 analytically ! ! A18 A(6,8,7) 112.3097 calculate D2E/DX2 analytically ! ! A19 A(7,8,11) 113.7329 calculate D2E/DX2 analytically ! ! A20 A(2,9,3) 109.5738 calculate D2E/DX2 analytically ! ! A21 A(2,9,7) 112.3097 calculate D2E/DX2 analytically ! ! A22 A(3,9,7) 112.3097 calculate D2E/DX2 analytically ! ! A23 A(7,9,12) 113.7329 calculate D2E/DX2 analytically ! ! A24 A(4,10,5) 109.5738 calculate D2E/DX2 analytically ! ! A25 A(4,10,7) 112.3097 calculate D2E/DX2 analytically ! ! A26 A(5,10,7) 112.3097 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 113.7329 calculate D2E/DX2 analytically ! ! A28 A(1,11,6) 109.5738 calculate D2E/DX2 analytically ! ! A29 A(1,11,14) 112.3097 calculate D2E/DX2 analytically ! ! A30 A(6,11,14) 112.3097 calculate D2E/DX2 analytically ! ! A31 A(8,11,14) 113.7329 calculate D2E/DX2 analytically ! ! A32 A(2,12,3) 109.5738 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 112.3097 calculate D2E/DX2 analytically ! ! A34 A(3,12,14) 112.3097 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 113.7329 calculate D2E/DX2 analytically ! ! A36 A(4,13,5) 109.5738 calculate D2E/DX2 analytically ! ! A37 A(4,13,14) 112.3097 calculate D2E/DX2 analytically ! ! A38 A(5,13,14) 112.3097 calculate D2E/DX2 analytically ! ! A39 A(10,13,14) 113.7329 calculate D2E/DX2 analytically ! ! A40 A(11,14,12) 104.8934 calculate D2E/DX2 analytically ! ! A41 A(11,14,13) 104.8934 calculate D2E/DX2 analytically ! ! A42 A(12,14,13) 104.8934 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,12) 69.4335 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,9) -69.4335 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,6) -121.2002 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,7) 4.3484 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,6) 121.2002 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,14) -4.3484 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,3) 121.2002 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,7) -4.3484 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,3) -121.2002 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,14) 4.3484 calculate D2E/DX2 analytically ! ! D13 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,13) 69.4335 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,10) -69.4335 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,2) -121.2002 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,7) 4.3484 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,2) 121.2002 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) -4.3484 calculate D2E/DX2 analytically ! ! D21 D(3,4,10,5) 121.2002 calculate D2E/DX2 analytically ! ! D22 D(3,4,10,7) -4.3484 calculate D2E/DX2 analytically ! ! D23 D(3,4,13,5) -121.2002 calculate D2E/DX2 analytically ! ! D24 D(3,4,13,14) 4.3484 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,11) 69.4335 calculate D2E/DX2 analytically ! ! D27 D(13,5,6,8) -69.4335 calculate D2E/DX2 analytically ! ! D28 D(13,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,4) -121.2002 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,7) 4.3484 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,4) 121.2002 calculate D2E/DX2 analytically ! ! D32 D(6,5,13,14) -4.3484 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,1) 121.2002 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,7) -4.3484 calculate D2E/DX2 analytically ! ! D35 D(5,6,11,1) -121.2002 calculate D2E/DX2 analytically ! ! D36 D(5,6,11,14) 4.3484 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,1) -6.9014 calculate D2E/DX2 analytically ! ! D38 D(9,7,8,6) 117.1403 calculate D2E/DX2 analytically ! ! D39 D(9,7,8,11) 55.1195 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,1) -117.1403 calculate D2E/DX2 analytically ! ! D41 D(10,7,8,6) 6.9014 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,11) -55.1195 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,2) 6.9014 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,3) -117.1403 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,12) -55.1195 calculate D2E/DX2 analytically ! ! D46 D(10,7,9,2) 117.1403 calculate D2E/DX2 analytically ! ! D47 D(10,7,9,3) -6.9014 calculate D2E/DX2 analytically ! ! D48 D(10,7,9,12) 55.1195 calculate D2E/DX2 analytically ! ! D49 D(8,7,10,4) 117.1403 calculate D2E/DX2 analytically ! ! D50 D(8,7,10,5) -6.9014 calculate D2E/DX2 analytically ! ! D51 D(8,7,10,13) 55.1195 calculate D2E/DX2 analytically ! ! D52 D(9,7,10,4) 6.9014 calculate D2E/DX2 analytically ! ! D53 D(9,7,10,5) -117.1403 calculate D2E/DX2 analytically ! ! D54 D(9,7,10,13) -55.1195 calculate D2E/DX2 analytically ! ! D55 D(7,8,11,14) 0.0 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D57 D(7,10,13,14) 0.0 calculate D2E/DX2 analytically ! ! D58 D(1,11,14,12) 6.9014 calculate D2E/DX2 analytically ! ! D59 D(1,11,14,13) 117.1403 calculate D2E/DX2 analytically ! ! D60 D(6,11,14,12) -117.1403 calculate D2E/DX2 analytically ! ! D61 D(6,11,14,13) -6.9014 calculate D2E/DX2 analytically ! ! D62 D(8,11,14,12) -55.1195 calculate D2E/DX2 analytically ! ! D63 D(8,11,14,13) 55.1195 calculate D2E/DX2 analytically ! ! D64 D(2,12,14,11) -6.9014 calculate D2E/DX2 analytically ! ! D65 D(2,12,14,13) -117.1403 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,11) 117.1403 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,13) 6.9014 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,11) 55.1195 calculate D2E/DX2 analytically ! ! D69 D(9,12,14,13) -55.1195 calculate D2E/DX2 analytically ! ! D70 D(4,13,14,11) -117.1403 calculate D2E/DX2 analytically ! ! D71 D(4,13,14,12) -6.9014 calculate D2E/DX2 analytically ! ! D72 D(5,13,14,11) 6.9014 calculate D2E/DX2 analytically ! ! D73 D(5,13,14,12) 117.1403 calculate D2E/DX2 analytically ! ! D74 D(10,13,14,11) -55.1195 calculate D2E/DX2 analytically ! ! D75 D(10,13,14,12) 55.1195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527821 3.786556 -0.000000 2 83 0 1.527821 3.786556 0.000000 3 83 0 4.043164 -0.570146 -0.000000 4 83 0 2.515343 -3.216410 -0.000000 5 83 0 -2.515343 -3.216410 -0.000000 6 83 0 -4.043164 -0.570146 0.000000 7 50 0 -0.000000 -0.000000 2.873812 8 50 0 -2.324707 1.342170 1.693629 9 50 0 2.324707 1.342170 1.693629 10 50 0 -0.000000 -2.684341 1.693629 11 50 0 -2.324707 1.342170 -1.693629 12 50 0 2.324707 1.342170 -1.693629 13 50 0 -0.000000 -2.684341 -1.693629 14 50 0 -0.000000 -0.000000 -2.873812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Bi 0.000000 2 Bi 3.055643 0.000000 3 Bi 7.072250 5.030685 0.000000 4 Bi 8.086328 7.072250 3.055643 0.000000 5 Bi 7.072250 8.086328 7.072250 5.030685 0.000000 6 Bi 5.030685 7.072250 8.086328 7.072250 3.055643 7 Sn 4.993099 4.993099 4.993099 4.993099 4.993099 8 Sn 3.078705 4.866762 6.861131 6.861131 4.866762 9 Sn 4.866762 3.078705 3.078705 4.866762 6.861131 10 Sn 6.861131 6.861131 4.866762 3.078705 3.078705 11 Sn 3.078705 4.866762 6.861131 6.861131 4.866762 12 Sn 4.866762 3.078705 3.078705 4.866762 6.861131 13 Sn 6.861131 6.861131 4.866762 3.078705 3.078705 14 Sn 4.993099 4.993099 4.993099 4.993099 4.993099 6 7 8 9 10 6 Bi 0.000000 7 Sn 4.993099 0.000000 8 Sn 3.078705 2.932323 0.000000 9 Sn 6.861131 2.932323 4.649415 0.000000 10 Sn 4.866762 2.932323 4.649415 4.649415 0.000000 11 Sn 3.078705 5.297850 3.387259 5.752441 5.752441 12 Sn 6.861131 5.297850 5.752441 3.387259 5.752441 13 Sn 4.866762 5.297850 5.752441 5.752441 3.387259 14 Sn 4.993099 5.747625 5.297850 5.297850 5.297850 11 12 13 14 11 Sn 0.000000 12 Sn 4.649415 0.000000 13 Sn 4.649415 4.649415 0.000000 14 Sn 2.932323 2.932323 2.932323 0.000000 Stoichiometry Bi6Sn8(4-) Framework group D3H[C3(Sn.Sn),SGH(Bi6),3SGV(Sn2)] Deg. of freedom 5 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 83 0 -1.527821 3.786556 0.000000 2 83 0 1.527821 3.786556 0.000000 3 83 0 4.043164 -0.570146 0.000000 4 83 0 2.515343 -3.216410 -0.000000 5 83 0 -2.515343 -3.216410 0.000000 6 83 0 -4.043164 -0.570146 0.000000 7 50 0 0.000000 0.000000 2.873812 8 50 0 -2.324707 1.342170 1.693629 9 50 0 2.324707 1.342170 1.693629 10 50 0 -0.000000 -2.684341 1.693629 11 50 0 -2.324707 1.342170 -1.693629 12 50 0 2.324707 1.342170 -1.693629 13 50 0 0.000000 -2.684341 -1.693629 14 50 0 0.000000 0.000000 -2.873812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0297671 0.0297671 0.0194359 Standard basis: def2TZVPP (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A1 symmetry. There are 154 symmetry adapted cartesian basis functions of A2 symmetry. There are 217 symmetry adapted cartesian basis functions of B1 symmetry. There are 196 symmetry adapted cartesian basis functions of B2 symmetry. There are 215 symmetry adapted basis functions of A1 symmetry. There are 135 symmetry adapted basis functions of A2 symmetry. There are 183 symmetry adapted basis functions of B1 symmetry. There are 167 symmetry adapted basis functions of B2 symmetry. 700 basis functions, 1470 primitive gaussians, 826 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5282.0554923439 Hartrees. NAtoms= 14 NActive= 14 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 700 RedAO= T EigKep= 1.48D-03 NBF= 215 135 183 167 NBsUse= 700 1.00D-06 EigRej= -1.00D+00 NBFU= 215 135 183 167 Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Initial guess from the checkpoint file: "/scratch/Gau-5741.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 (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (A1') (E') (E') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A1") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1') (E") (E") (A2') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1") (E') (E') (A1') (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A2') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (A1') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (E") (E") (A1") (E') (E') (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (A2") (E") (E") (A2') (A1") (A1') (E") (E") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (E') (E') (A2") (A1") (A1') (A2') (E') (E') (E") (E") (E") (E") (E') (E') (A2") (A1") (A2') (A1') (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A2') (E') (E') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. SCF Done: E(RMN15L) = -2993.20535843 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 3.8070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 700 NBasis= 700 NAE= 159 NBE= 159 NFC= 0 NFV= 0 NROrb= 700 NOA= 159 NOB= 159 NVA= 541 NVB= 541 **** Warning!!: The smallest alpha delta epsilon is 0.49608865D-01 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1= 9 Len= 602 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.17D-13 8.33D-09 XBig12= 1.70D+04 6.41D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.17D-13 8.33D-09 XBig12= 2.83D+04 4.28D+01. 12 vectors produced by pass 2 Test12= 7.17D-13 8.33D-09 XBig12= 1.16D+04 1.79D+01. 12 vectors produced by pass 3 Test12= 7.17D-13 8.33D-09 XBig12= 5.16D+03 1.41D+01. 12 vectors produced by pass 4 Test12= 7.17D-13 8.33D-09 XBig12= 1.28D+03 4.83D+00. 12 vectors produced by pass 5 Test12= 7.17D-13 8.33D-09 XBig12= 1.38D+02 1.58D+00. 12 vectors produced by pass 6 Test12= 7.17D-13 8.33D-09 XBig12= 2.00D+01 6.95D-01. 12 vectors produced by pass 7 Test12= 7.17D-13 8.33D-09 XBig12= 2.08D+00 1.53D-01. 12 vectors produced by pass 8 Test12= 7.17D-13 8.33D-09 XBig12= 1.56D-01 4.24D-02. 12 vectors produced by pass 9 Test12= 7.17D-13 8.33D-09 XBig12= 9.58D-03 1.55D-02. 12 vectors produced by pass 10 Test12= 7.17D-13 8.33D-09 XBig12= 5.92D-04 2.20D-03. 12 vectors produced by pass 11 Test12= 7.17D-13 8.33D-09 XBig12= 3.72D-05 5.69D-04. 12 vectors produced by pass 12 Test12= 7.17D-13 8.33D-09 XBig12= 1.96D-06 1.34D-04. 7 vectors produced by pass 13 Test12= 7.17D-13 8.33D-09 XBig12= 8.46D-08 2.80D-05. 3 vectors produced by pass 14 Test12= 7.17D-13 8.33D-09 XBig12= 3.40D-09 6.68D-06. 3 vectors produced by pass 15 Test12= 7.17D-13 8.33D-09 XBig12= 1.20D-10 1.15D-06. 2 vectors produced by pass 16 Test12= 7.17D-13 8.33D-09 XBig12= 2.91D-12 1.79D-07. 2 vectors produced by pass 17 Test12= 7.17D-13 8.33D-09 XBig12= 8.69D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 173 with 12 vectors. Isotropic polarizability for W= 0.000000 1010.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (A1') (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A1") (A2') (E") (E") (A2") (A1') (E') (E') (A2") Virtual (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (E") (E") (A1") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1') (E") (E") (A2') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1") (E') (E') (A1') (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A2') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1") (A2") (A2') (A1') (A2") (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A2") (E') (E') (A2') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (A1') (A2") (E') (E') (A1") (E") (E") (A2') (E") (E") (A1") (E') (E') (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A1") (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (A2") (E") (E") (A2') (A1") (A1') (E") (E") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (E') (E') (A2") (A1") (A1') (A2') (E') (E') (E") (E") (E") (E") (E') (E') (A2") (A1") (A2') (A1') (E') (E') (E") (E") (E") (E") (A2") (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A2') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -5.53905 -5.53905 -5.53905 -5.53905 -5.53905 Alpha occ. eigenvalues -- -5.53905 -4.67408 -4.67408 -4.67408 -4.67408 Alpha occ. eigenvalues -- -4.67407 -4.67407 -4.65903 -4.65903 -3.27917 Alpha occ. eigenvalues -- -3.27917 -3.27917 -3.27906 -3.27906 -3.27906 Alpha occ. eigenvalues -- -3.27806 -3.27806 -3.27806 -3.27805 -3.27805 Alpha occ. eigenvalues -- -3.27805 -3.27680 -3.27680 -3.27680 -3.27675 Alpha occ. eigenvalues -- -3.27675 -3.27675 -3.01207 -3.01207 -3.01207 Alpha occ. eigenvalues -- -3.01205 -3.01205 -3.01205 -3.01100 -3.01100 Alpha occ. eigenvalues -- -3.01100 -3.01100 -3.01100 -3.01100 -3.00883 Alpha occ. eigenvalues -- -3.00883 -3.00883 -3.00883 -3.00883 -3.00883 Alpha occ. eigenvalues -- -2.99624 -2.99624 -2.99624 -2.99624 -2.99420 Alpha occ. eigenvalues -- -2.99420 -0.63954 -0.63953 -0.63953 -0.63610 Alpha occ. eigenvalues -- -0.63610 -0.63605 -0.63593 -0.63593 -0.63590 Alpha occ. eigenvalues -- -0.63441 -0.63437 -0.63437 -0.63390 -0.63388 Alpha occ. eigenvalues -- -0.63388 -0.63349 -0.63348 -0.63348 -0.63295 Alpha occ. eigenvalues -- -0.63295 -0.63294 -0.63160 -0.63160 -0.63160 Alpha occ. eigenvalues -- -0.63151 -0.63151 -0.63151 -0.62981 -0.62981 Alpha occ. eigenvalues -- -0.62981 -0.57897 -0.57897 -0.57892 -0.57832 Alpha occ. eigenvalues -- -0.57832 -0.57814 -0.57787 -0.57787 -0.57758 Alpha occ. eigenvalues -- -0.57758 -0.57709 -0.57706 -0.57706 -0.57706 Alpha occ. eigenvalues -- -0.57669 -0.57663 -0.57663 -0.57630 -0.57593 Alpha occ. eigenvalues -- -0.57593 -0.57549 -0.57548 -0.57548 -0.57544 Alpha occ. eigenvalues -- -0.57544 -0.57521 -0.57518 -0.57518 -0.57510 Alpha occ. eigenvalues -- -0.57488 -0.56183 -0.56183 -0.56179 -0.56179 Alpha occ. eigenvalues -- -0.55999 -0.55999 -0.55992 -0.55992 -0.55983 Alpha occ. eigenvalues -- -0.55981 -0.18808 -0.18112 -0.18112 -0.14166 Alpha occ. eigenvalues -- -0.14166 -0.12951 -0.05979 -0.05442 -0.00774 Alpha occ. eigenvalues -- -0.00774 0.00389 0.00389 0.03561 0.06554 Alpha occ. eigenvalues -- 0.15501 0.15501 0.15721 0.16304 0.16304 Alpha occ. eigenvalues -- 0.16479 0.16479 0.17836 0.17836 0.19065 Alpha occ. eigenvalues -- 0.19638 0.20124 0.20541 0.20541 0.21674 Alpha occ. eigenvalues -- 0.22448 0.22502 0.22502 0.22613 Alpha virt. eigenvalues -- 0.27574 0.27574 0.28351 0.28351 0.28825 Alpha virt. eigenvalues -- 0.28825 0.29303 0.29625 0.29625 0.29810 Alpha virt. eigenvalues -- 0.31845 0.31845 0.32028 0.32876 0.33071 Alpha virt. eigenvalues -- 0.33071 0.33272 0.34813 0.37456 0.37739 Alpha virt. eigenvalues -- 0.37739 0.38943 0.39687 0.39687 0.39769 Alpha virt. eigenvalues -- 0.40049 0.40049 0.41083 0.41083 0.41149 Alpha virt. eigenvalues -- 0.41149 0.41728 0.41933 0.41933 0.42229 Alpha virt. eigenvalues -- 0.42461 0.42461 0.43213 0.43259 0.43310 Alpha virt. eigenvalues -- 0.43310 0.43650 0.43650 0.44386 0.44549 Alpha virt. eigenvalues -- 0.44549 0.45756 0.46941 0.47840 0.47840 Alpha virt. eigenvalues -- 0.47953 0.48135 0.48172 0.48172 0.48665 Alpha virt. eigenvalues -- 0.48665 0.49175 0.49175 0.49195 0.49685 Alpha virt. eigenvalues -- 0.49685 0.50321 0.50614 0.50614 0.51233 Alpha virt. eigenvalues -- 0.53533 0.53681 0.53681 0.54383 0.55241 Alpha virt. eigenvalues -- 0.55241 0.58053 0.58183 0.58183 0.58819 Alpha virt. eigenvalues -- 0.59819 0.60399 0.60399 0.61493 0.62301 Alpha virt. eigenvalues -- 0.62301 0.62730 0.62730 0.63257 0.63675 Alpha virt. eigenvalues -- 0.64338 0.65018 0.65018 0.65440 0.65440 Alpha virt. eigenvalues -- 0.66211 0.66211 0.66472 0.66472 0.67793 Alpha virt. eigenvalues -- 0.68099 0.68099 0.69678 0.70645 0.70645 Alpha virt. eigenvalues -- 0.71246 0.71781 0.72099 0.72179 0.72179 Alpha virt. eigenvalues -- 0.72214 0.72591 0.72591 0.73695 0.73695 Alpha virt. eigenvalues -- 0.75760 0.76853 0.76853 0.77948 0.77958 Alpha virt. eigenvalues -- 0.77958 0.78451 0.79269 0.79999 0.80195 Alpha virt. eigenvalues -- 0.80195 0.80196 0.80196 0.80214 0.81372 Alpha virt. eigenvalues -- 0.81372 0.81720 0.82202 0.82202 0.83382 Alpha virt. eigenvalues -- 0.83961 0.83961 0.84864 0.84864 0.84932 Alpha virt. eigenvalues -- 0.84932 0.84989 0.87731 0.88762 0.88762 Alpha virt. eigenvalues -- 0.89687 0.89687 0.91979 0.91979 0.92009 Alpha virt. eigenvalues -- 0.94367 0.94938 0.95301 0.95301 0.96273 Alpha virt. eigenvalues -- 0.96273 0.97778 0.97778 0.97967 0.98899 Alpha virt. eigenvalues -- 0.98899 0.99795 0.99908 1.01464 1.01638 Alpha virt. eigenvalues -- 1.01638 1.01863 1.01863 1.02076 1.02076 Alpha virt. eigenvalues -- 1.02144 1.02155 1.03985 1.03985 1.04280 Alpha virt. eigenvalues -- 1.05432 1.05432 1.05677 1.05788 1.05788 Alpha virt. eigenvalues -- 1.06052 1.06061 1.06061 1.06169 1.07191 Alpha virt. eigenvalues -- 1.07191 1.07621 1.07859 1.07964 1.09096 Alpha virt. eigenvalues -- 1.09882 1.09882 1.11380 1.11380 1.11922 Alpha virt. eigenvalues -- 1.11922 1.12873 1.14331 1.14411 1.14411 Alpha virt. eigenvalues -- 1.14763 1.14768 1.14768 1.15898 1.15898 Alpha virt. eigenvalues -- 1.17891 1.20571 1.20571 1.21462 1.21721 Alpha virt. eigenvalues -- 1.21789 1.21789 1.22729 1.23231 1.23231 Alpha virt. eigenvalues -- 1.23400 1.24204 1.24204 1.24329 1.24329 Alpha virt. eigenvalues -- 1.25506 1.25506 1.26390 1.26533 1.26553 Alpha virt. eigenvalues -- 1.27961 1.27961 1.28117 1.28117 1.28811 Alpha virt. eigenvalues -- 1.29391 1.29391 1.29562 1.29562 1.29777 Alpha virt. eigenvalues -- 1.29857 1.30445 1.31930 1.32458 1.32499 Alpha virt. eigenvalues -- 1.32499 1.33337 1.33337 1.33707 1.33707 Alpha virt. eigenvalues -- 1.33894 1.37549 1.37783 1.37783 1.37881 Alpha virt. eigenvalues -- 1.37881 1.38136 1.38367 1.38367 1.38511 Alpha virt. eigenvalues -- 1.39677 1.39677 1.40205 1.41853 1.41853 Alpha virt. eigenvalues -- 1.43541 1.43541 1.44968 1.45166 1.46352 Alpha virt. eigenvalues -- 1.46714 1.46714 1.47152 1.47152 1.49093 Alpha virt. eigenvalues -- 1.52215 1.53171 1.55649 1.55649 1.55949 Alpha virt. eigenvalues -- 1.55949 1.58161 1.58161 1.59319 1.59319 Alpha virt. eigenvalues -- 1.59770 1.60557 1.60557 1.60611 1.61831 Alpha virt. eigenvalues -- 1.61889 1.61889 1.62155 1.62169 1.62169 Alpha virt. eigenvalues -- 1.62906 1.62906 1.64123 1.64850 1.65393 Alpha virt. eigenvalues -- 1.66298 1.66298 1.66493 1.66493 1.67228 Alpha virt. eigenvalues -- 1.67228 1.67241 1.67241 1.67320 1.68691 Alpha virt. eigenvalues -- 1.69264 1.69430 1.69825 1.69880 1.69880 Alpha virt. eigenvalues -- 1.70145 1.70237 1.70237 1.70373 1.71237 Alpha virt. eigenvalues -- 1.71237 1.71581 1.73171 1.73171 1.73974 Alpha virt. eigenvalues -- 1.73974 1.74277 1.74277 1.75121 1.75121 Alpha virt. eigenvalues -- 1.75141 1.75221 1.76205 1.77353 1.77353 Alpha virt. eigenvalues -- 1.77980 1.77980 1.79038 1.79038 1.79127 Alpha virt. eigenvalues -- 1.81046 1.81046 1.81269 1.81390 1.81390 Alpha virt. eigenvalues -- 1.82172 1.82172 1.82547 1.84654 1.84654 Alpha virt. eigenvalues -- 1.85853 1.86742 1.87873 1.87873 1.88661 Alpha virt. eigenvalues -- 1.89429 1.89429 1.89565 1.89565 1.90734 Alpha virt. eigenvalues -- 1.91442 1.92736 1.93203 1.93203 1.96408 Alpha virt. eigenvalues -- 1.96408 1.97460 1.97460 1.97638 2.47336 Alpha virt. eigenvalues -- 2.47336 2.48080 2.48364 2.48364 2.50801 Alpha virt. eigenvalues -- 2.51915 2.51915 2.53172 2.53253 2.53685 Alpha virt. eigenvalues -- 2.54747 2.54747 2.55598 2.55598 2.55750 Alpha virt. eigenvalues -- 2.57404 2.57464 2.57464 2.58121 2.58121 Alpha virt. eigenvalues -- 2.58916 2.59062 2.59062 2.61583 2.62394 Alpha virt. eigenvalues -- 2.62394 2.67720 2.67720 2.68513 2.70120 Alpha virt. eigenvalues -- 2.70917 2.70917 2.71989 2.72392 2.72392 Alpha virt. eigenvalues -- 2.74279 2.74740 2.75005 2.75005 2.75324 Alpha virt. eigenvalues -- 2.75942 2.75942 2.77647 2.80403 2.80766 Alpha virt. eigenvalues -- 2.81146 2.81146 2.81274 2.81274 2.84954 Alpha virt. eigenvalues -- 2.84954 2.85775 2.85775 2.86430 2.86430 Alpha virt. eigenvalues -- 2.87611 2.87642 2.87752 2.87752 2.88201 Alpha virt. eigenvalues -- 2.88905 2.88905 2.89262 2.89690 2.91275 Alpha virt. eigenvalues -- 2.91275 2.94660 2.94660 2.94995 2.95888 Alpha virt. eigenvalues -- 2.95888 2.95888 2.97237 2.97237 2.97305 Alpha virt. eigenvalues -- 2.98987 3.00131 3.04602 3.05407 3.05407 Alpha virt. eigenvalues -- 3.07475 3.07475 3.07998 3.07998 3.09867 Alpha virt. eigenvalues -- 3.09867 3.10069 3.11113 3.11441 3.13951 Alpha virt. eigenvalues -- 3.14280 3.14280 3.16171 3.16171 3.17084 Alpha virt. eigenvalues -- 3.17084 3.20062 3.48133 3.54710 3.63525 Alpha virt. eigenvalues -- 3.63525 3.66340 3.66340 3.66388 3.66388 Alpha virt. eigenvalues -- 3.67047 3.68260 3.70925 3.74181 3.75168 Alpha virt. eigenvalues -- 3.75168 36.26839 36.26839 36.27112 36.27303 Alpha virt. eigenvalues -- 36.27507 36.27507 36.31756 36.32970 36.32970 Alpha virt. eigenvalues -- 36.34387 36.34387 36.37322 36.38125 36.40587 Alpha virt. eigenvalues -- 36.40587 36.51061 36.51061 36.52264 36.95828 Alpha virt. eigenvalues -- 37.03473 37.04115 37.04115 37.04336 37.12015 Alpha virt. eigenvalues -- 37.12015 37.13825 37.14102 37.14102 37.14711 Alpha virt. eigenvalues -- 37.14711 37.18903 37.20501 37.71212 37.73895 Alpha virt. eigenvalues -- 37.73895 37.75017 37.75664 37.75664 37.79654 Alpha virt. eigenvalues -- 37.79654 37.80645 37.84320 37.84320 37.85709 Alpha virt. eigenvalues -- 37.85709 37.86498 37.89500 37.89515 37.91765 Alpha virt. eigenvalues -- 37.92535 37.92535 37.96668 37.96668 38.05693 Alpha virt. eigenvalues -- 38.10180 38.10180 114.27313 114.30368 114.33025 Alpha virt. eigenvalues -- 114.33025 114.34478 114.34478 114.35998 114.37306 Alpha virt. eigenvalues -- 120.87525 120.87525 120.87641 120.90243 120.90402 Alpha virt. eigenvalues -- 120.90402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Bi 23.240081 0.223380 0.006108 0.001521 0.006108 -0.032111 2 Bi 0.223380 23.240081 -0.032111 0.006108 0.001521 0.006108 3 Bi 0.006108 -0.032111 23.240081 0.223380 0.006108 0.001521 4 Bi 0.001521 0.006108 0.223380 23.240081 -0.032111 0.006108 5 Bi 0.006108 0.001521 0.006108 -0.032111 23.240081 0.223380 6 Bi -0.032111 0.006108 0.001521 0.006108 0.223380 23.240081 7 Sn -0.051144 -0.051144 -0.051144 -0.051144 -0.051144 -0.051144 8 Sn 0.132149 -0.073936 0.005889 0.005889 -0.073936 0.132149 9 Sn -0.073936 0.132149 0.132149 -0.073936 0.005889 0.005889 10 Sn 0.005889 0.005889 -0.073936 0.132149 0.132149 -0.073936 11 Sn 0.132149 -0.073936 0.005889 0.005889 -0.073936 0.132149 12 Sn -0.073936 0.132149 0.132149 -0.073936 0.005889 0.005889 13 Sn 0.005889 0.005889 -0.073936 0.132149 0.132149 -0.073936 14 Sn -0.051144 -0.051144 -0.051144 -0.051144 -0.051144 -0.051144 7 8 9 10 11 12 1 Bi -0.051144 0.132149 -0.073936 0.005889 0.132149 -0.073936 2 Bi -0.051144 -0.073936 0.132149 0.005889 -0.073936 0.132149 3 Bi -0.051144 0.005889 0.132149 -0.073936 0.005889 0.132149 4 Bi -0.051144 0.005889 -0.073936 0.132149 0.005889 -0.073936 5 Bi -0.051144 -0.073936 0.005889 0.132149 -0.073936 0.005889 6 Bi -0.051144 0.132149 0.005889 -0.073936 0.132149 0.005889 7 Sn 21.732618 0.322021 0.322021 0.322021 -0.020035 -0.020035 8 Sn 0.322021 21.792753 -0.025355 -0.025355 -0.013106 -0.033904 9 Sn 0.322021 -0.025355 21.792753 -0.025355 -0.033904 -0.013106 10 Sn 0.322021 -0.025355 -0.025355 21.792753 -0.033904 -0.033904 11 Sn -0.020035 -0.013106 -0.033904 -0.033904 21.792753 -0.025355 12 Sn -0.020035 -0.033904 -0.013106 -0.033904 -0.025355 21.792753 13 Sn -0.020035 -0.033904 -0.033904 -0.013106 -0.025355 -0.025355 14 Sn -0.018664 -0.020035 -0.020035 -0.020035 0.322021 0.322021 13 14 1 Bi 0.005889 -0.051144 2 Bi 0.005889 -0.051144 3 Bi -0.073936 -0.051144 4 Bi 0.132149 -0.051144 5 Bi 0.132149 -0.051144 6 Bi -0.073936 -0.051144 7 Sn -0.020035 -0.018664 8 Sn -0.033904 -0.020035 9 Sn -0.033904 -0.020035 10 Sn -0.013106 -0.020035 11 Sn -0.025355 0.322021 12 Sn -0.025355 0.322021 13 Sn 21.792753 0.322021 14 Sn 0.322021 21.732618 Mulliken charges: 1 1 Bi -0.471001 2 Bi -0.471001 3 Bi -0.471001 4 Bi -0.471001 5 Bi -0.471001 6 Bi -0.471001 7 Sn -0.313045 8 Sn -0.091318 9 Sn -0.091318 10 Sn -0.091318 11 Sn -0.091318 12 Sn -0.091318 13 Sn -0.091318 14 Sn -0.313045 Sum of Mulliken charges = -4.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Bi -0.471001 2 Bi -0.471001 3 Bi -0.471001 4 Bi -0.471001 5 Bi -0.471001 6 Bi -0.471001 7 Sn -0.313045 8 Sn -0.091318 9 Sn -0.091318 10 Sn -0.091318 11 Sn -0.091318 12 Sn -0.091318 13 Sn -0.091318 14 Sn -0.313045 APT charges: 1 1 Bi -0.418188 2 Bi -0.418188 3 Bi -0.418263 4 Bi -0.418317 5 Bi -0.418317 6 Bi -0.418263 7 Sn -0.434590 8 Sn -0.103499 9 Sn -0.103499 10 Sn -0.103469 11 Sn -0.103499 12 Sn -0.103499 13 Sn -0.103469 14 Sn -0.434590 Sum of APT charges = -3.99965 APT charges with hydrogens summed into heavy atoms: 1 1 Bi -0.418188 2 Bi -0.418188 3 Bi -0.418263 4 Bi -0.418317 5 Bi -0.418317 6 Bi -0.418263 7 Sn -0.434590 8 Sn -0.103499 9 Sn -0.103499 10 Sn -0.103469 11 Sn -0.103499 12 Sn -0.103499 13 Sn -0.103469 14 Sn -0.434590 Electronic spatial extent (au): = 15556.0593 Charge= -4.0000 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= -605.2872 YY= -605.2872 ZZ= -529.1802 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3690 YY= -25.3690 ZZ= 50.7380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -24.6318 ZZZ= 0.0000 XYY= 0.0000 XXY= 24.6318 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18266.4007 YYYY= -18266.4007 ZZZZ= -8368.8714 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6088.8002 XXZZ= -4074.9104 YYZZ= -4074.9104 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.282055492344D+03 E-N=-1.699457329767D+04 KE= 1.066350073801D+03 Symmetry A1 KE= 3.265018062316D+02 Symmetry A2 KE= 2.068434812512D+02 Symmetry B1 KE= 2.761889683087D+02 Symmetry B2 KE= 2.568158180095D+02 Exact polarizability:1110.110 0.0001110.141 -0.000 0.000 812.507 Approx polarizability:5749.670 -0.0005749.670 -0.000 -0.0003782.323 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 83013 LenC2= 21987 LenP2D= 51076. LDataN: DoStor=T MaxTD1=10 Len= 848 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Defaulting to unpruned grid for atomic number 83. Full mass-weighted force constant matrix: Low frequencies --- -0.0173 -0.0118 -0.0094 1.3379 1.7255 1.7272 Low frequencies --- 30.3791 30.3811 31.4270 Diagonal vibrational polarizability: 62.8901172 62.9148961 19.1575881 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 30.3791 30.3811 31.4269 Red. masses -- 147.5725 147.5862 171.4080 Frc consts -- 0.0802 0.0803 0.0997 IR Inten -- 1.1650 1.1636 0.0000 Atom AN X Y Z X Y Z X Y Z 1 83 -0.01 -0.01 0.00 0.28 0.17 0.00 0.00 0.00 -0.23 2 83 0.01 -0.01 -0.00 0.28 -0.17 0.00 0.00 -0.00 -0.23 3 83 0.00 0.28 -0.00 -0.01 0.18 -0.00 0.00 0.00 0.44 4 83 0.26 0.14 0.00 0.13 0.08 0.00 0.00 0.00 -0.21 5 83 -0.26 0.14 -0.00 0.13 -0.08 0.00 0.00 -0.00 -0.21 6 83 -0.00 0.28 0.00 -0.01 -0.18 -0.00 0.00 -0.00 0.44 7 50 -0.00 -0.36 -0.00 -0.36 -0.00 -0.00 -0.00 -0.09 -0.00 8 50 0.19 -0.01 0.04 -0.23 0.19 -0.08 0.11 0.17 0.14 9 50 -0.19 -0.01 0.04 -0.23 -0.19 0.08 -0.11 0.17 0.14 10 50 -0.00 -0.34 -0.09 0.11 -0.00 0.00 0.00 -0.02 -0.27 11 50 0.19 -0.01 -0.04 -0.23 0.19 0.08 -0.11 -0.17 0.14 12 50 -0.19 -0.01 -0.04 -0.23 -0.19 -0.08 0.11 -0.17 0.14 13 50 0.00 -0.34 0.09 0.11 0.00 0.00 0.00 0.02 -0.27 14 50 0.00 -0.36 0.00 -0.36 0.00 -0.00 -0.00 0.09 -0.00 4 5 6 ?A ?A ?A Frequencies -- 31.4282 34.4937 34.4992 Red. masses -- 171.4119 120.3126 120.3141 Frc consts -- 0.0998 0.0843 0.0844 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 83 0.00 0.00 0.38 0.00 -0.00 0.09 -0.00 -0.00 0.01 2 83 -0.00 0.00 -0.38 0.00 0.00 0.09 0.00 -0.00 -0.01 3 83 0.00 -0.00 0.01 -0.00 0.00 -0.06 0.00 0.00 0.08 4 83 -0.00 -0.00 0.39 -0.00 0.00 -0.04 0.00 0.00 0.08 5 83 0.00 -0.00 -0.39 -0.00 -0.00 -0.04 -0.00 0.00 -0.08 6 83 -0.00 -0.00 -0.01 -0.00 -0.00 -0.06 -0.00 0.00 -0.08 7 50 0.09 0.00 -0.00 -0.00 0.30 -0.00 0.30 -0.00 0.00 8 50 -0.05 -0.11 0.24 -0.19 0.11 0.13 0.33 -0.19 -0.23 9 50 -0.05 0.11 -0.24 0.19 0.11 0.13 0.33 0.19 0.23 10 50 -0.24 0.00 0.00 -0.00 0.44 -0.27 -0.00 -0.00 -0.00 11 50 0.05 0.11 0.24 0.19 -0.11 0.13 -0.33 0.19 -0.23 12 50 0.05 -0.11 -0.24 -0.19 -0.11 0.13 -0.33 -0.19 0.23 13 50 0.24 0.00 -0.00 -0.00 -0.44 -0.27 0.00 -0.00 0.00 14 50 -0.09 0.00 0.00 -0.00 -0.30 -0.00 -0.30 -0.00 -0.00 7 8 9 ?A ?A ?A Frequencies -- 34.6106 37.0356 39.5001 Red. masses -- 177.6866 137.1246 179.3342 Frc consts -- 0.1254 0.1108 0.1649 IR Inten -- 0.0000 0.0000 0.0335 Atom AN X Y Z X Y Z X Y Z 1 83 0.00 0.00 -0.33 -0.00 -0.19 -0.00 -0.01 -0.29 -0.00 2 83 -0.00 0.00 0.33 0.00 -0.19 0.00 0.01 -0.29 0.00 3 83 0.00 -0.00 -0.33 -0.16 0.10 -0.00 0.42 0.07 -0.00 4 83 0.00 -0.00 0.33 -0.16 0.09 0.00 0.10 0.26 -0.00 5 83 -0.00 -0.00 -0.33 0.16 0.09 -0.00 -0.10 0.26 0.00 6 83 -0.00 -0.00 0.33 0.16 0.10 0.00 -0.42 0.07 0.00 7 50 0.00 0.00 -0.00 -0.00 -0.00 0.54 -0.00 0.08 -0.00 8 50 0.12 0.21 -0.00 0.13 -0.07 0.12 -0.19 -0.16 0.03 9 50 0.12 -0.21 0.00 -0.13 -0.07 0.12 0.19 -0.16 0.03 10 50 -0.24 0.00 -0.00 -0.00 0.14 0.12 0.00 0.17 -0.06 11 50 -0.12 -0.21 -0.00 0.13 -0.07 -0.12 -0.19 -0.16 -0.03 12 50 -0.12 0.21 0.00 -0.13 -0.07 -0.12 0.19 -0.16 -0.03 13 50 0.24 0.00 0.00 0.00 0.14 -0.12 -0.00 0.17 0.06 14 50 -0.00 0.00 0.00 0.00 -0.00 -0.54 0.00 0.08 0.00 10 11 12 ?A ?A ?A Frequencies -- 39.5027 52.7822 54.9080 Red. masses -- 179.3163 117.9246 183.3144 Frc consts -- 0.1649 0.1936 0.3256 IR Inten -- 0.0333 0.5073 0.0000 Atom AN X Y Z X Y Z X Y Z 1 83 0.31 -0.21 -0.00 -0.00 0.00 0.01 -0.20 0.28 0.00 2 83 0.31 0.21 -0.00 -0.00 -0.00 0.01 -0.20 -0.28 0.00 3 83 -0.04 0.21 -0.00 0.00 -0.00 0.01 0.34 0.03 -0.00 4 83 -0.23 0.31 0.00 -0.00 0.00 0.01 -0.14 0.31 0.00 5 83 -0.23 -0.31 0.00 -0.00 -0.00 0.01 -0.14 -0.31 0.00 6 83 -0.04 -0.21 -0.00 0.00 0.00 0.01 0.34 -0.03 -0.00 7 50 0.08 -0.00 0.00 0.00 -0.00 0.46 0.00 -0.00 -0.00 8 50 0.06 -0.19 -0.05 0.23 -0.13 -0.16 0.11 0.19 0.00 9 50 0.06 0.19 0.05 -0.23 -0.13 -0.16 0.11 -0.19 0.00 10 50 -0.27 -0.00 0.00 0.00 0.26 -0.16 -0.22 -0.00 0.00 11 50 0.06 -0.19 0.05 -0.23 0.13 -0.16 0.11 0.19 0.00 12 50 0.06 0.19 -0.05 0.23 0.13 -0.16 0.11 -0.19 0.00 13 50 -0.27 0.00 0.00 0.00 -0.26 -0.16 -0.22 0.00 0.00 14 50 0.08 0.00 0.00 0.00 0.00 0.46 0.00 0.00 -0.00 13 14 15 ?A ?A ?A Frequencies -- 62.3547 62.3563 72.4567 Red. masses -- 150.4031 150.3881 141.3398 Frc consts -- 0.3445 0.3445 0.4372 IR Inten -- 0.0024 0.0025 1.4984 Atom AN X Y Z X Y Z X Y Z 1 83 -0.03 0.16 -0.00 -0.04 0.30 -0.00 -0.00 -0.00 -0.21 2 83 0.03 0.16 0.00 -0.04 -0.30 -0.00 -0.00 0.00 -0.21 3 83 0.17 -0.07 -0.00 -0.27 0.10 0.00 0.00 0.00 -0.21 4 83 -0.27 0.21 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.21 5 83 0.27 0.21 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.21 6 83 -0.17 -0.07 0.00 -0.27 -0.10 0.00 0.00 -0.00 -0.21 7 50 -0.00 -0.14 -0.00 0.14 -0.00 -0.00 -0.00 0.00 0.44 8 50 0.08 -0.08 -0.19 0.17 -0.08 -0.34 -0.09 0.05 0.22 9 50 -0.08 -0.08 -0.19 0.17 0.08 0.34 0.09 0.05 0.22 10 50 -0.00 -0.22 0.39 0.04 -0.00 0.00 -0.00 -0.11 0.22 11 50 0.08 -0.08 0.19 0.17 -0.08 0.34 0.09 -0.05 0.22 12 50 -0.08 -0.08 0.19 0.17 0.08 -0.34 -0.09 -0.05 0.22 13 50 0.00 -0.22 -0.39 0.04 0.00 0.00 -0.00 0.11 0.22 14 50 0.00 -0.14 0.00 0.14 0.00 -0.00 -0.00 -0.00 0.44 16 17 18 ?A ?A ?A Frequencies -- 74.7521 76.6403 76.6446 Red. masses -- 148.8687 145.2089 145.2113 Frc consts -- 0.4901 0.5025 0.5026 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 83 -0.03 0.24 -0.00 -0.00 0.00 0.28 0.00 0.00 -0.15 2 83 0.03 0.24 0.00 0.00 0.00 -0.28 0.00 -0.00 -0.15 3 83 0.22 -0.09 0.00 0.00 -0.00 -0.27 -0.00 -0.00 -0.17 4 83 0.19 -0.15 0.00 0.00 -0.00 0.01 -0.00 0.00 0.32 5 83 -0.19 -0.15 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.32 6 83 -0.22 -0.09 -0.00 -0.00 -0.00 0.27 -0.00 0.00 -0.17 7 50 0.00 0.00 0.42 -0.36 0.00 0.00 0.00 -0.36 0.00 8 50 0.14 -0.08 -0.16 -0.02 0.00 -0.33 0.00 -0.01 0.19 9 50 -0.14 -0.08 -0.16 -0.02 -0.00 0.33 -0.00 -0.01 0.19 10 50 0.00 0.16 -0.16 -0.01 0.00 -0.00 0.00 -0.02 -0.38 11 50 0.14 -0.08 0.16 0.02 -0.00 -0.33 -0.00 0.01 0.19 12 50 -0.14 -0.08 0.16 0.02 0.00 0.33 0.00 0.01 0.19 13 50 -0.00 0.16 0.16 0.01 0.00 0.00 0.00 0.02 -0.38 14 50 -0.00 0.00 -0.42 0.36 0.00 -0.00 0.00 0.36 0.00 19 20 21 ?A ?A ?A Frequencies -- 89.1064 90.7769 90.7784 Red. masses -- 134.1689 197.9329 197.9641 Frc consts -- 0.6277 0.9610 0.9612 IR Inten -- 0.0000 0.0033 0.0035 Atom AN X Y Z X Y Z X Y Z 1 83 0.14 -0.10 0.00 0.01 0.10 0.00 0.53 0.07 0.00 2 83 -0.14 -0.10 -0.00 0.01 -0.10 0.00 -0.53 0.07 -0.00 3 83 -0.16 -0.08 -0.00 0.14 0.45 -0.00 0.17 0.20 0.00 4 83 -0.01 0.17 0.00 -0.24 -0.39 0.00 -0.24 -0.17 0.00 5 83 0.01 0.17 -0.00 -0.24 0.39 0.00 0.24 -0.17 -0.00 6 83 0.16 -0.08 0.00 0.14 -0.45 -0.00 -0.17 0.20 -0.00 7 50 -0.00 -0.00 -0.22 0.17 0.00 0.00 0.00 -0.17 0.00 8 50 0.22 -0.13 -0.24 -0.01 0.01 0.13 -0.01 -0.01 0.07 9 50 -0.22 -0.13 -0.24 -0.01 -0.01 -0.13 0.01 -0.01 0.07 10 50 0.00 0.25 -0.24 0.02 0.00 -0.00 0.00 0.02 -0.15 11 50 0.22 -0.13 0.24 -0.01 0.01 -0.13 -0.01 -0.01 -0.07 12 50 -0.22 -0.13 0.24 -0.01 -0.01 0.13 0.01 -0.01 -0.07 13 50 -0.00 0.25 0.24 0.02 -0.00 -0.00 -0.00 0.02 0.15 14 50 0.00 -0.00 0.22 0.17 -0.00 0.00 -0.00 -0.17 -0.00 22 23 24 ?A ?A ?A Frequencies -- 94.2044 94.2512 94.2531 Red. masses -- 130.9053 127.5588 127.5579 Frc consts -- 0.6845 0.6676 0.6677 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 83 -0.00 0.00 -0.16 -0.00 0.00 0.10 -0.00 -0.00 0.16 2 83 0.00 0.00 0.16 0.00 0.00 -0.10 -0.00 0.00 0.16 3 83 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 -0.00 -0.16 4 83 -0.00 -0.00 0.15 -0.00 -0.00 0.19 0.00 -0.00 0.00 5 83 0.00 -0.00 -0.15 0.00 -0.00 -0.19 0.00 0.00 0.00 6 83 -0.00 0.00 0.16 -0.00 0.00 -0.09 0.00 0.00 -0.16 7 50 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 8 50 -0.19 -0.33 0.00 0.08 0.26 -0.00 0.26 0.39 0.00 9 50 -0.19 0.33 -0.00 0.09 -0.26 0.00 -0.26 0.39 0.00 10 50 0.37 -0.00 -0.00 0.55 -0.00 -0.00 -0.00 -0.06 -0.01 11 50 0.19 0.33 0.00 -0.09 -0.26 -0.00 -0.26 -0.39 0.00 12 50 0.19 -0.33 -0.00 -0.08 0.26 0.00 0.26 -0.39 0.00 13 50 -0.37 -0.00 0.00 -0.55 -0.00 0.00 -0.00 0.06 -0.01 14 50 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 25 26 27 ?A ?A ?A Frequencies -- 97.0863 97.0965 97.3208 Red. masses -- 140.2413 140.2279 186.9104 Frc consts -- 0.7788 0.7789 1.0430 IR Inten -- 7.0550 7.0470 0.0021 Atom AN X Y Z X Y Z X Y Z 1 83 0.05 0.17 0.00 0.16 -0.16 0.00 -0.34 -0.10 -0.00 2 83 0.05 -0.17 0.00 -0.16 -0.16 -0.00 0.34 -0.10 0.00 3 83 -0.25 0.01 -0.00 0.00 0.13 0.00 0.09 0.35 -0.00 4 83 0.03 0.17 -0.00 0.18 -0.14 0.00 -0.25 -0.25 -0.00 5 83 0.03 -0.17 -0.00 -0.18 -0.14 -0.00 0.25 -0.25 0.00 6 83 -0.25 -0.01 -0.00 -0.00 0.13 -0.00 -0.09 0.35 0.00 7 50 0.35 0.00 -0.00 -0.00 0.35 0.00 -0.00 0.01 -0.15 8 50 -0.06 0.08 0.34 0.08 0.04 -0.19 0.08 -0.04 -0.16 9 50 -0.06 -0.08 -0.34 -0.08 0.04 -0.19 -0.08 -0.04 -0.16 10 50 0.09 -0.00 0.00 0.00 -0.11 0.39 -0.00 0.09 -0.15 11 50 -0.06 0.08 -0.34 0.08 0.04 0.19 0.08 -0.04 0.16 12 50 -0.06 -0.08 0.34 -0.08 0.04 0.19 -0.08 -0.04 0.16 13 50 0.09 0.00 0.00 -0.00 -0.11 -0.39 0.00 0.09 0.15 14 50 0.35 -0.00 -0.00 0.00 0.35 -0.00 0.00 0.01 0.15 28 29 30 ?A ?A ?A Frequencies -- 117.2987 117.3012 119.6069 Red. masses -- 138.4825 138.4802 141.1030 Frc consts -- 1.1226 1.1226 1.1893 IR Inten -- 0.2049 0.2042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 83 -0.06 -0.19 -0.00 -0.02 -0.19 -0.00 0.06 0.20 0.00 2 83 -0.06 0.19 -0.00 0.02 -0.19 0.00 0.06 -0.20 0.00 3 83 -0.07 0.02 -0.00 0.19 -0.18 0.00 0.14 -0.15 0.00 4 83 -0.25 0.09 -0.00 -0.08 -0.00 0.00 -0.20 0.04 -0.00 5 83 -0.25 -0.09 -0.00 0.08 -0.00 -0.00 -0.20 -0.04 -0.00 6 83 -0.07 -0.02 -0.00 -0.19 -0.18 -0.00 0.14 0.15 0.00 7 50 -0.02 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 50 0.10 0.23 -0.08 0.23 0.36 0.04 -0.18 -0.31 -0.00 9 50 0.10 -0.23 0.08 -0.23 0.36 0.04 -0.18 0.31 -0.00 10 50 0.50 0.00 0.00 0.00 -0.04 -0.09 0.35 -0.00 0.00 11 50 0.10 0.23 0.08 0.23 0.36 -0.04 -0.18 -0.31 -0.00 12 50 0.10 -0.23 -0.08 -0.23 0.36 -0.04 -0.18 0.31 -0.00 13 50 0.50 -0.00 0.00 -0.00 -0.04 0.09 0.35 0.00 0.00 14 50 -0.02 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 31 32 33 ?A ?A ?A Frequencies -- 125.5441 128.9174 138.6254 Red. masses -- 120.4405 121.9167 118.7768 Frc consts -- 1.1184 1.1938 1.3448 IR Inten -- 3.8520 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 83 0.00 0.00 -0.07 -0.03 0.08 -0.00 -0.00 -0.00 -0.03 2 83 0.00 -0.00 -0.07 0.03 0.08 0.00 -0.00 0.00 -0.03 3 83 0.00 -0.00 -0.07 0.09 -0.01 -0.00 -0.00 -0.00 -0.03 4 83 0.00 -0.00 -0.07 0.05 -0.07 -0.00 -0.00 0.00 0.06 5 83 0.00 0.00 -0.07 -0.05 -0.07 0.00 -0.00 -0.00 0.06 6 83 0.00 0.00 -0.07 -0.09 -0.01 0.00 -0.00 0.00 -0.03 7 50 -0.00 0.00 -0.28 -0.00 0.00 -0.24 0.00 0.49 0.00 8 50 0.26 -0.15 0.21 0.23 -0.13 0.27 0.13 -0.13 0.11 9 50 -0.26 -0.15 0.21 -0.23 -0.13 0.27 -0.13 -0.13 0.11 10 50 -0.00 0.30 0.21 -0.00 0.26 0.27 0.00 -0.35 -0.21 11 50 -0.26 0.15 0.21 0.23 -0.13 -0.27 -0.13 0.13 0.11 12 50 0.26 0.15 0.21 -0.23 -0.13 -0.27 0.13 0.13 0.11 13 50 -0.00 -0.30 0.21 0.00 0.26 -0.27 0.00 0.35 -0.21 14 50 -0.00 -0.00 -0.28 0.00 0.00 0.24 0.00 -0.49 0.00 34 35 36 ?A ?A ?A Frequencies -- 138.6254 142.5811 142.5813 Red. masses -- 118.7774 120.6384 120.6380 Frc consts -- 1.3448 1.4450 1.4450 IR Inten -- 0.0000 5.9061 5.9047 Atom AN X Y Z X Y Z X Y Z 1 83 -0.00 0.00 0.05 0.01 -0.08 0.00 -0.00 0.06 -0.00 2 83 0.00 0.00 -0.05 0.01 0.08 0.00 0.00 0.06 0.00 3 83 0.00 -0.00 -0.05 0.08 -0.04 0.00 0.04 -0.02 0.00 4 83 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.08 0.05 0.00 5 83 0.00 0.00 -0.00 0.01 0.00 -0.00 0.08 0.05 -0.00 6 83 -0.00 -0.00 0.05 0.08 0.04 0.00 -0.04 -0.02 -0.00 7 50 0.49 0.00 -0.00 0.45 -0.00 -0.00 -0.00 0.45 -0.00 8 50 -0.27 0.13 -0.18 -0.28 0.12 -0.21 0.12 -0.14 0.12 9 50 -0.27 -0.13 0.18 -0.28 -0.12 0.21 -0.12 -0.14 0.12 10 50 -0.05 -0.00 0.00 -0.07 0.00 0.00 0.00 -0.35 -0.25 11 50 0.27 -0.13 -0.18 -0.28 0.12 0.21 0.12 -0.14 -0.12 12 50 0.27 0.13 0.18 -0.28 -0.12 -0.21 -0.12 -0.14 -0.12 13 50 0.05 -0.00 -0.00 -0.07 -0.00 0.00 -0.00 -0.35 0.25 14 50 -0.49 0.00 0.00 0.45 0.00 -0.00 0.00 0.45 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 83 and mass 208.98040 Atom 2 has atomic number 83 and mass 208.98040 Atom 3 has atomic number 83 and mass 208.98040 Atom 4 has atomic number 83 and mass 208.98040 Atom 5 has atomic number 83 and mass 208.98040 Atom 6 has atomic number 83 and mass 208.98040 Atom 7 has atomic number 50 and mass 117.90180 Atom 8 has atomic number 50 and mass 117.90180 Atom 9 has atomic number 50 and mass 117.90180 Atom 10 has atomic number 50 and mass 117.90180 Atom 11 has atomic number 50 and mass 117.90180 Atom 12 has atomic number 50 and mass 117.90180 Atom 13 has atomic number 50 and mass 117.90180 Atom 14 has atomic number 50 and mass 117.90180 Molecular mass: 2197.09680 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X -0.48482 0.87462 0.00000 Y 0.87462 0.48482 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00143 0.00143 0.00093 Rotational constants (GHZ): 0.02977 0.02977 0.01944 Zero-point vibrational energy 17298.6 (Joules/Mol) 4.13448 (Kcal/Mol) Warning -- explicit consideration of 36 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.71 43.71 45.22 45.22 49.63 (Kelvin) 49.64 49.80 53.29 56.83 56.84 75.94 79.00 89.71 89.72 104.25 107.55 110.27 110.27 128.20 130.61 130.61 135.54 135.61 135.61 139.69 139.70 140.02 168.77 168.77 172.09 180.63 185.48 199.45 199.45 205.14 205.14 Zero-point correction= 0.006589 (Hartree/Particle) Thermal correction to Energy= 0.037335 Thermal correction to Enthalpy= 0.038279 Thermal correction to Gibbs Free Energy= -0.073405 Sum of electronic and zero-point Energies= -2993.198770 Sum of electronic and thermal Energies= -2993.168023 Sum of electronic and thermal Enthalpies= -2993.167079 Sum of electronic and thermal Free Energies= -2993.278764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.428 76.434 235.060 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 48.928 Rotational 0.889 2.981 37.492 Vibrational 21.651 70.472 148.640 Vibration 1 0.594 1.984 5.805 Vibration 2 0.594 1.984 5.804 Vibration 3 0.594 1.983 5.737 Vibration 4 0.594 1.983 5.737 Vibration 5 0.594 1.983 5.553 Vibration 6 0.594 1.983 5.552 Vibration 7 0.594 1.983 5.546 Vibration 8 0.594 1.982 5.412 Vibration 9 0.594 1.981 5.284 Vibration 10 0.594 1.981 5.284 Vibration 11 0.596 1.976 4.710 Vibration 12 0.596 1.976 4.632 Vibration 13 0.597 1.972 4.381 Vibration 14 0.597 1.972 4.381 Vibration 15 0.599 1.967 4.085 Vibration 16 0.599 1.966 4.024 Vibration 17 0.599 1.965 3.975 Vibration 18 0.599 1.965 3.975 Vibration 19 0.602 1.957 3.680 Vibration 20 0.602 1.956 3.643 Vibration 21 0.602 1.956 3.643 Vibration 22 0.603 1.953 3.571 Vibration 23 0.603 1.953 3.570 Vibration 24 0.603 1.953 3.570 Vibration 25 0.603 1.951 3.512 Vibration 26 0.603 1.951 3.512 Vibration 27 0.603 1.951 3.507 Vibration 28 0.608 1.935 3.144 Vibration 29 0.608 1.935 3.144 Vibration 30 0.609 1.933 3.107 Vibration 31 0.610 1.928 3.013 Vibration 32 0.611 1.924 2.962 Vibration 33 0.614 1.915 2.823 Vibration 34 0.614 1.915 2.823 Vibration 35 0.616 1.911 2.769 Vibration 36 0.616 1.911 2.769 Q Log10(Q) Ln(Q) Total Bot 0.580910D+34 33.764109 77.744735 Total V=0 0.623305D+37 36.794701 84.722929 Vib (Bot) 0.411721D+17 16.614603 38.256537 Vib (Bot) 1 0.681519D+01 0.833478 1.919155 Vib (Bot) 2 0.681473D+01 0.833449 1.919086 Vib (Bot) 3 0.658754D+01 0.818723 1.885180 Vib (Bot) 4 0.658727D+01 0.818706 1.885140 Vib (Bot) 5 0.600068D+01 0.778201 1.791873 Vib (Bot) 6 0.599972D+01 0.778131 1.791712 Vib (Bot) 7 0.598036D+01 0.776727 1.788481 Vib (Bot) 8 0.558784D+01 0.747244 1.720592 Vib (Bot) 9 0.523825D+01 0.719186 1.655987 Vib (Bot) 10 0.523790D+01 0.719157 1.655921 Vib (Bot) 11 0.391544D+01 0.592780 1.364927 Vib (Bot) 12 0.376302D+01 0.575536 1.325221 Vib (Bot) 13 0.331082D+01 0.519935 1.197194 Vib (Bot) 14 0.331073D+01 0.519923 1.197168 Vib (Bot) 15 0.284546D+01 0.454153 1.045726 Vib (Bot) 16 0.275719D+01 0.440466 1.014211 Vib (Bot) 17 0.268851D+01 0.429512 0.988987 Vib (Bot) 18 0.268836D+01 0.429487 0.988931 Vib (Bot) 19 0.230777D+01 0.363192 0.836280 Vib (Bot) 20 0.226464D+01 0.354999 0.817416 Vib (Bot) 21 0.226460D+01 0.354992 0.817399 Vib (Bot) 22 0.218091D+01 0.338637 0.779740 Vib (Bot) 23 0.217980D+01 0.338417 0.779235 Vib (Bot) 24 0.217976D+01 0.338408 0.779214 Vib (Bot) 25 0.211504D+01 0.325319 0.749074 Vib (Bot) 26 0.211482D+01 0.325272 0.748967 Vib (Bot) 27 0.210985D+01 0.324252 0.746617 Vib (Bot) 28 0.174327D+01 0.241366 0.555765 Vib (Bot) 29 0.174324D+01 0.241356 0.555743 Vib (Bot) 30 0.170873D+01 0.232673 0.535750 Vib (Bot) 31 0.162564D+01 0.211023 0.485900 Vib (Bot) 32 0.158179D+01 0.199149 0.458557 Vib (Bot) 33 0.146734D+01 0.166531 0.383451 Vib (Bot) 34 0.146734D+01 0.166530 0.383450 Vib (Bot) 35 0.142510D+01 0.153846 0.354244 Vib (Bot) 36 0.142510D+01 0.153846 0.354243 Vib (V=0) 0.441768D+20 19.645194 45.234732 Vib (V=0) 1 0.733351D+01 0.865312 1.992454 Vib (V=0) 2 0.733305D+01 0.865284 1.992391 Vib (V=0) 3 0.710648D+01 0.851655 1.961008 Vib (V=0) 4 0.710622D+01 0.851639 1.960971 Vib (V=0) 5 0.652148D+01 0.814346 1.875101 Vib (V=0) 6 0.652051D+01 0.814282 1.874953 Vib (V=0) 7 0.650123D+01 0.812995 1.871991 Vib (V=0) 8 0.611016D+01 0.786053 1.809953 Vib (V=0) 9 0.576206D+01 0.760577 1.751294 Vib (V=0) 10 0.576171D+01 0.760552 1.751235 Vib (V=0) 11 0.444723D+01 0.648090 1.492282 Vib (V=0) 12 0.429609D+01 0.633073 1.457705 Vib (V=0) 13 0.384836D+01 0.585275 1.347646 Vib (V=0) 14 0.384827D+01 0.585266 1.347624 Vib (V=0) 15 0.338906D+01 0.530079 1.220552 Vib (V=0) 16 0.330216D+01 0.518797 1.194575 Vib (V=0) 17 0.323461D+01 0.509822 1.173908 Vib (V=0) 18 0.323446D+01 0.509802 1.173862 Vib (V=0) 19 0.286131D+01 0.456565 1.051279 Vib (V=0) 20 0.281918D+01 0.450123 1.036446 Vib (V=0) 21 0.281914D+01 0.450117 1.036432 Vib (V=0) 22 0.273749D+01 0.437352 1.007040 Vib (V=0) 23 0.273641D+01 0.437182 1.006648 Vib (V=0) 24 0.273637D+01 0.437175 1.006632 Vib (V=0) 25 0.267334D+01 0.427054 0.983328 Vib (V=0) 26 0.267312D+01 0.427018 0.983246 Vib (V=0) 27 0.266829D+01 0.426233 0.981437 Vib (V=0) 28 0.231356D+01 0.364281 0.838788 Vib (V=0) 29 0.231352D+01 0.364274 0.838772 Vib (V=0) 30 0.228038D+01 0.358007 0.824343 Vib (V=0) 31 0.220079D+01 0.342579 0.788817 Vib (V=0) 32 0.215893D+01 0.334239 0.769614 Vib (V=0) 33 0.205019D+01 0.311794 0.717932 Vib (V=0) 34 0.205019D+01 0.311794 0.717932 Vib (V=0) 35 0.201027D+01 0.303255 0.698270 Vib (V=0) 36 0.201027D+01 0.303254 0.698269 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.404788D+10 9.607228 22.121459 Rotational 0.348561D+08 7.542279 17.366739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 83 -0.000001554 0.000000180 -0.000000000 2 83 0.000001554 0.000000180 -0.000000000 3 83 0.000000933 0.000001256 0.000000000 4 83 -0.000000621 -0.000001436 0.000000000 5 83 0.000000621 -0.000001436 0.000000000 6 83 -0.000000933 0.000001256 -0.000000000 7 50 0.000000000 -0.000000000 -0.000000120 8 50 0.000001454 -0.000000840 -0.000000415 9 50 -0.000001454 -0.000000840 -0.000000415 10 50 -0.000000000 0.000001679 -0.000000415 11 50 0.000001454 -0.000000840 0.000000415 12 50 -0.000001454 -0.000000840 0.000000415 13 50 -0.000000000 0.000001679 0.000000415 14 50 0.000000000 -0.000000000 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001679 RMS 0.000000882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001113 RMS 0.000000369 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00577 0.00577 0.00599 0.00746 0.00747 Eigenvalues --- 0.00747 0.00790 0.00790 0.00911 0.01196 Eigenvalues --- 0.01196 0.01221 0.01826 0.01826 0.01927 Eigenvalues --- 0.02373 0.02373 0.02459 0.02459 0.02570 Eigenvalues --- 0.02587 0.02587 0.02723 0.02894 0.03137 Eigenvalues --- 0.03138 0.03140 0.03141 0.03565 0.03635 Eigenvalues --- 0.03685 0.03686 0.04119 0.04217 0.04217 Eigenvalues --- 0.04495 Angle between quadratic step and forces= 34.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.77433 0.00000 0.00000 0.00004 0.00004 5.77437 R2 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R3 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R4 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R5 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R6 5.77433 0.00000 0.00000 0.00004 0.00004 5.77437 R7 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R8 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R9 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R10 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R11 5.77433 0.00000 0.00000 0.00004 0.00004 5.77437 R12 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R13 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R14 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R15 5.81791 -0.00000 0.00000 -0.00001 -0.00001 5.81790 R16 5.54129 -0.00000 0.00000 -0.00002 -0.00002 5.54127 R17 5.54129 -0.00000 0.00000 -0.00002 -0.00002 5.54127 R18 5.54129 -0.00000 0.00000 -0.00002 -0.00002 5.54127 R19 6.40099 -0.00000 0.00000 -0.00002 -0.00002 6.40097 R20 6.40099 -0.00000 0.00000 -0.00002 -0.00002 6.40097 R21 6.40099 -0.00000 0.00000 -0.00002 -0.00002 6.40097 R22 5.54129 -0.00000 0.00000 -0.00002 -0.00002 5.54127 R23 5.54129 -0.00000 0.00000 -0.00002 -0.00002 5.54127 R24 5.54129 -0.00000 0.00000 -0.00002 -0.00002 5.54127 A1 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A2 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A3 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A4 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A5 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A6 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A7 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A8 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A9 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A10 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A11 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A12 1.83262 -0.00000 0.00000 -0.00001 -0.00001 1.83260 A13 1.83074 -0.00000 0.00000 -0.00002 -0.00002 1.83072 A14 1.83074 -0.00000 0.00000 -0.00002 -0.00002 1.83072 A15 1.83074 -0.00000 0.00000 -0.00002 -0.00002 1.83072 A16 1.91242 -0.00000 0.00000 -0.00001 -0.00001 1.91242 A17 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A18 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A19 1.98501 0.00000 0.00000 0.00002 0.00002 1.98503 A20 1.91242 -0.00000 0.00000 -0.00001 -0.00001 1.91242 A21 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A22 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A23 1.98501 0.00000 0.00000 0.00002 0.00002 1.98503 A24 1.91242 -0.00000 0.00000 -0.00001 -0.00001 1.91242 A25 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A26 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A27 1.98501 0.00000 0.00000 0.00002 0.00002 1.98503 A28 1.91242 -0.00000 0.00000 -0.00001 -0.00001 1.91242 A29 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A30 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A31 1.98501 0.00000 0.00000 0.00002 0.00002 1.98503 A32 1.91242 -0.00000 0.00000 -0.00001 -0.00001 1.91242 A33 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A34 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A35 1.98501 0.00000 0.00000 0.00002 0.00002 1.98503 A36 1.91242 -0.00000 0.00000 -0.00001 -0.00001 1.91242 A37 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A38 1.96017 0.00000 0.00000 0.00002 0.00002 1.96019 A39 1.98501 0.00000 0.00000 0.00002 0.00002 1.98503 A40 1.83074 -0.00000 0.00000 -0.00002 -0.00002 1.83072 A41 1.83074 -0.00000 0.00000 -0.00002 -0.00002 1.83072 A42 1.83074 -0.00000 0.00000 -0.00002 -0.00002 1.83072 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 1.21184 -0.00000 0.00000 -0.00001 -0.00001 1.21184 D3 -1.21184 0.00000 0.00000 0.00001 0.00001 -1.21184 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -2.11534 -0.00000 0.00000 -0.00002 -0.00002 -2.11536 D6 0.07589 0.00000 0.00000 0.00002 0.00002 0.07591 D7 2.11534 0.00000 0.00000 0.00002 0.00002 2.11536 D8 -0.07589 -0.00000 0.00000 -0.00002 -0.00002 -0.07591 D9 2.11534 0.00000 0.00000 0.00002 0.00002 2.11536 D10 -0.07589 -0.00000 0.00000 -0.00002 -0.00002 -0.07591 D11 -2.11534 -0.00000 0.00000 -0.00002 -0.00002 -2.11536 D12 0.07589 0.00000 0.00000 0.00002 0.00002 0.07591 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D14 1.21184 -0.00000 0.00000 -0.00001 -0.00001 1.21184 D15 -1.21184 0.00000 0.00000 0.00001 0.00001 -1.21184 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -2.11534 -0.00000 0.00000 -0.00002 -0.00002 -2.11536 D18 0.07589 0.00000 0.00000 0.00002 0.00002 0.07591 D19 2.11534 0.00000 0.00000 0.00002 0.00002 2.11536 D20 -0.07589 -0.00000 0.00000 -0.00002 -0.00002 -0.07591 D21 2.11534 0.00000 0.00000 0.00002 0.00002 2.11536 D22 -0.07589 -0.00000 0.00000 -0.00002 -0.00002 -0.07591 D23 -2.11534 -0.00000 0.00000 -0.00002 -0.00002 -2.11536 D24 0.07589 0.00000 0.00000 0.00002 0.00002 0.07591 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 1.21184 -0.00000 0.00000 -0.00001 -0.00001 1.21184 D27 -1.21184 0.00000 0.00000 0.00001 0.00001 -1.21184 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -2.11534 -0.00000 0.00000 -0.00002 -0.00002 -2.11536 D30 0.07589 0.00000 0.00000 0.00002 0.00002 0.07591 D31 2.11534 0.00000 0.00000 0.00002 0.00002 2.11536 D32 -0.07589 -0.00000 0.00000 -0.00002 -0.00002 -0.07591 D33 2.11534 0.00000 0.00000 0.00002 0.00002 2.11536 D34 -0.07589 -0.00000 0.00000 -0.00002 -0.00002 -0.07591 D35 -2.11534 -0.00000 0.00000 -0.00002 -0.00002 -2.11536 D36 0.07589 0.00000 0.00000 0.00002 0.00002 0.07591 D37 -0.12045 -0.00000 0.00000 -0.00003 -0.00003 -0.12048 D38 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 D39 0.96202 -0.00000 0.00000 -0.00002 -0.00002 0.96200 D40 -2.04448 -0.00000 0.00000 0.00001 0.00001 -2.04448 D41 0.12045 0.00000 0.00000 0.00003 0.00003 0.12048 D42 -0.96202 0.00000 0.00000 0.00002 0.00002 -0.96200 D43 0.12045 0.00000 0.00000 0.00003 0.00003 0.12048 D44 -2.04448 -0.00000 0.00000 0.00001 0.00001 -2.04448 D45 -0.96202 0.00000 0.00000 0.00002 0.00002 -0.96200 D46 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 D47 -0.12045 -0.00000 0.00000 -0.00003 -0.00003 -0.12048 D48 0.96202 -0.00000 0.00000 -0.00002 -0.00002 0.96200 D49 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 D50 -0.12045 -0.00000 0.00000 -0.00003 -0.00003 -0.12048 D51 0.96202 -0.00000 0.00000 -0.00002 -0.00002 0.96200 D52 0.12045 0.00000 0.00000 0.00003 0.00003 0.12048 D53 -2.04448 -0.00000 0.00000 0.00001 0.00001 -2.04448 D54 -0.96202 0.00000 0.00000 0.00002 0.00002 -0.96200 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D56 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D58 0.12045 0.00000 0.00000 0.00003 0.00003 0.12048 D59 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 D60 -2.04448 -0.00000 0.00000 0.00001 0.00001 -2.04448 D61 -0.12045 -0.00000 0.00000 -0.00003 -0.00003 -0.12048 D62 -0.96202 0.00000 0.00000 0.00002 0.00002 -0.96200 D63 0.96202 -0.00000 0.00000 -0.00002 -0.00002 0.96200 D64 -0.12045 -0.00000 0.00000 -0.00003 -0.00003 -0.12048 D65 -2.04448 -0.00000 0.00000 0.00001 0.00001 -2.04448 D66 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 D67 0.12045 0.00000 0.00000 0.00003 0.00003 0.12048 D68 0.96202 -0.00000 0.00000 -0.00002 -0.00002 0.96200 D69 -0.96202 0.00000 0.00000 0.00002 0.00002 -0.96200 D70 -2.04448 -0.00000 0.00000 0.00001 0.00001 -2.04448 D71 -0.12045 -0.00000 0.00000 -0.00003 -0.00003 -0.12048 D72 0.12045 0.00000 0.00000 0.00003 0.00003 0.12048 D73 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 D74 -0.96202 0.00000 0.00000 0.00002 0.00002 -0.96200 D75 0.96202 -0.00000 0.00000 -0.00002 -0.00002 0.96200 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-3.709024D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0556 -DE/DX = 0.0 ! ! R2 R(1,8) 3.0787 -DE/DX = 0.0 ! ! R3 R(1,11) 3.0787 -DE/DX = 0.0 ! ! R4 R(2,9) 3.0787 -DE/DX = 0.0 ! ! R5 R(2,12) 3.0787 -DE/DX = 0.0 ! ! R6 R(3,4) 3.0556 -DE/DX = 0.0 ! ! R7 R(3,9) 3.0787 -DE/DX = 0.0 ! ! R8 R(3,12) 3.0787 -DE/DX = 0.0 ! ! R9 R(4,10) 3.0787 -DE/DX = 0.0 ! ! R10 R(4,13) 3.0787 -DE/DX = 0.0 ! ! R11 R(5,6) 3.0556 -DE/DX = 0.0 ! ! R12 R(5,10) 3.0787 -DE/DX = 0.0 ! ! R13 R(5,13) 3.0787 -DE/DX = 0.0 ! ! R14 R(6,8) 3.0787 -DE/DX = 0.0 ! ! R15 R(6,11) 3.0787 -DE/DX = 0.0 ! ! R16 R(7,8) 2.9323 -DE/DX = 0.0 ! ! R17 R(7,9) 2.9323 -DE/DX = 0.0 ! ! R18 R(7,10) 2.9323 -DE/DX = 0.0 ! ! R19 R(8,11) 3.3873 -DE/DX = 0.0 ! ! R20 R(9,12) 3.3873 -DE/DX = 0.0 ! ! R21 R(10,13) 3.3873 -DE/DX = 0.0 ! ! R22 R(11,14) 2.9323 -DE/DX = 0.0 ! ! R23 R(12,14) 2.9323 -DE/DX = 0.0 ! ! R24 R(13,14) 2.9323 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.0011 -DE/DX = 0.0 ! ! A2 A(2,1,11) 105.0011 -DE/DX = 0.0 ! ! A3 A(1,2,9) 105.0011 -DE/DX = 0.0 ! ! A4 A(1,2,12) 105.0011 -DE/DX = 0.0 ! ! A5 A(4,3,9) 105.0011 -DE/DX = 0.0 ! ! A6 A(4,3,12) 105.0011 -DE/DX = 0.0 ! ! A7 A(3,4,10) 105.0011 -DE/DX = 0.0 ! ! A8 A(3,4,13) 105.0011 -DE/DX = 0.0 ! ! A9 A(6,5,10) 105.0011 -DE/DX = 0.0 ! ! A10 A(6,5,13) 105.0011 -DE/DX = 0.0 ! ! A11 A(5,6,8) 105.0011 -DE/DX = 0.0 ! ! A12 A(5,6,11) 105.0011 -DE/DX = 0.0 ! ! A13 A(8,7,9) 104.8934 -DE/DX = 0.0 ! ! A14 A(8,7,10) 104.8934 -DE/DX = 0.0 ! ! A15 A(9,7,10) 104.8934 -DE/DX = 0.0 ! ! A16 A(1,8,6) 109.5738 -DE/DX = 0.0 ! ! A17 A(1,8,7) 112.3097 -DE/DX = 0.0 ! ! A18 A(6,8,7) 112.3097 -DE/DX = 0.0 ! ! A19 A(7,8,11) 113.7329 -DE/DX = 0.0 ! ! A20 A(2,9,3) 109.5738 -DE/DX = 0.0 ! ! A21 A(2,9,7) 112.3097 -DE/DX = 0.0 ! ! A22 A(3,9,7) 112.3097 -DE/DX = 0.0 ! ! A23 A(7,9,12) 113.7329 -DE/DX = 0.0 ! ! A24 A(4,10,5) 109.5738 -DE/DX = 0.0 ! ! A25 A(4,10,7) 112.3097 -DE/DX = 0.0 ! ! A26 A(5,10,7) 112.3097 -DE/DX = 0.0 ! ! A27 A(7,10,13) 113.7329 -DE/DX = 0.0 ! ! A28 A(1,11,6) 109.5738 -DE/DX = 0.0 ! ! A29 A(1,11,14) 112.3097 -DE/DX = 0.0 ! ! A30 A(6,11,14) 112.3097 -DE/DX = 0.0 ! ! A31 A(8,11,14) 113.7329 -DE/DX = 0.0 ! ! A32 A(2,12,3) 109.5738 -DE/DX = 0.0 ! ! A33 A(2,12,14) 112.3097 -DE/DX = 0.0 ! ! A34 A(3,12,14) 112.3097 -DE/DX = 0.0 ! ! A35 A(9,12,14) 113.7329 -DE/DX = 0.0 ! ! A36 A(4,13,5) 109.5738 -DE/DX = 0.0 ! ! A37 A(4,13,14) 112.3097 -DE/DX = 0.0 ! ! A38 A(5,13,14) 112.3097 -DE/DX = 0.0 ! ! A39 A(10,13,14) 113.7329 -DE/DX = 0.0 ! ! A40 A(11,14,12) 104.8934 -DE/DX = 0.0 ! ! A41 A(11,14,13) 104.8934 -DE/DX = 0.0 ! ! A42 A(12,14,13) 104.8934 -DE/DX = 0.0 ! ! D1 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,12) 69.4335 -DE/DX = 0.0 ! ! D3 D(11,1,2,9) -69.4335 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -121.2002 -DE/DX = 0.0 ! ! D6 D(2,1,8,7) 4.3484 -DE/DX = 0.0 ! ! D7 D(2,1,11,6) 121.2002 -DE/DX = 0.0 ! ! D8 D(2,1,11,14) -4.3484 -DE/DX = 0.0 ! ! D9 D(1,2,9,3) 121.2002 -DE/DX = 0.0 ! ! D10 D(1,2,9,7) -4.3484 -DE/DX = 0.0 ! ! D11 D(1,2,12,3) -121.2002 -DE/DX = 0.0 ! ! D12 D(1,2,12,14) 4.3484 -DE/DX = 0.0 ! ! D13 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,13) 69.4335 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) -69.4335 -DE/DX = 0.0 ! ! D16 D(12,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,9,2) -121.2002 -DE/DX = 0.0 ! ! D18 D(4,3,9,7) 4.3484 -DE/DX = 0.0 ! ! D19 D(4,3,12,2) 121.2002 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) -4.3484 -DE/DX = 0.0 ! ! D21 D(3,4,10,5) 121.2002 -DE/DX = 0.0 ! ! D22 D(3,4,10,7) -4.3484 -DE/DX = 0.0 ! ! D23 D(3,4,13,5) -121.2002 -DE/DX = 0.0 ! ! D24 D(3,4,13,14) 4.3484 -DE/DX = 0.0 ! ! D25 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,11) 69.4335 -DE/DX = 0.0 ! ! D27 D(13,5,6,8) -69.4335 -DE/DX = 0.0 ! ! D28 D(13,5,6,11) 0.0 -DE/DX = 0.0 ! ! D29 D(6,5,10,4) -121.2002 -DE/DX = 0.0 ! ! D30 D(6,5,10,7) 4.3484 -DE/DX = 0.0 ! ! D31 D(6,5,13,4) 121.2002 -DE/DX = 0.0 ! ! D32 D(6,5,13,14) -4.3484 -DE/DX = 0.0 ! ! D33 D(5,6,8,1) 121.2002 -DE/DX = 0.0 ! ! D34 D(5,6,8,7) -4.3484 -DE/DX = 0.0 ! ! D35 D(5,6,11,1) -121.2002 -DE/DX = 0.0 ! ! D36 D(5,6,11,14) 4.3484 -DE/DX = 0.0 ! ! D37 D(9,7,8,1) -6.9014 -DE/DX = 0.0 ! ! D38 D(9,7,8,6) 117.1403 -DE/DX = 0.0 ! ! D39 D(9,7,8,11) 55.1195 -DE/DX = 0.0 ! ! D40 D(10,7,8,1) -117.1403 -DE/DX = 0.0 ! ! D41 D(10,7,8,6) 6.9014 -DE/DX = 0.0 ! ! D42 D(10,7,8,11) -55.1195 -DE/DX = 0.0 ! ! D43 D(8,7,9,2) 6.9014 -DE/DX = 0.0 ! ! D44 D(8,7,9,3) -117.1403 -DE/DX = 0.0 ! ! D45 D(8,7,9,12) -55.1195 -DE/DX = 0.0 ! ! D46 D(10,7,9,2) 117.1403 -DE/DX = 0.0 ! ! D47 D(10,7,9,3) -6.9014 -DE/DX = 0.0 ! ! D48 D(10,7,9,12) 55.1195 -DE/DX = 0.0 ! ! D49 D(8,7,10,4) 117.1403 -DE/DX = 0.0 ! ! D50 D(8,7,10,5) -6.9014 -DE/DX = 0.0 ! ! D51 D(8,7,10,13) 55.1195 -DE/DX = 0.0 ! ! D52 D(9,7,10,4) 6.9014 -DE/DX = 0.0 ! ! D53 D(9,7,10,5) -117.1403 -DE/DX = 0.0 ! ! D54 D(9,7,10,13) -55.1195 -DE/DX = 0.0 ! ! D55 D(7,8,11,14) 0.0 -DE/DX = 0.0 ! ! D56 D(7,9,12,14) 0.0 -DE/DX = 0.0 ! ! D57 D(7,10,13,14) 0.0 -DE/DX = 0.0 ! ! D58 D(1,11,14,12) 6.9014 -DE/DX = 0.0 ! ! D59 D(1,11,14,13) 117.1403 -DE/DX = 0.0 ! ! D60 D(6,11,14,12) -117.1403 -DE/DX = 0.0 ! ! D61 D(6,11,14,13) -6.9014 -DE/DX = 0.0 ! ! D62 D(8,11,14,12) -55.1195 -DE/DX = 0.0 ! ! D63 D(8,11,14,13) 55.1195 -DE/DX = 0.0 ! ! D64 D(2,12,14,11) -6.9014 -DE/DX = 0.0 ! ! D65 D(2,12,14,13) -117.1403 -DE/DX = 0.0 ! ! D66 D(3,12,14,11) 117.1403 -DE/DX = 0.0 ! ! D67 D(3,12,14,13) 6.9014 -DE/DX = 0.0 ! ! D68 D(9,12,14,11) 55.1195 -DE/DX = 0.0 ! ! D69 D(9,12,14,13) -55.1195 -DE/DX = 0.0 ! ! D70 D(4,13,14,11) -117.1403 -DE/DX = 0.0 ! ! D71 D(4,13,14,12) -6.9014 -DE/DX = 0.0 ! ! D72 D(5,13,14,11) 6.9014 -DE/DX = 0.0 ! ! D73 D(5,13,14,12) 117.1403 -DE/DX = 0.0 ! ! D74 D(10,13,14,11) -55.1195 -DE/DX = 0.0 ! ! D75 D(10,13,14,12) 55.1195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101092D+04 0.149803D+03 0.166678D+03 aniso 0.297618D+03 0.441024D+02 0.490705D+02 xx 0.111011D+04 0.164501D+03 0.183032D+03 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.111014D+04 0.164506D+03 0.183037D+03 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.812507D+03 0.120401D+03 0.133964D+03 ---------------------------------------------------------------------- 1\1\GINC-ROSTOV\Freq\RMN15L\def2TZVPP\Bi6Sn8(4-)\NIKITA\17-Jan-2019\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq \\propenyl dieniliy\\-4,1\Bi,-1.5278213696,3.7865555734,0.\Bi,1.527821 3696,3.7865555734,0.\Bi,4.0431641006,-0.5701458352,0.\Bi,2.515342731,- 3.2164100722,0.\Bi,-2.515342731,-3.2164100722,0.\Bi,-4.0431641006,-0.5 701458352,0.\Sn,0.,-0.0000001114,2.8738124024\Sn,-2.3247073515,1.34217 03038,1.6936293269\Sn,2.3247073515,1.3421703038,1.6936293269\Sn,0.,-2. 6843409417,1.6936293269\Sn,-2.3247073515,1.3421703038,-1.6936293269\Sn ,2.3247073515,1.3421703038,-1.6936293269\Sn,0.,-2.6843409417,-1.693629 3269\Sn,0.,-0.0000001114,-2.8738124024\\Version=EM64L-G16RevB.01\State =1-A1'\HF=-2993.2053584\RMSD=5.365e-09\RMSF=8.820e-07\ZeroPoint=0.0065 887\Thermal=0.0373351\Dipole=0.,0.,0.\DipoleDeriv=-0.138764,0.2440739, 0.,0.4068645,-0.7993749,0.,0.,0.,-0.3164243,-0.138764,-0.2440739,0.,-0 .4068645,-0.7993749,0.,0.,0.,-0.3164243,-0.9164318,0.0421726,0.,0.2048 184,-0.021856,0.,0.,0.,-0.3165008,-0.3525255,0.5301796,0.,0.3675948,-0 .5859394,0.,0.,0.,-0.3164864,-0.3525255,-0.5301796,0.,-0.3675948,-0.58 59394,0.,0.,0.,-0.3164864,-0.9164318,-0.0421726,0.,-0.2048184,-0.02185 6,0.,0.,0.,-0.3165008,-0.4220653,0.,0.,0.,-0.4223565,-0.0000159,0.,0.0 00149,-0.4593471,-0.0898048,0.0575685,0.2675917,0.057667,-0.0236613,-0 .1544998,0.4176652,-0.2411119,-0.1970324,-0.0898048,-0.0575685,-0.2675 917,-0.057667,-0.0236613,-0.1544998,-0.4176652,-0.2411119,-0.1970324,0 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CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 5 hours 11 minutes 56.6 seconds. Elapsed time: 0 days 0 hours 51 minutes 60.0 seconds. File lengths (MBytes): RWF= 655 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 17 16:15:05 2019.